LAMMPS (11 Aug 2017) Lattice spacing in x,y,z = 4.07541 4.07541 4.07541 Created orthogonal box = (0 0 0) to (4.99134 2.88175 136.47) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 6.65511 5.7635 7.05881 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 = 10.667 ghost atom cutoff = 10.667 binsize = 5.33348, bins = 1 1 26 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) = 4.409 | 4.409 | 4.409 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 0 -343.3253 -343.3253 2775.905 -1882.7351 -1882.7351 12093.185 -343.3253 0 100 -344.15279 -344.15279 -80.155863 88.147194 -426.05769 97.442904 -344.15279 0 200 -344.16078 -344.16078 71.484543 48.023268 91.443861 74.9865 -344.16078 0 300 -344.1662 -344.1662 107.68141 107.90306 136.26151 78.879649 -344.1662 0 400 -344.68459 -344.68459 1510.5027 3697.6446 -3520.1998 4354.0635 -344.68459 0 500 -344.94814 -344.94814 -568.77034 -966.99762 -455.79633 -283.51708 -344.94814 0 600 -345.01955 -345.01955 234.2916 697.56818 203.09941 -197.79279 -345.01955 0 700 -345.04207 -345.04207 86.520502 197.23811 -16.495687 78.819081 -345.04207 0 800 -345.05649 -345.05649 45.706203 28.919412 -9.2392933 117.43849 -345.05649 0 900 -345.06736 -345.06736 271.01299 248.4261 593.05606 -28.443197 -345.06736 0 1000 -345.07067 -345.07067 11.168427 97.7877 -45.634317 -18.648102 -345.07067 0 1100 -345.07313 -345.07313 -10.971171 28.355855 -12.107437 -49.16193 -345.07313 0 1200 -345.07684 -345.07684 -870.66985 -594.80085 -932.84697 -1084.3617 -345.07684 0 1300 -345.08212 -345.08212 -43.867261 -43.692018 -26.852019 -61.057747 -345.08212 0 1400 -345.08706 -345.08706 -41.653298 -47.763251 -8.4761455 -68.720499 -345.08706 0 1500 -345.08762 -345.08762 10.544178 13.51271 30.323499 -12.203676 -345.08762 0 1600 -345.0879 -345.0879 -38.697053 -51.740024 -29.926409 -34.424725 -345.0879 0 1700 -345.08814 -345.08814 25.746895 14.022829 60.003966 3.2138899 -345.08814 0 1800 -345.08846 -345.08846 0.65577843 5.1553068 -8.2054775 5.017506 -345.08846 0 1900 -345.08855 -345.08855 -3.8735635 6.3243693 -14.723089 -3.221971 -345.08855 0 2000 -345.08857 -345.08857 3.5518834 5.5771862 -4.1586736 9.2371377 -345.08857 0 2100 -345.08857 -345.08857 -3.0503981 -3.067144 -4.1994619 -1.8845884 -345.08857 0 2200 -345.08858 -345.08858 -4.929712 -6.1318948 -4.5119323 -4.1453088 -345.08858 0 2300 -345.08858 -345.08858 -0.35804511 -0.59292886 -0.059088744 -0.42211772 -345.08858 0 2400 -345.08859 -345.08859 -1.4338405 -4.7482566 -4.9750066 5.4217417 -345.08859 0 2500 -345.08859 -345.08859 -0.13989379 -0.07853595 -0.2545739 -0.086571512 -345.08859 0 2600 -345.08859 -345.08859 1.0336173 1.0479283 0.50592232 1.5470011 -345.08859 0 2700 -345.08859 -345.08859 0.16962528 0.12498158 -0.096431289 0.48032555 -345.08859 0 2800 -345.08859 -345.08859 2.3946805 2.563642 3.4629681 1.1574315 -345.08859 0 2900 -345.08859 -345.08859 0.30140549 0.19541585 0.19441505 0.51438556 -345.08859 0 3000 -345.08859 -345.08859 -0.088761344 -0.13356133 -0.26876559 0.13604288 -345.08859 0 3100 -345.08859 -345.08859 -0.15801221 0.0098495264 -0.22318337 -0.26070278 -345.08859 0 3200 -345.08859 -345.08859 -0.074577532 -0.07615767 -0.067171726 -0.0804032 -345.08859 0 3274 -345.08859 -345.08859 0.00019574304 0.01877957 0.0041877323 -0.022380073 -345.08859 0 Loop time of 13.4353 on 1 procs for 3274 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.325296418 -345.088587225 -345.088587225 Force two-norm initial, final = 16.4263 6.41923e-05 Force max component initial, final = 14.8164 2.74418e-05 Final line search alpha, max atom move = 1 2.74418e-05 Iterations, force evaluations = 3274 6546 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.643 | 10.643 | 10.643 | 0.0 | 79.21 Neigh | 1.8386 | 1.8386 | 1.8386 | 0.0 | 13.69 Comm | 0.32893 | 0.32893 | 0.32893 | 0.0 | 2.45 Output | 0.0012441 | 0.0012441 | 0.0012441 | 0.0 | 0.01 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.6237 | | | 4.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5869 ave 5869 max 5869 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 36086 ave 36086 max 36086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 36086 Ave neighs/atom = 311.086 Neighbor list builds = 1605 Dangerous builds = 985 Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... 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 : 3274 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 3274 -343.3019 -343.3019 2532.5608 2396.1015 -6717.2062 11918.787 -343.3019 0 3300 -344.09674 -344.09674 -804.96939 -2573.0575 1909.1064 -1750.9571 -344.09674 0 3400 -344.91111 -344.91111 169.79857 2125.6405 -3068.5528 1452.308 -344.91111 0 3500 -345.05916 -345.05916 -111.4362 -576.48679 -196.44826 438.62646 -345.05916 0 3600 -345.06902 -345.06902 -100.05322 -132.36218 -62.452514 -105.34496 -345.06902 0 3700 -345.07143 -345.07143 -81.661213 1.5311766 -26.556019 -219.9588 -345.07143 0 3800 -345.07295 -345.07295 -7.0382015 -7.5229826 -32.293923 18.702302 -345.07295 0 3900 -345.07323 -345.07323 2.633972 -4.0321739 3.2484018 8.6856881 -345.07323 0 4000 -345.07354 -345.07354 -5.1436135 20.553196 5.360644 -41.34468 -345.07354 0 4100 -345.07372 -345.07372 -0.59067156 0.62247084 5.4308868 -7.8253723 -345.07372 0 4200 -345.0738 -345.0738 -4.9604064 -9.6121086 -11.658876 6.3897655 -345.0738 0 4300 -345.07422 -345.07422 1.0909237 -1.2842861 2.3631979 2.1938591 -345.07422 0 4400 -345.07422 -345.07422 -1.0313468 -4.9992738 -6.1958802 8.1011137 -345.07422 0 4500 -345.07423 -345.07423 0.52310304 1.5541741 1.8364344 -1.8212993 -345.07423 0 4600 -345.07423 -345.07423 -2.1944494 -1.9198348 -1.7155977 -2.9479157 -345.07423 0 4700 -345.07423 -345.07423 -0.55983337 -0.40396793 -0.36214769 -0.91338448 -345.07423 0 4800 -345.07423 -345.07423 1.7140963 7.1061524 1.5209949 -3.4848584 -345.07423 0 4900 -345.07424 -345.07424 -1.8723693 2.657903 1.0856298 -9.3606408 -345.07424 0 5000 -345.07425 -345.07425 1.3394408 2.1942372 2.4116094 -0.58752398 -345.07425 0 5100 -345.07425 -345.07425 -0.27745015 -0.48552411 -0.16490344 -0.1819229 -345.07425 0 5200 -345.07425 -345.07425 -0.15206843 -0.081939471 -0.037784357 -0.33648147 -345.07425 0 5300 -345.07425 -345.07425 0.0040811474 0.007533421 -0.0031515761 0.0078615974 -345.07425 0 5400 -345.07425 -345.07425 -0.14831641 -0.1425872 -0.1908141 -0.11154795 -345.07425 0 5500 -345.07425 -345.07425 0.07005134 -0.0070818334 -0.035784044 0.2530199 -345.07425 0 5600 -345.07425 -345.07425 0.030383387 0.12323428 0.14987982 -0.18196395 -345.07425 0 5657 -345.07425 -345.07425 0.0069863431 -6.1463094e-05 -0.0055493207 0.026569813 -345.07425 0 Loop time of 9.6098 on 1 procs for 2383 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.301898327 -345.074246103 -345.074246103 Force two-norm initial, final = 18.1202 4.42933e-05 Force max component initial, final = 14.6203 3.25732e-05 Final line search alpha, max atom move = 1 3.25732e-05 Iterations, force evaluations = 2383 4766 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.9926 | 7.9926 | 7.9926 | 0.0 | 83.17 Neigh | 0.94422 | 0.94422 | 0.94422 | 0.0 | 9.83 Comm | 0.21482 | 0.21482 | 0.21482 | 0.0 | 2.24 Output | 0.00096869 | 0.00096869 | 0.00096869 | 0.0 | 0.01 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.4572 | | | 4.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5886 ave 5886 max 5886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 36054 ave 36054 max 36054 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 36054 Ave neighs/atom = 310.81 Neighbor list builds = 808 Dangerous builds = 469 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 5657 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5657 -345.07425 -345.07425 0.0069863429 -6.1463232e-05 -0.0055493209 0.026569813 -345.07425 0 5700 -345.07425 -345.07425 -0.00051243233 -0.00072641201 -0.00034998966 -0.00046089531 -345.07425 0 5800 -345.07425 -345.07425 -1.3289854e-06 -1.0889884e-05 -1.6518912e-05 2.342184e-05 -345.07425 0 5836 -345.07425 -345.07425 -9.6427142e-07 -1.0681499e-06 -1.2037508e-06 -6.2091354e-07 -345.07425 0 Loop time of 0.665802 on 1 procs for 179 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -345.074246103 -345.074246103 -345.074246103 Force two-norm initial, final = 4.15441e-05 2.11954e-09 Force max component initial, final = 3.2576e-05 1.47586e-09 Final line search alpha, max atom move = 1 1.47586e-09 Iterations, force evaluations = 179 358 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62111 | 0.62111 | 0.62111 | 0.0 | 93.29 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.010899 | 0.010899 | 0.010899 | 0.0 | 1.64 Output | 7.5102e-05 | 7.5102e-05 | 7.5102e-05 | 0.0 | 0.01 Modify | 0.0003562 | 0.0003562 | 0.0003562 | 0.0 | 0.05 Other | | 0.03336 | | | 5.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5886 ave 5886 max 5886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 36054 ave 36054 max 36054 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 36054 Ave neighs/atom = 310.81 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 5836 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5836 -345.05876 -345.05876 12.253921 -512.51602 484.96968 64.308105 -345.05876 0 5900 -345.05907 -345.05907 -1.3061933 -2.932171 1.5561987 -2.5426075 -345.05907 0 6000 -345.05907 -345.05907 -0.24881922 -0.066718832 0.71108628 -1.3908251 -345.05907 0 6100 -345.05907 -345.05907 -1.8866845 -3.4155796 -3.1446409 0.90016687 -345.05907 0 6200 -345.05907 -345.05907 -0.34174984 -0.31770569 -0.50847578 -0.19906805 -345.05907 0 6300 -345.05907 -345.05907 -0.096830133 0.038220875 0.16965149 -0.49836277 -345.05907 0 6400 -345.05907 -345.05907 0.15855804 0.12834094 0.10756722 0.23976595 -345.05907 0 6500 -345.05907 -345.05907 -0.50536744 -0.39813544 -0.37939725 -0.73856963 -345.05907 0 6600 -345.05907 -345.05907 -0.0099611055 0.031941259 0.016776475 -0.078601051 -345.05907 0 6700 -345.05907 -345.05907 0.0025619971 0.0046852411 0.0051680959 -0.0021673458 -345.05907 0 6791 -345.05907 -345.05907 2.1525013e-05 0.00014322074 9.9232126e-05 -0.00017787783 -345.05907 0 Loop time of 3.48707 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 = -345.058760331 -345.059071661 -345.059071661 Force two-norm initial, final = 0.869751 5.03416e-07 Force max component initial, final = 0.628372 2.18083e-07 Final line search alpha, max atom move = 1 2.18083e-07 Iterations, force evaluations = 955 1910 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.2127 | 3.2127 | 3.2127 | 0.0 | 92.13 Neigh | 0.031748 | 0.031748 | 0.031748 | 0.0 | 0.91 Comm | 0.059722 | 0.059722 | 0.059722 | 0.0 | 1.71 Output | 0.00032878 | 0.00032878 | 0.00032878 | 0.0 | 0.01 Modify | 0.0018587 | 0.0018587 | 0.0018587 | 0.0 | 0.05 Other | | 0.1807 | | | 5.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5886 ave 5886 max 5886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 36054 ave 36054 max 36054 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 36054 Ave neighs/atom = 310.81 Neighbor list builds = 28 Dangerous builds = 18 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 6791 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6791 -345.01908 -345.01908 92.632057 -510.91418 481.03616 307.77419 -345.01908 0 6800 -345.01963 -345.01963 -16.6645 -31.593639 14.463165 -32.863025 -345.01963 0 6900 -345.01983 -345.01983 -1.2431971 -5.866105 3.1718262 -1.0353125 -345.01983 0 7000 -345.01983 -345.01983 -0.88957363 -1.5761396 -0.71883669 -0.37374462 -345.01983 0 7100 -345.01983 -345.01983 0.11803843 -0.10096453 0.74728004 -0.29220022 -345.01983 0 7200 -345.01983 -345.01983 0.006337562 -0.002829086 -0.0068354 0.028677172 -345.01983 0 7205 -345.01983 -345.01983 0.014250275 0.017252254 0.062623603 -0.037125034 -345.01983 0 Loop time of 1.56643 on 1 procs for 414 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -345.019079887 -345.019831005 -345.019831005 Force two-norm initial, final = 0.944871 9.6413e-05 Force max component initial, final = 0.626415 7.67625e-05 Final line search alpha, max atom move = 1 7.67625e-05 Iterations, force evaluations = 414 828 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3759 | 1.3759 | 1.3759 | 0.0 | 87.84 Neigh | 0.073579 | 0.073579 | 0.073579 | 0.0 | 4.70 Comm | 0.03016 | 0.03016 | 0.03016 | 0.0 | 1.93 Output | 0.00018096 | 0.00018096 | 0.00018096 | 0.0 | 0.01 Modify | 0.00079703 | 0.00079703 | 0.00079703 | 0.0 | 0.05 Other | | 0.08579 | | | 5.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5887 ave 5887 max 5887 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 36054 ave 36054 max 36054 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 36054 Ave neighs/atom = 310.81 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 : 7205 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7205 -344.96533 -344.96533 89.247252 -501.82056 413.0126 356.54972 -344.96533 0 7300 -344.96635 -344.96635 -12.72348 -1.5655458 -30.156264 -6.4486297 -344.96635 0 7400 -344.96635 -344.96635 0.12039912 0.18380266 -0.098379018 0.27577372 -344.96635 0 7500 -344.96635 -344.96635 0.23351801 0.27117194 0.25598907 0.17339301 -344.96635 0 7600 -344.96635 -344.96635 0.057329192 0.17220537 -0.13820978 0.13799199 -344.96635 0 7700 -344.96635 -344.96635 0.001742882 -0.052756038 0.020261012 0.037723672 -344.96635 0 7800 -344.96635 -344.96635 0.0022809896 0.0035651419 -0.001029478 0.0043073049 -344.96635 0 7900 -344.96635 -344.96635 0.00018575581 3.7794342e-05 0.00021690521 0.00030256788 -344.96635 0 8000 -344.96635 -344.96635 -3.8914196e-08 7.5590779e-08 -3.2965954e-07 1.3732617e-07 -344.96635 0 8100 -344.96635 -344.96635 -1.0116101e-08 -6.2009317e-09 -1.5143369e-08 -9.0040021e-09 -344.96635 0 8144 -344.96635 -344.96635 2.1963509e-09 4.3931956e-11 1.5046094e-09 5.0405114e-09 -344.96635 0 Loop time of 3.45944 on 1 procs for 939 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -344.965332855 -344.966349987 -344.966349987 Force two-norm initial, final = 0.918553 7.80702e-12 Force max component initial, final = 0.615325 6.18009e-12 Final line search alpha, max atom move = 1 6.18009e-12 Iterations, force evaluations = 939 1878 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.1379 | 3.1379 | 3.1379 | 0.0 | 90.71 Neigh | 0.078616 | 0.078616 | 0.078616 | 0.0 | 2.27 Comm | 0.06142 | 0.06142 | 0.06142 | 0.0 | 1.78 Output | 0.0003655 | 0.0003655 | 0.0003655 | 0.0 | 0.01 Modify | 0.0018823 | 0.0018823 | 0.0018823 | 0.0 | 0.05 Other | | 0.1792 | | | 5.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5887 ave 5887 max 5887 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 36022 ave 36022 max 36022 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 36022 Ave neighs/atom = 310.534 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 : 8144 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8144 -344.90723 -344.90723 97.787777 -451.34783 357.0274 387.68376 -344.90723 0 8200 -344.90832 -344.90832 -8.0894302 31.1921 -51.528615 -3.9317749 -344.90832 0 8300 -344.90835 -344.90835 -2.6285917 -4.3274402 -3.9047424 0.34640754 -344.90835 0 8400 -344.90835 -344.90835 1.1130608 2.0195297 1.8751918 -0.55553908 -344.90835 0 8500 -344.90835 -344.90835 -0.098039489 0.073656681 0.046131051 -0.4139062 -344.90835 0 8600 -344.90835 -344.90835 0.28257871 0.093323815 0.11605196 0.63836036 -344.90835 0 8700 -344.90835 -344.90835 0.21613888 0.05954524 0.078690044 0.51018136 -344.90835 0 8800 -344.90835 -344.90835 0.23874755 0.0031622764 0.031981775 0.68109859 -344.90835 0 8900 -344.90835 -344.90835 -0.083337608 -0.25968738 0.17734064 -0.16766608 -344.90835 0 9000 -344.90835 -344.90835 0.0025178341 -0.015841862 0.0035542956 0.019841069 -344.90835 0 9100 -344.90835 -344.90835 -0.0033916313 -0.001697828 -0.0034695114 -0.0050075545 -344.90835 0 9159 -344.90835 -344.90835 -0.0010590423 -0.0015405339 -0.001286952 -0.0003496409 -344.90835 0 Loop time of 3.77379 on 1 procs for 1015 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -344.907232988 -344.90835296 -344.90835296 Force two-norm initial, final = 0.862803 3.2569e-06 Force max component initial, final = 0.553484 1.88997e-06 Final line search alpha, max atom move = 1 1.88997e-06 Iterations, force evaluations = 1015 2030 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.4325 | 3.4325 | 3.4325 | 0.0 | 90.96 Neigh | 0.077794 | 0.077794 | 0.077794 | 0.0 | 2.06 Comm | 0.066801 | 0.066801 | 0.066801 | 0.0 | 1.77 Output | 0.00039983 | 0.00039983 | 0.00039983 | 0.0 | 0.01 Modify | 0.0019495 | 0.0019495 | 0.0019495 | 0.0 | 0.05 Other | | 0.1943 | | | 5.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5888 ave 5888 max 5888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35998 ave 35998 max 35998 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35998 Ave neighs/atom = 310.328 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 : 9159 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9159 -344.85329 -344.85329 87.539827 -387.02268 287.90944 361.73272 -344.85329 0 9200 -344.85416 -344.85416 5.6841058 22.773547 6.554078 -12.275308 -344.85416 0 9300 -344.85422 -344.85422 5.1563373 8.5052967 3.8728478 3.0908675 -344.85422 0 9400 -344.85422 -344.85422 0.91415004 0.0090085577 0.010337428 2.7231041 -344.85422 0 9500 -344.85422 -344.85422 0.7446053 0.77474807 0.57733769 0.88173014 -344.85422 0 9600 -344.85422 -344.85422 0.0093779947 0.017747251 0.011596268 -0.0012095351 -344.85422 0 9700 -344.85422 -344.85422 -0.0010140091 -0.00061597335 -0.00087258498 -0.0015534689 -344.85422 0 9749 -344.85422 -344.85422 -3.4351728e-05 -2.5290458e-05 -3.0276053e-05 -4.7488671e-05 -344.85422 0 Loop time of 2.25638 on 1 procs for 590 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -344.853287504 -344.854216866 -344.854216866 Force two-norm initial, final = 0.751196 1.72333e-07 Force max component initial, final = 0.474619 5.82322e-08 Final line search alpha, max atom move = 1 5.82322e-08 Iterations, force evaluations = 590 1180 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.023 | 2.023 | 2.023 | 0.0 | 89.66 Neigh | 0.078084 | 0.078084 | 0.078084 | 0.0 | 3.46 Comm | 0.042503 | 0.042503 | 0.042503 | 0.0 | 1.88 Output | 0.00023127 | 0.00023127 | 0.00023127 | 0.0 | 0.01 Modify | 0.0011463 | 0.0011463 | 0.0011463 | 0.0 | 0.05 Other | | 0.1114 | | | 4.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5889 ave 5889 max 5889 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35910 ave 35910 max 35910 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35910 Ave neighs/atom = 309.569 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 : 9749 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9749 -344.80982 -344.80982 70.111667 -296.11913 212.66046 293.79367 -344.80982 0 9800 -344.8104 -344.8104 23.242658 22.775175 40.000722 6.9520788 -344.8104 0 9900 -344.81042 -344.81042 0.048981724 -0.79519866 -0.15666738 1.0988112 -344.81042 0 10000 -344.81042 -344.81042 -0.14098209 0.11444507 -0.10261557 -0.43477576 -344.81042 0 10100 -344.81042 -344.81042 -0.031375632 -0.022482489 -0.024460147 -0.047184258 -344.81042 0 10200 -344.81042 -344.81042 -5.6452734e-05 0.00028188206 -0.00035420699 -9.7033264e-05 -344.81042 0 10300 -344.81042 -344.81042 -2.9394246e-05 -5.4809571e-06 -9.9971404e-05 1.7269624e-05 -344.81042 0 10400 -344.81042 -344.81042 -7.9682065e-07 -4.4533767e-07 -6.6034957e-07 -1.2847747e-06 -344.81042 0 10500 -344.81042 -344.81042 1.040685e-08 -1.9633186e-08 2.0817537e-08 3.0036198e-08 -344.81042 0 10530 -344.81042 -344.81042 9.3424853e-09 1.1869295e-08 1.5849168e-08 3.0899331e-10 -344.81042 0 Loop time of 2.92371 on 1 procs for 781 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -344.809816596 -344.810418387 -344.810418387 Force two-norm initial, final = 0.584208 2.4545e-11 Force max component initial, final = 0.363172 1.94371e-11 Final line search alpha, max atom move = 1 1.94371e-11 Iterations, force evaluations = 781 1562 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.6356 | 2.6356 | 2.6356 | 0.0 | 90.14 Neigh | 0.080591 | 0.080591 | 0.080591 | 0.0 | 2.76 Comm | 0.057777 | 0.057777 | 0.057777 | 0.0 | 1.98 Output | 0.00030303 | 0.00030303 | 0.00030303 | 0.0 | 0.01 Modify | 0.0015044 | 0.0015044 | 0.0015044 | 0.0 | 0.05 Other | | 0.148 | | | 5.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5897 ave 5897 max 5897 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35910 ave 35910 max 35910 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35910 Ave neighs/atom = 309.569 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 : 10530 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10530 -344.78089 -344.78089 49.884791 -182.33377 135.04498 196.94316 -344.78089 0 10600 -344.78115 -344.78115 -4.5322035 -5.2299503 -4.7341117 -3.6325485 -344.78115 0 10700 -344.78116 -344.78116 0.88791287 0.15955868 0.73033401 1.7738459 -344.78116 0 10800 -344.78116 -344.78116 0.34780566 -0.054005166 -0.16090397 1.2583261 -344.78116 0 10900 -344.78116 -344.78116 -0.14082733 -0.23899866 -0.23701633 0.053532996 -344.78116 0 11000 -344.78116 -344.78116 -0.036361265 0.070803903 -0.036383698 -0.143504 -344.78116 0 11100 -344.78116 -344.78116 0.24104275 0.28831017 0.20278902 0.23202905 -344.78116 0 11200 -344.78116 -344.78116 -0.033389492 -0.061752633 -0.036542963 -0.0018728814 -344.78116 0 11300 -344.78116 -344.78116 3.8375122e-05 -0.00022144288 -0.00011674142 0.00045330967 -344.78116 0 11400 -344.78116 -344.78116 6.1094112e-06 6.576808e-06 3.31231e-06 8.4391157e-06 -344.78116 0 11445 -344.78116 -344.78116 -1.0843751e-06 -8.5532112e-06 -4.9836889e-06 1.0283775e-05 -344.78116 0 Loop time of 3.40602 on 1 procs for 915 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -344.780888484 -344.781159028 -344.781159028 Force two-norm initial, final = 0.37556 1.756e-08 Force max component initial, final = 0.241556 1.26128e-08 Final line search alpha, max atom move = 1 1.26128e-08 Iterations, force evaluations = 915 1830 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.0903 | 3.0903 | 3.0903 | 0.0 | 90.73 Neigh | 0.067287 | 0.067287 | 0.067287 | 0.0 | 1.98 Comm | 0.065473 | 0.065473 | 0.065473 | 0.0 | 1.92 Output | 0.0003612 | 0.0003612 | 0.0003612 | 0.0 | 0.01 Modify | 0.0017862 | 0.0017862 | 0.0017862 | 0.0 | 0.05 Other | | 0.1808 | | | 5.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5889 ave 5889 max 5889 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35878 ave 35878 max 35878 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35878 Ave neighs/atom = 309.293 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 : 11445 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11445 -344.769 -344.769 20.928282 -73.059401 54.348204 81.496042 -344.769 0 11500 -344.76905 -344.76905 -2.7838015 -3.6154884 -4.4819617 -0.25395447 -344.76905 0 11600 -344.76905 -344.76905 0.32668433 0.47677486 0.47639365 0.026884479 -344.76905 0 11700 -344.76905 -344.76905 -0.018351333 0.005301561 -0.028602988 -0.031752573 -344.76905 0 11800 -344.76905 -344.76905 0.22218683 0.21715992 0.2413192 0.20808136 -344.76905 0 11900 -344.76905 -344.76905 -1.3905245e-05 -1.4270495e-05 -1.3251786e-05 -1.4193454e-05 -344.76905 0 12000 -344.76905 -344.76905 -8.2113477e-09 -1.2534842e-08 -2.4366462e-09 -9.6625548e-09 -344.76905 0 12100 -344.76905 -344.76905 2.9091023e-09 -1.4703125e-09 -5.5005521e-10 1.0747675e-08 -344.76905 0 12200 -344.76905 -344.76905 -3.4892085e-09 -8.5965501e-09 1.032964e-10 -1.9743717e-09 -344.76905 0 12300 -344.76905 -344.76905 -7.1261873e-10 -4.2249612e-10 7.8778521e-11 -1.7941386e-09 -344.76905 0 12340 -344.76905 -344.76905 -1.155682e-09 -1.62636e-10 2.9522012e-09 -6.2566113e-09 -344.76905 0 Loop time of 3.30905 on 1 procs for 895 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -344.768998796 -344.769051256 -344.769051256 Force two-norm initial, final = 0.15327 8.60932e-12 Force max component initial, final = 0.0999622 7.67418e-12 Final line search alpha, max atom move = 1 7.67418e-12 Iterations, force evaluations = 895 1790 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.0542 | 3.0542 | 3.0542 | 0.0 | 92.30 Neigh | 0.020732 | 0.020732 | 0.020732 | 0.0 | 0.63 Comm | 0.060802 | 0.060802 | 0.060802 | 0.0 | 1.84 Output | 0.00033784 | 0.00033784 | 0.00033784 | 0.0 | 0.01 Modify | 0.0017178 | 0.0017178 | 0.0017178 | 0.0 | 0.05 Other | | 0.1713 | | | 5.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5889 ave 5889 max 5889 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35846 ave 35846 max 35846 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35846 Ave neighs/atom = 309.017 Neighbor list builds = 18 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 12340 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12340 -344.77518 -344.77518 -22.681001 29.362482 -30.740999 -66.664486 -344.77518 0 12400 -344.77521 -344.77521 0.67672584 -0.21541848 1.1016092 1.1439869 -344.77521 0 12500 -344.77521 -344.77521 -3.8282984 -2.9362422 -3.9130351 -4.6356178 -344.77521 0 12600 -344.77521 -344.77521 0.065772565 0.1127767 0.20935004 -0.12480904 -344.77521 0 12700 -344.77521 -344.77521 -0.025855383 -0.1739206 0.16518812 -0.068833676 -344.77521 0 12800 -344.77521 -344.77521 -0.001246246 -0.0067638397 -0.0032003959 0.0062254977 -344.77521 0 12900 -344.77521 -344.77521 3.0199602e-05 0.00030595121 0.00032111683 -0.00053646923 -344.77521 0 13000 -344.77521 -344.77521 1.3364622e-06 -9.682893e-06 -7.6659108e-06 2.135819e-05 -344.77521 0 13100 -344.77521 -344.77521 -5.32049e-07 -4.1552258e-07 -6.7861573e-07 -5.0200869e-07 -344.77521 0 13200 -344.77521 -344.77521 8.3708106e-09 8.0157701e-09 8.9247875e-10 1.6204183e-08 -344.77521 0 13300 -344.77521 -344.77521 1.1696945e-09 3.3077947e-09 -2.4341145e-09 2.6354034e-09 -344.77521 0 13308 -344.77521 -344.77521 -2.3989607e-09 -5.4326365e-10 -4.4300254e-09 -2.2235932e-09 -344.77521 0 Loop time of 3.55108 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 = -344.775177847 -344.775208231 -344.775208231 Force two-norm initial, final = 0.0991831 9.3951e-12 Force max component initial, final = 0.0817718 5.43388e-12 Final line search alpha, max atom move = 1 5.43388e-12 Iterations, force evaluations = 968 1936 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.2835 | 3.2835 | 3.2835 | 0.0 | 92.46 Neigh | 0.020719 | 0.020719 | 0.020719 | 0.0 | 0.58 Comm | 0.059986 | 0.059986 | 0.059986 | 0.0 | 1.69 Output | 0.00036788 | 0.00036788 | 0.00036788 | 0.0 | 0.01 Modify | 0.0018573 | 0.0018573 | 0.0018573 | 0.0 | 0.05 Other | | 0.1847 | | | 5.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5889 ave 5889 max 5889 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35854 ave 35854 max 35854 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35854 Ave neighs/atom = 309.086 Neighbor list builds = 18 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 13308 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 13308 -344.7991 -344.7991 -31.31075 152.63009 -95.093695 -151.46865 -344.7991 0 13400 -344.79926 -344.79926 11.491269 16.256693 6.7302078 11.486908 -344.79926 0 13500 -344.79927 -344.79927 -0.031415575 0.0020058075 -0.21946358 0.12321104 -344.79927 0 13600 -344.79927 -344.79927 0.043501293 0.17879527 0.15835006 -0.20664145 -344.79927 0 13700 -344.79927 -344.79927 0.22660385 0.45462358 0.40533413 -0.18014615 -344.79927 0 13800 -344.79927 -344.79927 -0.018861809 -0.029372261 -0.051052919 0.023839754 -344.79927 0 13900 -344.79927 -344.79927 0.0037867135 0.0037328579 0.019384534 -0.011757252 -344.79927 0 13923 -344.79927 -344.79927 0.0038042404 -0.0082569766 -0.0026586385 0.022328336 -344.79927 0 Loop time of 2.31238 on 1 procs for 615 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -344.799096423 -344.799266081 -344.799266081 Force two-norm initial, final = 0.294071 3.52692e-05 Force max component initial, final = 0.187214 2.73887e-05 Final line search alpha, max atom move = 1 2.73887e-05 Iterations, force evaluations = 615 1230 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0975 | 2.0975 | 2.0975 | 0.0 | 90.71 Neigh | 0.049994 | 0.049994 | 0.049994 | 0.0 | 2.16 Comm | 0.042297 | 0.042297 | 0.042297 | 0.0 | 1.83 Output | 0.00022507 | 0.00022507 | 0.00022507 | 0.0 | 0.01 Modify | 0.001205 | 0.001205 | 0.001205 | 0.0 | 0.05 Other | | 0.1212 | | | 5.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5889 ave 5889 max 5889 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35862 ave 35862 max 35862 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35862 Ave neighs/atom = 309.155 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 : 13923 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 13923 -344.83878 -344.83878 -70.616824 246.56429 -177.44684 -280.96792 -344.83878 0 14000 -344.83927 -344.83927 2.0417063 -8.5761062 4.7682071 9.9330179 -344.83927 0 14100 -344.83928 -344.83928 0.57151686 -3.1018276 0.16553292 4.6508453 -344.83928 0 14200 -344.83928 -344.83928 0.64600926 0.0014483009 -0.12375356 2.060333 -344.83928 0 14300 -344.83928 -344.83928 -0.17857148 -0.029516098 -0.2107737 -0.29542466 -344.83928 0 14400 -344.83928 -344.83928 -0.17386103 -0.20925887 -0.17730975 -0.13501448 -344.83928 0 14500 -344.83928 -344.83928 -0.0354989 -0.04884735 -0.049408813 -0.0082405368 -344.83928 0 14600 -344.83928 -344.83928 -0.0072037143 0.00039722935 -0.0019909948 -0.020017377 -344.83928 0 14700 -344.83928 -344.83928 -1.9710576e-06 -1.4948447e-06 -2.3569367e-06 -2.0613914e-06 -344.83928 0 14800 -344.83928 -344.83928 1.7246505e-10 2.4124617e-09 7.5345857e-10 -2.6485251e-09 -344.83928 0 14868 -344.83928 -344.83928 2.6952004e-11 -1.2323055e-09 3.0773662e-10 1.0054249e-09 -344.83928 0 Loop time of 3.60003 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 = -344.838781638 -344.839283743 -344.839283743 Force two-norm initial, final = 0.516379 4.71127e-12 Force max component initial, final = 0.344621 1.51113e-12 Final line search alpha, max atom move = 1 1.51113e-12 Iterations, force evaluations = 945 1890 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.1891 | 3.1891 | 3.1891 | 0.0 | 88.58 Neigh | 0.1541 | 0.1541 | 0.1541 | 0.0 | 4.28 Comm | 0.067406 | 0.067406 | 0.067406 | 0.0 | 1.87 Output | 0.00037599 | 0.00037599 | 0.00037599 | 0.0 | 0.01 Modify | 0.0017996 | 0.0017996 | 0.0017996 | 0.0 | 0.05 Other | | 0.1873 | | | 5.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5880 ave 5880 max 5880 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35862 ave 35862 max 35862 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35862 Ave neighs/atom = 309.155 Neighbor list builds = 124 Dangerous builds = 71 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 14868 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 14868 -344.89075 -344.89075 -69.348779 367.28643 -244.9676 -330.36516 -344.89075 0 14900 -344.8915 -344.8915 -0.80135143 0.44376432 0.57184792 -3.4196665 -344.8915 0 15000 -344.89156 -344.89156 0.82751746 -0.25340296 -0.34058043 3.0765358 -344.89156 0 15100 -344.89156 -344.89156 0.54511132 0.89048408 1.6542898 -0.90943995 -344.89156 0 15200 -344.89156 -344.89156 -0.1105235 -0.37350583 -0.16334352 0.20527886 -344.89156 0 15300 -344.89156 -344.89156 0.043705469 0.069756237 -0.030780743 0.092140912 -344.89156 0 15400 -344.89156 -344.89156 0.047705406 -0.019128195 0.12363511 0.038609301 -344.89156 0 15500 -344.89156 -344.89156 -0.049150311 -0.040456069 -0.076491498 -0.030503367 -344.89156 0 15600 -344.89156 -344.89156 -0.0029451584 -0.0031086796 -0.0030302246 -0.002696571 -344.89156 0 15700 -344.89156 -344.89156 7.9481018e-07 1.7905452e-06 -1.4544008e-07 7.3932546e-07 -344.89156 0 15800 -344.89156 -344.89156 2.1035913e-08 -9.9248591e-09 5.5828092e-08 1.7204507e-08 -344.89156 0 15802 -344.89156 -344.89156 2.0389581e-08 3.5625427e-08 1.0378737e-08 1.5164578e-08 -344.89156 0 Loop time of 3.45847 on 1 procs for 934 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -344.890754474 -344.891556891 -344.891556891 Force two-norm initial, final = 0.687057 5.31095e-11 Force max component initial, final = 0.450458 4.36793e-11 Final line search alpha, max atom move = 1 4.36793e-11 Iterations, force evaluations = 934 1867 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.1562 | 3.1562 | 3.1562 | 0.0 | 91.26 Neigh | 0.064716 | 0.064716 | 0.064716 | 0.0 | 1.87 Comm | 0.060951 | 0.060951 | 0.060951 | 0.0 | 1.76 Output | 0.00036716 | 0.00036716 | 0.00036716 | 0.0 | 0.01 Modify | 0.0017865 | 0.0017865 | 0.0017865 | 0.0 | 0.05 Other | | 0.1744 | | | 5.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5879 ave 5879 max 5879 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35870 ave 35870 max 35870 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35870 Ave neighs/atom = 309.224 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 : 15802 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 15802 -344.94929 -344.94929 -88.246278 432.75677 -326.15912 -371.33649 -344.94929 0 15900 -344.95036 -344.95036 0.41129002 -0.18003702 5.0412718 -3.6273647 -344.95036 0 16000 -344.95037 -344.95037 -1.228032 -0.72339652 -1.4766247 -1.4840747 -344.95037 0 16100 -344.95037 -344.95037 0.12002347 0.18876166 -0.0496983 0.22100705 -344.95037 0 16200 -344.95037 -344.95037 -0.012899603 0.056118322 0.035059704 -0.12987683 -344.95037 0 16300 -344.95037 -344.95037 0.0075298871 0.005440308 0.026228864 -0.0090795105 -344.95037 0 16400 -344.95037 -344.95037 0.0018524986 0.0016385085 0.0015290156 0.0023899717 -344.95037 0 16417 -344.95037 -344.95037 0.00035791538 -6.8285895e-05 -0.00016792218 0.0013099542 -344.95037 0 Loop time of 2.33318 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 = -344.949293518 -344.950370307 -344.950370307 Force two-norm initial, final = 0.817085 1.86919e-06 Force max component initial, final = 0.530715 1.60672e-06 Final line search alpha, max atom move = 1 1.60672e-06 Iterations, force evaluations = 615 1230 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0853 | 2.0853 | 2.0853 | 0.0 | 89.38 Neigh | 0.087645 | 0.087645 | 0.087645 | 0.0 | 3.76 Comm | 0.043671 | 0.043671 | 0.043671 | 0.0 | 1.87 Output | 0.00022316 | 0.00022316 | 0.00022316 | 0.0 | 0.01 Modify | 0.0011978 | 0.0011978 | 0.0011978 | 0.0 | 0.05 Other | | 0.1152 | | | 4.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5886 ave 5886 max 5886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35870 ave 35870 max 35870 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35870 Ave neighs/atom = 309.224 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 : 16417 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 16417 -345.00683 -345.00683 -85.656212 489.36908 -385.02537 -361.31235 -345.00683 0 16500 -345.00785 -345.00785 -25.259711 -28.123963 -19.716563 -27.938608 -345.00785 0 16600 -345.00788 -345.00788 2.8984974 5.9214691 2.037158 0.73686493 -345.00788 0 16700 -345.00789 -345.00789 -0.44686167 -0.97348934 -1.1971535 0.83005779 -345.00789 0 16800 -345.00789 -345.00789 -0.094650618 -0.56181931 0.468851 -0.19098355 -345.00789 0 16900 -345.00789 -345.00789 0.1180577 0.13091309 0.11896282 0.1042972 -345.00789 0 17000 -345.00789 -345.00789 0.0057573337 0.019979086 -0.01351902 0.010811936 -345.00789 0 17100 -345.00789 -345.00789 -0.00019359719 -0.00077570487 0.00012243215 7.2481142e-05 -345.00789 0 17139 -345.00789 -345.00789 6.2149659e-06 0.00011701514 -0.00019476287 9.6392627e-05 -345.00789 0 Loop time of 2.91383 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 = -345.006829394 -345.007886852 -345.007886852 Force two-norm initial, final = 0.89285 3.3347e-07 Force max component initial, final = 0.600123 2.38884e-07 Final line search alpha, max atom move = 1 2.38884e-07 Iterations, force evaluations = 722 1444 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4444 | 2.4444 | 2.4444 | 0.0 | 83.89 Neigh | 0.25376 | 0.25376 | 0.25376 | 0.0 | 8.71 Comm | 0.063297 | 0.063297 | 0.063297 | 0.0 | 2.17 Output | 0.00029874 | 0.00029874 | 0.00029874 | 0.0 | 0.01 Modify | 0.0014064 | 0.0014064 | 0.0014064 | 0.0 | 0.05 Other | | 0.1506 | | | 5.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5878 ave 5878 max 5878 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35878 ave 35878 max 35878 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35878 Ave neighs/atom = 309.293 Neighbor list builds = 217 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 : 17139 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 17139 -345.05366 -345.05366 -75.86948 503.17433 -432.39927 -298.38349 -345.05366 0 17200 -345.05445 -345.05445 -0.51871454 -3.5445305 6.0886797 -4.1002928 -345.05445 0 17300 -345.05446 -345.05446 -4.7978024 -5.4347765 -3.4833093 -5.4753216 -345.05446 0 17400 -345.05446 -345.05446 0.56082704 0.14094416 0.62509538 0.91644159 -345.05446 0 17500 -345.05446 -345.05446 0.013314089 -0.044462081 0.021256687 0.063147661 -345.05446 0 17600 -345.05446 -345.05446 0.0034558461 0.004920648 0.0024633246 0.0029835658 -345.05446 0 17700 -345.05446 -345.05446 1.8100637e-06 -3.095375e-05 1.0475807e-05 2.5908135e-05 -345.05446 0 17748 -345.05446 -345.05446 9.6970488e-06 8.2704275e-06 1.1188787e-05 9.6319319e-06 -345.05446 0 Loop time of 2.36077 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 = -345.053661702 -345.054462807 -345.054462807 Force two-norm initial, final = 0.898692 2.74432e-08 Force max component initial, final = 0.617002 1.3723e-08 Final line search alpha, max atom move = 1 1.3723e-08 Iterations, force evaluations = 609 1218 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1291 | 2.1291 | 2.1291 | 0.0 | 90.19 Neigh | 0.074186 | 0.074186 | 0.074186 | 0.0 | 3.14 Comm | 0.041885 | 0.041885 | 0.041885 | 0.0 | 1.77 Output | 0.00022888 | 0.00022888 | 0.00022888 | 0.0 | 0.01 Modify | 0.0011675 | 0.0011675 | 0.0011675 | 0.0 | 0.05 Other | | 0.1142 | | | 4.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5878 ave 5878 max 5878 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35878 ave 35878 max 35878 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35878 Ave neighs/atom = 309.293 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 : 17748 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 17748 -345.07916 -345.07916 -44.923521 499.28413 -472.10133 -161.95336 -345.07916 0 17800 -345.07956 -345.07956 14.57069 28.62345 6.2134645 8.8751551 -345.07956 0 17900 -345.07957 -345.07957 -2.7666165 -2.4358806 -4.2032729 -1.6606961 -345.07957 0 18000 -345.07957 -345.07957 4.279257 3.7388048 2.5946186 6.5043476 -345.07957 0 18100 -345.07957 -345.07957 0.11838613 0.030387966 0.076722396 0.24804802 -345.07957 0 18200 -345.07957 -345.07957 -0.0021451824 -0.0064220536 8.8963969e-05 -0.00010245764 -345.07957 0 18300 -345.07957 -345.07957 -1.8498505e-05 -9.31401e-05 -6.8183349e-05 0.00010582793 -345.07957 0 18400 -345.07957 -345.07957 2.1301864e-07 1.4256057e-06 -1.3844578e-06 5.9790808e-07 -345.07957 0 18500 -345.07957 -345.07957 1.4280823e-08 -2.5143741e-08 1.1255132e-07 -4.4565108e-08 -345.07957 0 18600 -345.07957 -345.07957 -1.6568202e-08 -1.938332e-08 -2.3189869e-08 -7.1314167e-09 -345.07957 0 18656 -345.07957 -345.07957 -9.0103515e-10 -1.0965698e-09 -2.5424965e-09 9.3596088e-10 -345.07957 0 Loop time of 3.3555 on 1 procs for 908 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -345.079163005 -345.079571552 -345.079571552 Force two-norm initial, final = 0.867815 5.19606e-12 Force max component initial, final = 0.612185 3.11835e-12 Final line search alpha, max atom move = 1 3.11835e-12 Iterations, force evaluations = 908 1816 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.0401 | 3.0401 | 3.0401 | 0.0 | 90.60 Neigh | 0.075976 | 0.075976 | 0.075976 | 0.0 | 2.26 Comm | 0.060082 | 0.060082 | 0.060082 | 0.0 | 1.79 Output | 0.0003593 | 0.0003593 | 0.0003593 | 0.0 | 0.01 Modify | 0.00176 | 0.00176 | 0.00176 | 0.0 | 0.05 Other | | 0.1772 | | | 5.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5878 ave 5878 max 5878 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35879 ave 35879 max 35879 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35879 Ave neighs/atom = 309.302 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 : 18656 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 18656 -345.07315 -345.07315 10.321805 472.55109 -483.85477 42.269094 -345.07315 0 18700 -345.07339 -345.07339 -2.0351937 -3.1406607 -3.9869788 1.0220585 -345.07339 0 18800 -345.0734 -345.0734 0.055298791 -0.3923491 0.022721602 0.53552388 -345.0734 0 18900 -345.0734 -345.0734 -0.1114953 -0.019819315 -0.070160091 -0.2445065 -345.0734 0 19000 -345.0734 -345.0734 -0.031652102 -0.10827702 -0.10879242 0.12211313 -345.0734 0 19023 -345.0734 -345.0734 3.0089219e-05 -0.00056350626 0.00038017223 0.00027360169 -345.0734 0 Loop time of 1.33874 on 1 procs for 367 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -345.073148911 -345.07339907 -345.07339907 Force two-norm initial, final = 0.831365 6.35965e-06 Force max component initial, final = 0.593241 1.52539e-06 Final line search alpha, max atom move = 1 1.52539e-06 Iterations, force evaluations = 367 734 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.223 | 1.223 | 1.223 | 0.0 | 91.36 Neigh | 0.023007 | 0.023007 | 0.023007 | 0.0 | 1.72 Comm | 0.023779 | 0.023779 | 0.023779 | 0.0 | 1.78 Output | 0.00015306 | 0.00015306 | 0.00015306 | 0.0 | 0.01 Modify | 0.00068617 | 0.00068617 | 0.00068617 | 0.0 | 0.05 Other | | 0.06809 | | | 5.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5869 ave 5869 max 5869 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35878 ave 35878 max 35878 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35878 Ave neighs/atom = 309.293 Neighbor list builds = 20 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 19023 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 19023 -345.02756 -345.02756 74.567468 387.76456 -464.07551 300.01335 -345.02756 0 19100 -345.02834 -345.02834 1.0689893 1.6712902 2.0025068 -0.4668291 -345.02834 0 19200 -345.02835 -345.02835 0.93250542 4.4227813 -0.97759059 -0.64767449 -345.02835 0 19300 -345.02835 -345.02835 0.18800735 0.94654648 -1.5794619 1.1969375 -345.02835 0 19400 -345.02835 -345.02835 -1.3541001 -1.7677919 -1.0950385 -1.19947 -345.02835 0 19500 -345.02835 -345.02835 -0.015033272 -0.10530871 0.06303183 -0.0028229346 -345.02835 0 19600 -345.02835 -345.02835 0.067354066 0.031657228 0.084415558 0.085989412 -345.02835 0 19700 -345.02835 -345.02835 -0.0056453365 -0.0150895 -0.024420811 0.022574302 -345.02835 0 19800 -345.02835 -345.02835 6.8869561e-05 -0.00017219954 -0.00021790866 0.00059671688 -345.02835 0 19900 -345.02835 -345.02835 9.4967318e-07 -1.8966779e-06 -6.8268725e-08 4.8139662e-06 -345.02835 0 20000 -345.02835 -345.02835 1.1740655e-09 -1.4917508e-07 1.788715e-07 -2.6174216e-08 -345.02835 0 20017 -345.02835 -345.02835 7.4737023e-09 -2.9149108e-07 1.6152836e-07 1.5238383e-07 -345.02835 0 Loop time of 3.68609 on 1 procs for 994 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -345.027559921 -345.028354088 -345.028354088 Force two-norm initial, final = 0.835506 4.5028e-10 Force max component initial, final = 0.568995 3.57323e-10 Final line search alpha, max atom move = 1 3.57323e-10 Iterations, force evaluations = 994 1988 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.357 | 3.357 | 3.357 | 0.0 | 91.07 Neigh | 0.069131 | 0.069131 | 0.069131 | 0.0 | 1.88 Comm | 0.064537 | 0.064537 | 0.064537 | 0.0 | 1.75 Output | 0.00040817 | 0.00040817 | 0.00040817 | 0.0 | 0.01 Modify | 0.001899 | 0.001899 | 0.001899 | 0.0 | 0.05 Other | | 0.1931 | | | 5.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5878 ave 5878 max 5878 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35878 ave 35878 max 35878 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35878 Ave neighs/atom = 309.293 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 : 20017 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 20017 -344.93903 -344.93903 145.58426 280.90622 -432.32352 588.17009 -344.93903 0 20100 -344.94137 -344.94137 -19.429013 11.368469 -43.242605 -26.412903 -344.94137 0 20200 -344.94141 -344.94141 -1.6343766 -2.8707855 -1.7144886 -0.31785586 -344.94141 0 20300 -344.94141 -344.94141 -0.30206071 -1.3387992 -0.03656708 0.46918416 -344.94141 0 20400 -344.94141 -344.94141 0.0024629625 0.0017168176 0.0078178669 -0.0021457969 -344.94141 0 20500 -344.94141 -344.94141 0.17209628 0.15855016 0.1175101 0.24022859 -344.94141 0 20600 -344.94141 -344.94141 -0.030828344 0.0043561611 -0.028013233 -0.068827959 -344.94141 0 20700 -344.94141 -344.94141 -0.0086616281 -0.01157377 -0.011291437 -0.0031196779 -344.94141 0 20800 -344.94141 -344.94141 8.5446269e-08 3.7940314e-06 5.3248055e-06 -8.8624982e-06 -344.94141 0 20895 -344.94141 -344.94141 -9.4074745e-09 -1.5720309e-08 -1.731398e-09 -1.0770716e-08 -344.94141 0 Loop time of 3.28284 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 = -344.939028558 -344.941410558 -344.941410558 Force two-norm initial, final = 0.983355 2.51152e-11 Force max component initial, final = 0.721197 1.92755e-11 Final line search alpha, max atom move = 1 1.92755e-11 Iterations, force evaluations = 878 1756 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.9932 | 2.9932 | 2.9932 | 0.0 | 91.18 Neigh | 0.064439 | 0.064439 | 0.064439 | 0.0 | 1.96 Comm | 0.059119 | 0.059119 | 0.059119 | 0.0 | 1.80 Output | 0.00030708 | 0.00030708 | 0.00030708 | 0.0 | 0.01 Modify | 0.0017068 | 0.0017068 | 0.0017068 | 0.0 | 0.05 Other | | 0.164 | | | 5.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5879 ave 5879 max 5879 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35878 ave 35878 max 35878 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35878 Ave neighs/atom = 309.293 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 : 20895 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 20895 -344.81042 -344.81042 205.48411 136.25498 -385.1098 865.30714 -344.81042 0 20900 -344.81355 -344.81355 23.121871 -108.52278 89.27679 88.611603 -344.81355 0 21000 -344.81521 -344.81521 1.1745768 35.066914 -3.9109125 -27.632272 -344.81521 0 21100 -344.81523 -344.81523 -0.84196912 0.06929106 1.2853422 -3.8805406 -344.81523 0 21200 -344.81524 -344.81524 0.73384142 1.2889016 0.17213433 0.74048832 -344.81524 0 21300 -344.81524 -344.81524 -0.55722364 -0.92301056 -0.49284256 -0.25581782 -344.81524 0 21400 -344.81524 -344.81524 0.05160723 -0.15945453 0.080713255 0.23356297 -344.81524 0 21500 -344.81524 -344.81524 -0.035289976 -0.23645859 -0.13144926 0.26203792 -344.81524 0 21600 -344.81524 -344.81524 -0.41699407 -0.48096274 -0.12253987 -0.64747959 -344.81524 0 21700 -344.81524 -344.81524 0.026302286 -0.025245294 0.075797643 0.028354508 -344.81524 0 21800 -344.81524 -344.81524 -0.006628372 -0.012463302 0.0036841278 -0.011105942 -344.81524 0 21900 -344.81524 -344.81524 0.0023771065 2.9514227e-05 0.0084622779 -0.0013604727 -344.81524 0 22000 -344.81524 -344.81524 -1.1441243e-07 -9.0402939e-06 1.3573468e-08 8.6834831e-06 -344.81524 0 22100 -344.81524 -344.81524 -5.4885224e-08 -6.9663011e-08 -5.5931849e-08 -3.9060811e-08 -344.81524 0 22121 -344.81524 -344.81524 -6.4428553e-10 1.3550503e-09 -1.8801931e-09 -1.4077138e-09 -344.81524 0 Loop time of 4.59012 on 1 procs for 1226 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -344.810421565 -344.815236533 -344.815236533 Force two-norm initial, final = 1.21579 6.39437e-12 Force max component initial, final = 1.06116 2.30674e-12 Final line search alpha, max atom move = 1 2.30674e-12 Iterations, force evaluations = 1226 2452 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.153 | 4.153 | 4.153 | 0.0 | 90.48 Neigh | 0.1102 | 0.1102 | 0.1102 | 0.0 | 2.40 Comm | 0.085688 | 0.085688 | 0.085688 | 0.0 | 1.87 Output | 0.00047684 | 0.00047684 | 0.00047684 | 0.0 | 0.01 Modify | 0.0024748 | 0.0024748 | 0.0024748 | 0.0 | 0.05 Other | | 0.2382 | | | 5.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5880 ave 5880 max 5880 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35874 ave 35874 max 35874 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35874 Ave neighs/atom = 309.259 Neighbor list builds = 88 Dangerous builds = 51 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 22121 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 22121 -344.64976 -344.64976 263.24735 4.5774386 -328.03848 1113.2031 -344.64976 0 22200 -344.65736 -344.65736 21.695471 -8.510046 3.1651545 70.431305 -344.65736 0 22300 -344.65747 -344.65747 -0.89160979 -0.62155589 -0.48459427 -1.5686792 -344.65747 0 22400 -344.65747 -344.65747 0.47036587 1.2360058 0.33366202 -0.15857021 -344.65747 0 22500 -344.65747 -344.65747 0.04354218 -0.088067045 -0.24502686 0.46372044 -344.65747 0 22600 -344.65747 -344.65747 0.11853677 0.16084279 0.24419283 -0.049425312 -344.65747 0 22700 -344.65747 -344.65747 -0.00023956301 0.0010919261 0.0012476754 -0.0030582906 -344.65747 0 22800 -344.65747 -344.65747 -0.00069394517 -0.00090493399 -0.0009777686 -0.00019913291 -344.65747 0 22900 -344.65747 -344.65747 -5.3703606e-08 -1.0511804e-07 -4.606903e-08 -9.9237478e-09 -344.65747 0 22923 -344.65747 -344.65747 -2.2415449e-08 -2.2540877e-08 -1.9083408e-08 -2.562206e-08 -344.65747 0 Loop time of 3.00954 on 1 procs for 802 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -344.649755214 -344.657468716 -344.657468716 Force two-norm initial, final = 1.4798 5.22433e-11 Force max component initial, final = 1.36545 3.14208e-11 Final line search alpha, max atom move = 1 3.14208e-11 Iterations, force evaluations = 802 1604 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.6918 | 2.6918 | 2.6918 | 0.0 | 89.44 Neigh | 0.10839 | 0.10839 | 0.10839 | 0.0 | 3.60 Comm | 0.055812 | 0.055812 | 0.055812 | 0.0 | 1.85 Output | 0.00033498 | 0.00033498 | 0.00033498 | 0.0 | 0.01 Modify | 0.0015421 | 0.0015421 | 0.0015421 | 0.0 | 0.05 Other | | 0.1517 | | | 5.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5881 ave 5881 max 5881 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35850 ave 35850 max 35850 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35850 Ave neighs/atom = 309.052 Neighbor list builds = 94 Dangerous builds = 54 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 22923 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 22923 -344.46871 -344.46871 312.20227 -98.442902 -268.08053 1303.1303 -344.46871 0 23000 -344.4784 -344.4784 1.3808147 -14.724179 4.8971984 13.969424 -344.4784 0 23100 -344.47863 -344.47863 -1.1757845 4.9370159 0.25594893 -8.7203184 -344.47863 0 23200 -344.47863 -344.47863 2.0837522 4.3570232 2.5529449 -0.65871164 -344.47863 0 23300 -344.47863 -344.47863 0.059719292 0.29011966 0.016945384 -0.12790717 -344.47863 0 23400 -344.47863 -344.47863 -0.015563192 -0.037052335 -0.007530243 -0.002106998 -344.47863 0 23500 -344.47863 -344.47863 -4.4793412e-05 -0.00044315514 0.003462259 -0.0031534841 -344.47863 0 23524 -344.47863 -344.47863 0.0029020297 0.0028963267 0.0027806001 0.0030291622 -344.47863 0 Loop time of 2.32997 on 1 procs for 601 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -344.468711719 -344.478634671 -344.478634671 Force two-norm initial, final = 1.70183 7.15026e-06 Force max component initial, final = 1.59886 3.71575e-06 Final line search alpha, max atom move = 1 3.71575e-06 Iterations, force evaluations = 601 1202 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0043 | 2.0043 | 2.0043 | 0.0 | 86.02 Neigh | 0.15306 | 0.15306 | 0.15306 | 0.0 | 6.57 Comm | 0.046448 | 0.046448 | 0.046448 | 0.0 | 1.99 Output | 0.00022006 | 0.00022006 | 0.00022006 | 0.0 | 0.01 Modify | 0.0011353 | 0.0011353 | 0.0011353 | 0.0 | 0.05 Other | | 0.1248 | | | 5.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5882 ave 5882 max 5882 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35870 ave 35870 max 35870 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35870 Ave neighs/atom = 309.224 Neighbor list builds = 128 Dangerous builds = 75 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 23524 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 23524 -344.27843 -344.27843 334.26401 -196.09877 -229.24841 1428.1392 -344.27843 0 23600 -344.28932 -344.28932 1.8599793 154.88587 -61.535115 -87.770814 -344.28932 0 23700 -344.28972 -344.28972 1.106445 18.184261 -7.8782251 -6.9867008 -344.28972 0 23800 -344.28973 -344.28973 2.6851287 1.0551905 1.6400823 5.3601132 -344.28973 0 23900 -344.28973 -344.28973 -0.14271403 -0.26309193 -0.024122296 -0.14092786 -344.28973 0 24000 -344.28973 -344.28973 -0.079123458 -0.11917394 -0.13479051 0.016594084 -344.28973 0 24100 -344.28973 -344.28973 -0.047448725 -0.066049625 -0.1064287 0.03013215 -344.28973 0 24200 -344.28973 -344.28973 -0.013536591 -0.018208356 -0.042059645 0.019658229 -344.28973 0 24300 -344.28973 -344.28973 0.0013249654 0.000617304 0.0013876137 0.0019699784 -344.28973 0 24400 -344.28973 -344.28973 -7.8770008e-05 -0.00013836229 3.0211609e-05 -0.00012815934 -344.28973 0 24444 -344.28973 -344.28973 -2.0953684e-07 1.3574568e-09 1.4094812e-07 -7.7091611e-07 -344.28973 0 Loop time of 3.56003 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 = -344.278432795 -344.289727608 -344.289727608 Force two-norm initial, final = 1.85959 1.21273e-09 Force max component initial, final = 1.75282 9.45969e-10 Final line search alpha, max atom move = 1 9.45969e-10 Iterations, force evaluations = 920 1840 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.0917 | 3.0917 | 3.0917 | 0.0 | 86.85 Neigh | 0.20947 | 0.20947 | 0.20947 | 0.0 | 5.88 Comm | 0.077726 | 0.077726 | 0.077726 | 0.0 | 2.18 Output | 0.00055289 | 0.00055289 | 0.00055289 | 0.0 | 0.02 Modify | 0.0017874 | 0.0017874 | 0.0017874 | 0.0 | 0.05 Other | | 0.1788 | | | 5.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5890 ave 5890 max 5890 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35815 ave 35815 max 35815 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35815 Ave neighs/atom = 308.75 Neighbor list builds = 169 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 : 24444 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 24444 -344.08921 -344.08921 325.71143 -274.69445 -183.11521 1434.9439 -344.08921 0 24500 -344.10009 -344.10009 23.543657 7.5559043 -13.466331 76.541397 -344.10009 0 24600 -344.1005 -344.1005 3.4108838 3.2573456 5.6937011 1.2816046 -344.1005 0 24700 -344.10051 -344.10051 2.589275 1.2512024 2.7588754 3.7577472 -344.10051 0 24800 -344.10052 -344.10052 -0.27313386 -0.37850207 -0.63582541 0.1949259 -344.10052 0 24900 -344.10052 -344.10052 0.10405751 0.082339018 0.072738265 0.15709526 -344.10052 0 25000 -344.10052 -344.10052 -0.03151872 -0.010989128 -0.055710805 -0.027856226 -344.10052 0 25100 -344.10052 -344.10052 0.011640769 0.027074714 0.0022215548 0.0056260365 -344.10052 0 25200 -344.10052 -344.10052 -0.00016690654 -0.00022226897 -0.00013769488 -0.00014075579 -344.10052 0 25300 -344.10052 -344.10052 -2.1613327e-06 9.6298245e-06 4.3760373e-06 -2.048986e-05 -344.10052 0 25400 -344.10052 -344.10052 1.9850191e-08 -6.3936096e-09 1.4289008e-07 -7.6945896e-08 -344.10052 0 25468 -344.10052 -344.10052 -2.5380663e-10 5.290523e-11 8.1257125e-10 -1.6268964e-09 -344.10052 0 Loop time of 3.84982 on 1 procs for 1024 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -344.089211855 -344.100515721 -344.100515721 Force two-norm initial, final = 1.87643 3.795e-12 Force max component initial, final = 1.76182 1.99711e-12 Final line search alpha, max atom move = 1 1.99711e-12 Iterations, force evaluations = 1024 2048 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.4275 | 3.4275 | 3.4275 | 0.0 | 89.03 Neigh | 0.15121 | 0.15121 | 0.15121 | 0.0 | 3.93 Comm | 0.072213 | 0.072213 | 0.072213 | 0.0 | 1.88 Output | 0.00037766 | 0.00037766 | 0.00037766 | 0.0 | 0.01 Modify | 0.0020015 | 0.0020015 | 0.0020015 | 0.0 | 0.05 Other | | 0.1965 | | | 5.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5890 ave 5890 max 5890 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35759 ave 35759 max 35759 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35759 Ave neighs/atom = 308.267 Neighbor list builds = 128 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 : 25468 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 25468 -343.90861 -343.90861 319.4616 -306.15933 -137.84044 1402.3846 -343.90861 0 25500 -343.91845 -343.91845 1.7114462 18.508815 -34.68975 21.315274 -343.91845 0 25600 -343.91909 -343.91909 -16.509451 -11.080922 -9.032703 -29.414727 -343.91909 0 25700 -343.91911 -343.91911 0.14429683 -0.83526399 0.32936748 0.93878699 -343.91911 0 25800 -343.91911 -343.91911 -0.35417423 -0.18193485 -0.078524788 -0.80206307 -343.91911 0 25900 -343.91911 -343.91911 -0.047316603 0.02538512 -0.16118362 -0.0061513113 -343.91911 0 26000 -343.91911 -343.91911 -0.010623993 -0.010083847 -0.0053276771 -0.016460454 -343.91911 0 26100 -343.91911 -343.91911 -4.5041403e-06 -1.4343644e-06 -2.7786364e-06 -9.29942e-06 -343.91911 0 26178 -343.91911 -343.91911 -5.7003676e-08 -3.5702164e-06 1.6240413e-06 1.7751641e-06 -343.91911 0 Loop time of 2.75132 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 = -343.908609856 -343.919112346 -343.919112346 Force two-norm initial, final = 1.83642 5.31387e-09 Force max component initial, final = 1.7225 4.38777e-09 Final line search alpha, max atom move = 1 4.38777e-09 Iterations, force evaluations = 710 1420 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3985 | 2.3985 | 2.3985 | 0.0 | 87.18 Neigh | 0.16184 | 0.16184 | 0.16184 | 0.0 | 5.88 Comm | 0.055133 | 0.055133 | 0.055133 | 0.0 | 2.00 Output | 0.00028825 | 0.00028825 | 0.00028825 | 0.0 | 0.01 Modify | 0.0013654 | 0.0013654 | 0.0013654 | 0.0 | 0.05 Other | | 0.1342 | | | 4.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5890 ave 5890 max 5890 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35727 ave 35727 max 35727 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35727 Ave neighs/atom = 307.991 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 : 26178 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 26178 -343.74251 -343.74251 301.40512 -322.54479 -94.671762 1321.4319 -343.74251 0 26200 -343.75043 -343.75043 -66.707464 -89.781181 35.997283 -146.33849 -343.75043 0 26300 -343.75157 -343.75157 -4.9299839 -3.8862189 -11.054841 0.15110795 -343.75157 0 26400 -343.75159 -343.75159 -0.77760514 -0.59288463 0.56225198 -2.3021828 -343.75159 0 26500 -343.75159 -343.75159 -0.65675682 -2.7975125 0.065045508 0.76219657 -343.75159 0 26600 -343.75159 -343.75159 2.1626227 0.55269446 1.3985146 4.5366591 -343.75159 0 26700 -343.75159 -343.75159 0.039788839 -0.12508324 -0.012090162 0.25653992 -343.75159 0 26800 -343.75159 -343.75159 -0.051905 -0.039770924 -0.032531905 -0.083412169 -343.75159 0 26900 -343.75159 -343.75159 6.1502946e-06 -0.00010660899 0.00014656844 -2.1508565e-05 -343.75159 0 26977 -343.75159 -343.75159 1.5522519e-07 8.0714535e-08 2.1739951e-07 1.6756153e-07 -343.75159 0 Loop time of 2.99213 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 = -343.742512824 -343.751594231 -343.751594231 Force two-norm initial, final = 1.73471 3.75611e-10 Force max component initial, final = 1.62369 2.67209e-10 Final line search alpha, max atom move = 1 2.67209e-10 Iterations, force evaluations = 799 1598 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.6795 | 2.6795 | 2.6795 | 0.0 | 89.55 Neigh | 0.10472 | 0.10472 | 0.10472 | 0.0 | 3.50 Comm | 0.055421 | 0.055421 | 0.055421 | 0.0 | 1.85 Output | 0.00030994 | 0.00030994 | 0.00030994 | 0.0 | 0.01 Modify | 0.0015357 | 0.0015357 | 0.0015357 | 0.0 | 0.05 Other | | 0.1506 | | | 5.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5890 ave 5890 max 5890 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35727 ave 35727 max 35727 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35727 Ave neighs/atom = 307.991 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 : 26977 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 26977 -343.59531 -343.59531 269.29682 -313.36285 -69.486116 1190.7394 -343.59531 0 27000 -343.6018 -343.6018 33.630702 26.818684 -8.1935138 82.266937 -343.6018 0 27100 -343.60256 -343.60256 0.75165974 -2.4864882 1.6512483 3.0902191 -343.60256 0 27200 -343.60256 -343.60256 -2.309087 -2.6791313 -3.7802256 -0.46790396 -343.60256 0 27300 -343.60256 -343.60256 0.73932357 0.64478213 0.11523097 1.4579576 -343.60256 0 27400 -343.60256 -343.60256 0.041545367 0.16522431 -0.28389191 0.2433037 -343.60256 0 27500 -343.60256 -343.60256 -0.17078805 -0.28729241 -0.12193135 -0.10314038 -343.60256 0 27600 -343.60256 -343.60256 -0.0031257633 -0.0015942428 -0.0077697103 -1.333682e-05 -343.60256 0 27650 -343.60256 -343.60256 -0.0011657609 -0.0022326346 -0.0026999584 0.0014353101 -343.60256 0 Loop time of 2.52372 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 = -343.595306669 -343.602563745 -343.602563745 Force two-norm initial, final = 1.56797 4.69433e-06 Force max component initial, final = 1.46365 3.31968e-06 Final line search alpha, max atom move = 1 3.31968e-06 Iterations, force evaluations = 673 1346 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2657 | 2.2657 | 2.2657 | 0.0 | 89.78 Neigh | 0.083359 | 0.083359 | 0.083359 | 0.0 | 3.30 Comm | 0.046722 | 0.046722 | 0.046722 | 0.0 | 1.85 Output | 0.0002532 | 0.0002532 | 0.0002532 | 0.0 | 0.01 Modify | 0.0012944 | 0.0012944 | 0.0012944 | 0.0 | 0.05 Other | | 0.1264 | | | 5.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5881 ave 5881 max 5881 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35740 ave 35740 max 35740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35740 Ave neighs/atom = 308.103 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 : 27650 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 27650 -343.46943 -343.46943 235.61133 -274.40183 -49.680667 1030.9165 -343.46943 0 27700 -343.47462 -343.47462 26.477171 53.916075 -0.80378786 26.319225 -343.47462 0 27800 -343.47481 -343.47481 1.1012037 0.06975141 0.61873454 2.615125 -343.47481 0 27900 -343.47481 -343.47481 -0.27409616 0.31337006 0.21831004 -1.3539686 -343.47481 0 28000 -343.47481 -343.47481 -0.1103228 -0.10925204 -0.10142242 -0.12029396 -343.47481 0 28100 -343.47481 -343.47481 0.04336862 0.066254386 0.056488479 0.0073629957 -343.47481 0 28200 -343.47481 -343.47481 -0.0018714077 -0.0017647144 -0.0049976424 0.0011481336 -343.47481 0 28300 -343.47481 -343.47481 0.00016507149 -0.003993896 0.0016701005 0.00281901 -343.47481 0 28324 -343.47481 -343.47481 -0.00010190095 0.00017477852 0.00015068053 -0.0006311619 -343.47481 0 Loop time of 2.55117 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 = -343.469431862 -343.474813653 -343.474813653 Force two-norm initial, final = 1.35739 1.22064e-06 Force max component initial, final = 1.26763 7.76034e-07 Final line search alpha, max atom move = 1 7.76034e-07 Iterations, force evaluations = 674 1348 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2695 | 2.2695 | 2.2695 | 0.0 | 88.96 Neigh | 0.10177 | 0.10177 | 0.10177 | 0.0 | 3.99 Comm | 0.051752 | 0.051752 | 0.051752 | 0.0 | 2.03 Output | 0.00028062 | 0.00028062 | 0.00028062 | 0.0 | 0.01 Modify | 0.001276 | 0.001276 | 0.001276 | 0.0 | 0.05 Other | | 0.1266 | | | 4.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5879 ave 5879 max 5879 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35734 ave 35734 max 35734 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35734 Ave neighs/atom = 308.052 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 : 28324 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 28324 -343.3667 -343.3667 197.40219 -225.86333 -32.05142 850.12132 -343.3667 0 28400 -343.37027 -343.37027 -41.304143 -20.85772 -78.849659 -24.205051 -343.37027 0 28500 -343.37033 -343.37033 0.94811896 -2.0452456 4.6175973 0.27200517 -343.37033 0 28600 -343.37033 -343.37033 -0.76447447 -0.5099028 -1.0143793 -0.76914133 -343.37033 0 28700 -343.37033 -343.37033 1.7958465 3.3531263 0.75664193 1.2777713 -343.37033 0 28800 -343.37033 -343.37033 0.028297288 0.24164304 -0.074532333 -0.082218846 -343.37033 0 28900 -343.37033 -343.37033 -0.054558178 -0.033030933 -0.08761249 -0.043031111 -343.37033 0 29000 -343.37033 -343.37033 -0.0044161808 0.0014227559 0.011184487 -0.025855785 -343.37033 0 29100 -343.37033 -343.37033 4.9036566e-07 9.9169764e-05 -4.085658e-05 -5.6842087e-05 -343.37033 0 29141 -343.37033 -343.37033 1.0862468e-05 1.1684584e-05 1.1709209e-05 9.1936115e-06 -343.37033 0 Loop time of 3.06394 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 = -343.366695561 -343.370332874 -343.370332874 Force two-norm initial, final = 1.11851 5.43814e-08 Force max component initial, final = 1.04565 1.44053e-08 Final line search alpha, max atom move = 1 1.44053e-08 Iterations, force evaluations = 817 1634 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.7364 | 2.7364 | 2.7364 | 0.0 | 89.31 Neigh | 0.11478 | 0.11478 | 0.11478 | 0.0 | 3.75 Comm | 0.057724 | 0.057724 | 0.057724 | 0.0 | 1.88 Output | 0.00029707 | 0.00029707 | 0.00029707 | 0.0 | 0.01 Modify | 0.0015919 | 0.0015919 | 0.0015919 | 0.0 | 0.05 Other | | 0.1532 | | | 5.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5878 ave 5878 max 5878 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35754 ave 35754 max 35754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35754 Ave neighs/atom = 308.224 Neighbor list builds = 98 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 : 29141 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 29141 -343.28792 -343.28792 148.55375 -184.48746 -23.806196 653.9549 -343.28792 0 29200 -343.29 -343.29 -25.652851 -24.583507 -30.094445 -22.280602 -343.29 0 29300 -343.29006 -343.29006 -3.5349178 -7.5133209 -3.5669769 0.47554435 -343.29006 0 29400 -343.29007 -343.29007 -0.50760206 -0.98044065 -2.8133936 2.271028 -343.29007 0 29500 -343.29007 -343.29007 0.084525893 0.0084186539 0.20891362 0.036245401 -343.29007 0 29600 -343.29007 -343.29007 0.25903701 0.3452769 0.21137091 0.22046322 -343.29007 0 29700 -343.29007 -343.29007 -0.22598415 -0.17137325 -0.10910575 -0.39747346 -343.29007 0 29800 -343.29007 -343.29007 -0.10211389 -0.067280896 -0.052200788 -0.18685998 -343.29007 0 29900 -343.29007 -343.29007 -0.31349601 -0.31792647 -0.39912212 -0.22343944 -343.29007 0 30000 -343.29007 -343.29007 0.11490178 0.16073413 0.074460774 0.10951042 -343.29007 0 30100 -343.29007 -343.29007 -0.021641951 -0.019220447 -0.022473472 -0.023231934 -343.29007 0 30200 -343.29007 -343.29007 0.00048148494 0.018770318 -0.023956105 0.0066302417 -343.29007 0 30300 -343.29007 -343.29007 5.396316e-05 5.4234245e-05 6.6236791e-05 4.1418446e-05 -343.29007 0 30400 -343.29007 -343.29007 -2.9055509e-07 -2.5718618e-07 -4.5492134e-07 -1.5955774e-07 -343.29007 0 30486 -343.29007 -343.29007 4.6728085e-09 -1.0603602e-08 5.2036978e-09 1.941833e-08 -343.29007 0 Loop time of 5.15409 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 = -343.28791554 -343.290069146 -343.290069146 Force two-norm initial, final = 0.863596 3.11469e-11 Force max component initial, final = 0.804576 2.38901e-11 Final line search alpha, max atom move = 1 2.38901e-11 Iterations, force evaluations = 1345 2690 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.5747 | 4.5747 | 4.5747 | 0.0 | 88.76 Neigh | 0.22088 | 0.22088 | 0.22088 | 0.0 | 4.29 Comm | 0.095445 | 0.095445 | 0.095445 | 0.0 | 1.85 Output | 0.00049067 | 0.00049067 | 0.00049067 | 0.0 | 0.01 Modify | 0.0026186 | 0.0026186 | 0.0026186 | 0.0 | 0.05 Other | | 0.2599 | | | 5.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5878 ave 5878 max 5878 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35790 ave 35790 max 35790 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35790 Ave neighs/atom = 308.534 Neighbor list builds = 174 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 : 30486 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 30486 -343.23387 -343.23387 89.081731 -138.77095 -15.941665 421.95781 -343.23387 0 30500 -343.23472 -343.23472 -32.681297 -27.481907 -46.970116 -23.591868 -343.23472 0 30600 -343.23486 -343.23486 -2.0036408 3.301637 -5.2892491 -4.0233104 -343.23486 0 30700 -343.23486 -343.23486 -0.90424581 -0.85713208 -0.029193667 -1.8264117 -343.23486 0 30800 -343.23487 -343.23487 0.0063262713 -0.6956778 0.30103281 0.4136238 -343.23487 0 30900 -343.23487 -343.23487 -0.055566492 0.0036158355 0.05590032 -0.22621563 -343.23487 0 31000 -343.23487 -343.23487 -0.021691624 -0.0088330897 -0.024013084 -0.032228698 -343.23487 0 31100 -343.23487 -343.23487 -0.014336571 -0.014637428 -0.011185158 -0.017187128 -343.23487 0 31200 -343.23487 -343.23487 -2.3379914e-06 0.00028988415 -0.00051554581 0.00021864769 -343.23487 0 31260 -343.23487 -343.23487 -3.8317828e-05 -1.6127122e-05 -6.8735718e-05 -3.0090644e-05 -343.23487 0 Loop time of 2.993 on 1 procs for 774 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.233870466 -343.234865045 -343.234865045 Force two-norm initial, final = 0.566271 1.11921e-07 Force max component initial, final = 0.519254 8.45933e-08 Final line search alpha, max atom move = 1 8.45933e-08 Iterations, force evaluations = 774 1548 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.7003 | 2.7003 | 2.7003 | 0.0 | 90.22 Neigh | 0.088313 | 0.088313 | 0.088313 | 0.0 | 2.95 Comm | 0.056628 | 0.056628 | 0.056628 | 0.0 | 1.89 Output | 0.00030208 | 0.00030208 | 0.00030208 | 0.0 | 0.01 Modify | 0.0014904 | 0.0014904 | 0.0014904 | 0.0 | 0.05 Other | | 0.146 | | | 4.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5878 ave 5878 max 5878 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35774 ave 35774 max 35774 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35774 Ave neighs/atom = 308.397 Neighbor list builds = 67 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 : 31260 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.536 | 4.536 | 4.536 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 31260 -343.20483 -343.20483 58.835615 -60.047503 -5.0587409 241.61309 -343.20483 0 31300 -343.20513 -343.20513 -5.1006032 -14.771105 -2.4627756 1.9320709 -343.20513 0 31400 -343.20515 -343.20515 -0.16231801 0.99462321 0.16522254 -1.6467998 -343.20515 0 31500 -343.20515 -343.20515 -3.533395 -3.2998868 -4.015097 -3.2852011 -343.20515 0 31600 -343.20515 -343.20515 -0.46315671 -0.55903247 -0.63265895 -0.19777871 -343.20515 0 31700 -343.20515 -343.20515 -0.037466656 -0.052403048 -0.070223194 0.010226275 -343.20515 0 31800 -343.20515 -343.20515 0.036364395 0.017339597 0.037783001 0.053970587 -343.20515 0 31900 -343.20515 -343.20515 -0.027092015 -0.034237986 0.00026587016 -0.047303929 -343.20515 0 32000 -343.20515 -343.20515 0.0013479533 0.00019977325 0.00026894777 0.003575139 -343.20515 0 32100 -343.20515 -343.20515 5.2893614e-05 6.2488858e-05 4.6044086e-05 5.0147899e-05 -343.20515 0 32200 -343.20515 -343.20515 2.6785068e-07 6.7167029e-07 5.3000515e-08 7.8881246e-08 -343.20515 0 32300 -343.20515 -343.20515 -2.9021032e-09 -4.8455394e-09 -7.2452213e-09 3.3844512e-09 -343.20515 0 32303 -343.20515 -343.20515 3.9614368e-09 4.1089399e-09 1.477011e-08 -6.9947392e-09 -343.20515 0 Loop time of 3.92517 on 1 procs for 1043 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.204833372 -343.205153678 -343.205153678 Force two-norm initial, final = 0.317196 3.14082e-11 Force max component initial, final = 0.297364 1.81794e-11 Final line search alpha, max atom move = 1 1.81794e-11 Iterations, force evaluations = 1043 2086 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.585 | 3.585 | 3.585 | 0.0 | 91.33 Neigh | 0.057837 | 0.057837 | 0.057837 | 0.0 | 1.47 Comm | 0.077027 | 0.077027 | 0.077027 | 0.0 | 1.96 Output | 0.00045681 | 0.00045681 | 0.00045681 | 0.0 | 0.01 Modify | 0.002018 | 0.002018 | 0.002018 | 0.0 | 0.05 Other | | 0.2029 | | | 5.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5877 ave 5877 max 5877 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35774 ave 35774 max 35774 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35774 Ave neighs/atom = 308.397 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 : 32303 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.536 | 4.536 | 4.536 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 32303 -343.20074 -343.20074 -0.37844955 -17.728817 -0.3984113 16.991879 -343.20074 0 32400 -343.20075 -343.20075 -0.20987324 -0.45408588 -0.20104637 0.025512539 -343.20075 0 32500 -343.20075 -343.20075 0.16339557 0.06593935 0.26882051 0.15542685 -343.20075 0 32600 -343.20075 -343.20075 -0.072076569 -0.13280375 -0.018176532 -0.065249424 -343.20075 0 32700 -343.20075 -343.20075 0.087019095 0.060509823 0.061134327 0.13941314 -343.20075 0 32800 -343.20075 -343.20075 0.0049174003 0.00046981665 -0.0069193848 0.021201769 -343.20075 0 32808 -343.20075 -343.20075 0.013090333 0.00499308 0.00099419745 0.033283721 -343.20075 0 Loop time of 1.86345 on 1 procs for 505 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.200735482 -343.200750685 -343.200750685 Force two-norm initial, final = 0.0366315 7.12708e-05 Force max component initial, final = 0.0218214 4.09669e-05 Final line search alpha, max atom move = 1 4.09669e-05 Iterations, force evaluations = 505 1010 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7259 | 1.7259 | 1.7259 | 0.0 | 92.62 Neigh | 0.011022 | 0.011022 | 0.011022 | 0.0 | 0.59 Comm | 0.031217 | 0.031217 | 0.031217 | 0.0 | 1.68 Output | 0.00018406 | 0.00018406 | 0.00018406 | 0.0 | 0.01 Modify | 0.00097942 | 0.00097942 | 0.00097942 | 0.0 | 0.05 Other | | 0.09414 | | | 5.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5877 ave 5877 max 5877 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35758 ave 35758 max 35758 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35758 Ave neighs/atom = 308.259 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 : 32808 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.536 | 4.536 | 4.536 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 32808 -343.22174 -343.22174 -29.71432 53.56912 8.4770284 -151.18911 -343.22174 0 32900 -343.22188 -343.22188 -11.576624 -14.576575 -7.258523 -12.894774 -343.22188 0 33000 -343.22189 -343.22189 0.28498108 1.6606107 1.0052596 -1.810927 -343.22189 0 33100 -343.22189 -343.22189 -0.044493261 0.78046178 -0.20338464 -0.71055692 -343.22189 0 33200 -343.22189 -343.22189 0.085279313 0.078544894 -0.025001429 0.20229447 -343.22189 0 33300 -343.22189 -343.22189 -0.11540111 -0.087935695 0.017110417 -0.27537806 -343.22189 0 33400 -343.22189 -343.22189 0.092857697 0.051875344 0.15510504 0.071592709 -343.22189 0 33500 -343.22189 -343.22189 -0.013749459 -0.085116318 -0.011111791 0.054979734 -343.22189 0 33600 -343.22189 -343.22189 -7.1782279e-05 -0.00026271554 0.0004042644 -0.0003568957 -343.22189 0 33700 -343.22189 -343.22189 -5.1657605e-07 -3.2694192e-06 4.4634548e-06 -2.7437637e-06 -343.22189 0 33800 -343.22189 -343.22189 -1.3347091e-08 -2.9503388e-08 -6.8871469e-08 5.8333585e-08 -343.22189 0 33860 -343.22189 -343.22189 1.808902e-08 3.5109191e-08 8.039388e-09 1.1118482e-08 -343.22189 0 Loop time of 3.93136 on 1 procs for 1052 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.221738496 -343.221887659 -343.221887659 Force two-norm initial, final = 0.205647 4.68343e-11 Force max component initial, final = 0.186091 4.32111e-11 Final line search alpha, max atom move = 1 4.32111e-11 Iterations, force evaluations = 1052 2104 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.5806 | 3.5806 | 3.5806 | 0.0 | 91.08 Neigh | 0.081436 | 0.081436 | 0.081436 | 0.0 | 2.07 Comm | 0.069636 | 0.069636 | 0.069636 | 0.0 | 1.77 Output | 0.00038886 | 0.00038886 | 0.00038886 | 0.0 | 0.01 Modify | 0.002105 | 0.002105 | 0.002105 | 0.0 | 0.05 Other | | 0.1972 | | | 5.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5869 ave 5869 max 5869 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35774 ave 35774 max 35774 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35774 Ave neighs/atom = 308.397 Neighbor list builds = 70 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 : 33860 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.536 | 4.536 | 4.536 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 33860 -343.26757 -343.26757 -78.84519 102.38159 10.29616 -349.21332 -343.26757 0 33900 -343.26823 -343.26823 8.3313851 8.7657053 15.119278 1.1091721 -343.26823 0 34000 -343.26828 -343.26828 -2.9025177 -6.8754454 -1.9611174 0.1290095 -343.26828 0 34100 -343.26828 -343.26828 0.40963057 0.45902623 0.30678271 0.46308277 -343.26828 0 34200 -343.26828 -343.26828 -0.24194256 -0.035845459 -0.32149989 -0.36848234 -343.26828 0 34300 -343.26828 -343.26828 -0.27283583 -0.37220658 -0.30890415 -0.13739674 -343.26828 0 34400 -343.26828 -343.26828 -0.014427463 0.030468158 0.0080955689 -0.081846117 -343.26828 0 34500 -343.26828 -343.26828 -0.0054122437 0.0014725243 0.052624847 -0.070334103 -343.26828 0 34507 -343.26828 -343.26828 0.058317296 0.086867803 0.050419366 0.037664718 -343.26828 0 Loop time of 2.37364 on 1 procs for 647 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.267567901 -343.268279049 -343.268279049 Force two-norm initial, final = 0.464107 0.000156351 Force max component initial, final = 0.429809 0.000106899 Final line search alpha, max atom move = 1 0.000106899 Iterations, force evaluations = 647 1294 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.12 | 2.12 | 2.12 | 0.0 | 89.31 Neigh | 0.085874 | 0.085874 | 0.085874 | 0.0 | 3.62 Comm | 0.045098 | 0.045098 | 0.045098 | 0.0 | 1.90 Output | 0.00026178 | 0.00026178 | 0.00026178 | 0.0 | 0.01 Modify | 0.0012379 | 0.0012379 | 0.0012379 | 0.0 | 0.05 Other | | 0.1212 | | | 5.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5861 ave 5861 max 5861 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35766 ave 35766 max 35766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35766 Ave neighs/atom = 308.328 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 : 34507 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.536 | 4.536 | 4.536 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 34507 -343.33821 -343.33821 -131.29039 149.44874 16.700101 -560.02001 -343.33821 0 34600 -343.33989 -343.33989 16.521584 40.408553 6.7227026 2.4334969 -343.33989 0 34700 -343.33991 -343.33991 1.0079867 0.78349573 0.68934911 1.5511152 -343.33991 0 34800 -343.33991 -343.33991 -1.0030027 -1.1368018 -1.3217986 -0.55040751 -343.33991 0 34900 -343.33991 -343.33991 0.1517139 0.17438666 0.28842854 -0.0076734966 -343.33991 0 35000 -343.33991 -343.33991 0.0074617288 -0.014179564 -0.012457731 0.049022482 -343.33991 0 35100 -343.33991 -343.33991 -0.024265933 -0.021024467 -0.015111213 -0.036662121 -343.33991 0 35200 -343.33991 -343.33991 0.010704909 0.023824169 0.017997936 -0.0097073788 -343.33991 0 35253 -343.33991 -343.33991 0.0084566408 0.023584578 0.026923668 -0.025138323 -343.33991 0 Loop time of 2.73295 on 1 procs for 746 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.338212784 -343.339907906 -343.339907906 Force two-norm initial, final = 0.736899 5.39442e-05 Force max component initial, final = 0.689189 3.31287e-05 Final line search alpha, max atom move = 1 3.31287e-05 Iterations, force evaluations = 746 1492 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4493 | 2.4493 | 2.4493 | 0.0 | 89.62 Neigh | 0.090644 | 0.090644 | 0.090644 | 0.0 | 3.32 Comm | 0.051602 | 0.051602 | 0.051602 | 0.0 | 1.89 Output | 0.00026393 | 0.00026393 | 0.00026393 | 0.0 | 0.01 Modify | 0.0014398 | 0.0014398 | 0.0014398 | 0.0 | 0.05 Other | | 0.1397 | | | 5.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5871 ave 5871 max 5871 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35771 ave 35771 max 35771 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35771 Ave neighs/atom = 308.371 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 : 35253 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.536 | 4.536 | 4.536 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 35253 -343.43326 -343.43326 -164.63771 206.13897 29.276394 -729.3285 -343.43326 0 35300 -343.43606 -343.43606 8.3427789 -21.147438 37.253084 8.9226901 -343.43606 0 35400 -343.4362 -343.4362 3.8220326 -0.75432865 10.143207 2.0772196 -343.4362 0 35500 -343.43621 -343.43621 -7.2150611 -9.1605541 -6.1330142 -6.3516149 -343.43621 0 35600 -343.43621 -343.43621 -1.6770954 -2.0409229 -2.0268028 -0.96356059 -343.43621 0 35700 -343.43621 -343.43621 0.020380881 0.058202543 0.0034845376 -0.00054443848 -343.43621 0 35800 -343.43621 -343.43621 0.025684213 0.030622044 0.01123711 0.035193485 -343.43621 0 35801 -343.43621 -343.43621 -2.7533025e-05 -0.0037818026 0.0017853688 0.0019138347 -343.43621 0 Loop time of 2.05837 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 = -343.433257141 -343.436209016 -343.436209016 Force two-norm initial, final = 0.964354 8.70389e-06 Force max component initial, final = 0.897378 4.65161e-06 Final line search alpha, max atom move = 1 4.65161e-06 Iterations, force evaluations = 548 1096 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7984 | 1.7984 | 1.7984 | 0.0 | 87.37 Neigh | 0.11374 | 0.11374 | 0.11374 | 0.0 | 5.53 Comm | 0.041163 | 0.041163 | 0.041163 | 0.0 | 2.00 Output | 0.00021482 | 0.00021482 | 0.00021482 | 0.0 | 0.01 Modify | 0.0010855 | 0.0010855 | 0.0010855 | 0.0 | 0.05 Other | | 0.1037 | | | 5.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5872 ave 5872 max 5872 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35768 ave 35768 max 35768 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35768 Ave neighs/atom = 308.345 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 : 35801 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.536 | 4.536 | 4.536 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 35801 -343.55177 -343.55177 -203.62323 243.13196 41.174743 -895.1764 -343.55177 0 35900 -343.5562 -343.5562 16.003898 6.2144042 43.933558 -2.1362672 -343.5562 0 36000 -343.55628 -343.55628 5.1318475 9.14575 3.3853897 2.8644029 -343.55628 0 36100 -343.55629 -343.55629 1.2768437 1.9273065 0.96692354 0.93630093 -343.55629 0 36200 -343.55629 -343.55629 -0.89574832 -1.6986433 0.36569531 -1.354297 -343.55629 0 36300 -343.55629 -343.55629 0.02603869 0.037412867 0.025236128 0.015467076 -343.55629 0 36373 -343.55629 -343.55629 0.027487819 0.032081249 0.045926082 0.0044561248 -343.55629 0 Loop time of 2.20842 on 1 procs for 572 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.551773723 -343.556288334 -343.556288334 Force two-norm initial, final = 1.18072 6.94229e-05 Force max component initial, final = 1.10118 5.64818e-05 Final line search alpha, max atom move = 1 5.64818e-05 Iterations, force evaluations = 572 1144 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8778 | 1.8778 | 1.8778 | 0.0 | 85.03 Neigh | 0.17394 | 0.17394 | 0.17394 | 0.0 | 7.88 Comm | 0.047147 | 0.047147 | 0.047147 | 0.0 | 2.13 Output | 0.00019813 | 0.00019813 | 0.00019813 | 0.0 | 0.01 Modify | 0.0011356 | 0.0011356 | 0.0011356 | 0.0 | 0.05 Other | | 0.1082 | | | 4.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5881 ave 5881 max 5881 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35759 ave 35759 max 35759 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35759 Ave neighs/atom = 308.267 Neighbor list builds = 150 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 : 36373 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.536 | 4.536 | 4.536 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 36373 -343.69215 -343.69215 -238.04837 280.7711 57.425921 -1052.3421 -343.69215 0 36400 -343.69772 -343.69772 -65.138876 -269.94059 86.926989 -12.403025 -343.69772 0 36500 -343.69836 -343.69836 -2.1399491 -2.4249217 2.2990465 -6.2939722 -343.69836 0 36600 -343.69838 -343.69838 1.6991118 7.3622588 -7.3701448 5.1052213 -343.69838 0 36700 -343.69838 -343.69838 -0.21909346 -0.077396231 -1.0136344 0.43375021 -343.69838 0 36800 -343.69838 -343.69838 0.089597428 0.055958645 0.00092913833 0.2119045 -343.69838 0 36900 -343.69838 -343.69838 0.05061698 0.063004844 0.054373359 0.034472736 -343.69838 0 37000 -343.69838 -343.69838 0.06193169 -0.0042147296 0.076418173 0.11359162 -343.69838 0 37100 -343.69838 -343.69838 -0.017187094 0.1938735 -0.22507579 -0.02035899 -343.69838 0 37200 -343.69838 -343.69838 -0.0006703659 0.0013459104 0.0040292247 -0.0073862329 -343.69838 0 37300 -343.69838 -343.69838 -1.977911e-05 -1.5901247e-05 -9.4672744e-06 -3.3968808e-05 -343.69838 0 37400 -343.69838 -343.69838 -2.5965502e-07 5.3043908e-07 -1.1919344e-06 -1.1746972e-07 -343.69838 0 37500 -343.69838 -343.69838 3.5186215e-08 1.581213e-08 5.4800588e-08 3.4945928e-08 -343.69838 0 37536 -343.69838 -343.69838 1.0877996e-08 1.4216924e-08 1.1834629e-08 6.5824349e-09 -343.69838 0 Loop time of 4.24088 on 1 procs for 1163 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.692150132 -343.698384628 -343.698384628 Force two-norm initial, final = 1.38608 2.64261e-11 Force max component initial, final = 1.29413 1.74748e-11 Final line search alpha, max atom move = 1 1.74748e-11 Iterations, force evaluations = 1163 2326 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.8176 | 3.8176 | 3.8176 | 0.0 | 90.02 Neigh | 0.12422 | 0.12422 | 0.12422 | 0.0 | 2.93 Comm | 0.078635 | 0.078635 | 0.078635 | 0.0 | 1.85 Output | 0.00045013 | 0.00045013 | 0.00045013 | 0.0 | 0.01 Modify | 0.0022154 | 0.0022154 | 0.0022154 | 0.0 | 0.05 Other | | 0.2177 | | | 5.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5873 ave 5873 max 5873 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35767 ave 35767 max 35767 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35767 Ave neighs/atom = 308.336 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 : 37536 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.536 | 4.536 | 4.536 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 37536 -343.85213 -343.85213 -267.44234 292.22589 77.936955 -1172.4899 -343.85213 0 37600 -343.85967 -343.85967 0.70766818 -8.8274945 18.995249 -8.0447496 -343.85967 0 37700 -343.86006 -343.86006 2.6300923 2.8385957 2.3568953 2.6947858 -343.86006 0 37800 -343.86007 -343.86007 -0.48640396 0.47814486 0.039890674 -1.9772474 -343.86007 0 37900 -343.86007 -343.86007 0.19237054 -1.2084183 2.6889495 -0.90341963 -343.86007 0 38000 -343.86007 -343.86007 -0.08157239 0.023617362 -0.10335371 -0.16498083 -343.86007 0 38100 -343.86007 -343.86007 -0.041688301 -0.0016434546 -0.058945 -0.064476449 -343.86007 0 38200 -343.86007 -343.86007 -0.0070724735 0.0052692416 -0.014079204 -0.012407458 -343.86007 0 38300 -343.86007 -343.86007 -0.0012100334 -0.00020640098 -0.0017392977 -0.0016844017 -343.86007 0 38400 -343.86007 -343.86007 -1.7796394e-05 2.8111557e-05 2.7548465e-06 -8.4255585e-05 -343.86007 0 38500 -343.86007 -343.86007 -3.6022784e-07 6.6962127e-07 7.8061685e-06 -9.5564733e-06 -343.86007 0 38600 -343.86007 -343.86007 1.1098775e-06 1.2346473e-06 1.1207207e-06 9.7426441e-07 -343.86007 0 38700 -343.86007 -343.86007 2.4476942e-09 -2.436739e-10 7.3501764e-09 2.3658004e-10 -343.86007 0 38725 -343.86007 -343.86007 -5.3124692e-09 -6.1101221e-09 -2.734448e-09 -7.0928376e-09 -343.86007 0 Loop time of 4.3214 on 1 procs for 1189 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.852128013 -343.860068167 -343.860068167 Force two-norm initial, final = 1.53966 1.45212e-11 Force max component initial, final = 1.44141 8.72067e-12 Final line search alpha, max atom move = 1 8.72067e-12 Iterations, force evaluations = 1189 2378 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.8831 | 3.8831 | 3.8831 | 0.0 | 89.86 Neigh | 0.13213 | 0.13213 | 0.13213 | 0.0 | 3.06 Comm | 0.081413 | 0.081413 | 0.081413 | 0.0 | 1.88 Output | 0.00044966 | 0.00044966 | 0.00044966 | 0.0 | 0.01 Modify | 0.00231 | 0.00231 | 0.00231 | 0.0 | 0.05 Other | | 0.222 | | | 5.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5881 ave 5881 max 5881 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35742 ave 35742 max 35742 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35742 Ave neighs/atom = 308.121 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 : 38725 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.536 | 4.536 | 4.536 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 38725 -344.02789 -344.02789 -293.29909 276.01982 104.00419 -1259.9213 -344.02789 0 38800 -344.03713 -344.03713 -4.5569745 -1.1742389 -6.6967395 -5.799945 -344.03713 0 38900 -344.03731 -344.03731 -2.5665799 -0.30206518 -4.8724581 -2.5252163 -344.03731 0 39000 -344.03731 -344.03731 0.77082606 1.0409343 0.26887096 1.0026729 -344.03731 0 39100 -344.03731 -344.03731 -0.11488671 -0.042072524 -0.79656209 0.49397448 -344.03731 0 39200 -344.03731 -344.03731 -0.36809839 -0.58346068 -0.2470729 -0.27376159 -344.03731 0 39300 -344.03731 -344.03731 -0.20467403 0.1059661 -0.20602761 -0.51396057 -344.03731 0 39400 -344.03731 -344.03731 -0.027748926 -0.035792382 0.11765271 -0.16510711 -344.03731 0 39500 -344.03731 -344.03731 0.12407061 0.12333547 0.19271804 0.056158324 -344.03731 0 39600 -344.03731 -344.03731 0.0051815994 -0.0058220544 0.0065526133 0.014814239 -344.03731 0 39700 -344.03731 -344.03731 0.00073524621 0.0011889459 0.0029158897 -0.0018990969 -344.03731 0 39782 -344.03731 -344.03731 0.0017952878 0.001663942 0.0019865407 0.0017353807 -344.03731 0 Loop time of 3.82826 on 1 procs for 1057 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -344.02788798 -344.03730948 -344.03730948 Force two-norm initial, final = 1.64657 4.06731e-06 Force max component initial, final = 1.54833 2.44047e-06 Final line search alpha, max atom move = 1 2.44047e-06 Iterations, force evaluations = 1057 2114 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.4443 | 3.4443 | 3.4443 | 0.0 | 89.97 Neigh | 0.11356 | 0.11356 | 0.11356 | 0.0 | 2.97 Comm | 0.07162 | 0.07162 | 0.07162 | 0.0 | 1.87 Output | 0.0003233 | 0.0003233 | 0.0003233 | 0.0 | 0.01 Modify | 0.0020308 | 0.0020308 | 0.0020308 | 0.0 | 0.05 Other | | 0.1964 | | | 5.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5881 ave 5881 max 5881 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35766 ave 35766 max 35766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35766 Ave neighs/atom = 308.328 Neighbor list builds = 99 Dangerous builds = 55 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 39782 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.536 | 4.536 | 4.536 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 39782 -344.21412 -344.21412 -301.00042 256.25066 143.03713 -1302.2891 -344.21412 0 39800 -344.2229 -344.2229 50.07596 28.314115 -149.71605 271.62982 -344.2229 0 39900 -344.22446 -344.22446 1.5962336 -2.7805742 4.3602182 3.2090568 -344.22446 0 40000 -344.2245 -344.2245 0.62162253 0.85865938 -1.0445827 2.0507909 -344.2245 0 40100 -344.2245 -344.2245 1.3483505 0.87868147 2.0207908 1.1455792 -344.2245 0 40200 -344.2245 -344.2245 -0.11654255 -0.12152046 -0.082320033 -0.14578716 -344.2245 0 40300 -344.2245 -344.2245 -0.0014514357 -0.0013971836 0.00408841 -0.0070455335 -344.2245 0 40400 -344.2245 -344.2245 0.0010063034 0.0013102538 0.002640554 -0.00093189747 -344.2245 0 40470 -344.2245 -344.2245 -0.00043394665 -0.0022553104 -0.0010309789 0.0019844493 -344.2245 0 Loop time of 2.53964 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 = -344.214123474 -344.224498902 -344.224498902 Force two-norm initial, final = 1.69968 3.93383e-06 Force max component initial, final = 1.59977 2.76882e-06 Final line search alpha, max atom move = 1 2.76882e-06 Iterations, force evaluations = 688 1376 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2405 | 2.2405 | 2.2405 | 0.0 | 88.22 Neigh | 0.11951 | 0.11951 | 0.11951 | 0.0 | 4.71 Comm | 0.050088 | 0.050088 | 0.050088 | 0.0 | 1.97 Output | 0.0002048 | 0.0002048 | 0.0002048 | 0.0 | 0.01 Modify | 0.0012949 | 0.0012949 | 0.0012949 | 0.0 | 0.05 Other | | 0.1281 | | | 5.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5881 ave 5881 max 5881 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35822 ave 35822 max 35822 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35822 Ave neighs/atom = 308.81 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 : 40470 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.536 | 4.536 | 4.536 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 40470 -344.40372 -344.40372 -297.20897 211.47516 189.14537 -1292.2474 -344.40372 0 40500 -344.41326 -344.41326 -18.013367 -6.4665223 15.232484 -62.806061 -344.41326 0 40600 -344.41423 -344.41423 -9.4780768 -9.3604399 -12.73373 -6.3400601 -344.41423 0 40700 -344.41425 -344.41425 0.034546394 -0.78749628 2.063187 -1.1720515 -344.41425 0 40800 -344.41425 -344.41425 -0.42768534 -2.0041492 -1.0123368 1.73343 -344.41425 0 40900 -344.41425 -344.41425 0.1717105 0.25619221 0.20920305 0.049736244 -344.41425 0 41000 -344.41425 -344.41425 0.014741267 0.030911949 0.037234276 -0.023922423 -344.41425 0 41100 -344.41425 -344.41425 0.0004058351 0.00047262629 -0.0077646291 0.0085095081 -344.41425 0 41200 -344.41425 -344.41425 -2.0380392e-06 -1.8364494e-06 -2.0330407e-06 -2.2446274e-06 -344.41425 0 41300 -344.41425 -344.41425 -1.304027e-08 -5.9405389e-09 -3.0670588e-08 -2.509683e-09 -344.41425 0 41329 -344.41425 -344.41425 3.1730733e-09 3.2805567e-09 1.2091646e-09 5.0294987e-09 -344.41425 0 Loop time of 3.14006 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 = -344.40372244 -344.414254611 -344.414254611 Force two-norm initial, final = 1.68556 1.10595e-11 Force max component initial, final = 1.58682 6.17726e-12 Final line search alpha, max atom move = 1 6.17726e-12 Iterations, force evaluations = 859 1718 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.7971 | 2.7971 | 2.7971 | 0.0 | 89.08 Neigh | 0.12071 | 0.12071 | 0.12071 | 0.0 | 3.84 Comm | 0.060276 | 0.060276 | 0.060276 | 0.0 | 1.92 Output | 0.00029922 | 0.00029922 | 0.00029922 | 0.0 | 0.01 Modify | 0.0016167 | 0.0016167 | 0.0016167 | 0.0 | 0.05 Other | | 0.1601 | | | 5.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5881 ave 5881 max 5881 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35854 ave 35854 max 35854 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35854 Ave neighs/atom = 309.086 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 : 41329 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.536 | 4.536 | 4.536 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 41329 -344.58745 -344.58745 -296.32009 113.06731 226.73568 -1228.7632 -344.58745 0 41400 -344.597 -344.597 88.347513 18.769971 96.467898 149.80467 -344.597 0 41500 -344.59725 -344.59725 1.9383309 2.228018 2.4897643 1.0972105 -344.59725 0 41600 -344.59725 -344.59725 -2.2219583 -3.3229176 -2.1310179 -1.2119393 -344.59725 0 41700 -344.59725 -344.59725 0.025139349 0.68046157 0.6566082 -1.2616517 -344.59725 0 41800 -344.59725 -344.59725 0.028989259 -0.058534262 0.05184513 0.09365691 -344.59725 0 41880 -344.59725 -344.59725 -0.0047331747 -0.0017558449 -0.0018084745 -0.010635205 -344.59725 0 Loop time of 2.06989 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 = -344.587454227 -344.59725448 -344.59725448 Force two-norm initial, final = 1.5994 1.37045e-05 Force max component initial, final = 1.50829 1.30574e-05 Final line search alpha, max atom move = 1 1.30574e-05 Iterations, force evaluations = 551 1102 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7979 | 1.7979 | 1.7979 | 0.0 | 86.86 Neigh | 0.12594 | 0.12594 | 0.12594 | 0.0 | 6.08 Comm | 0.042043 | 0.042043 | 0.042043 | 0.0 | 2.03 Output | 0.00017381 | 0.00017381 | 0.00017381 | 0.0 | 0.01 Modify | 0.0010567 | 0.0010567 | 0.0010567 | 0.0 | 0.05 Other | | 0.1028 | | | 4.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5879 ave 5879 max 5879 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35903 ave 35903 max 35903 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35903 Ave neighs/atom = 309.509 Neighbor list builds = 110 Dangerous builds = 68 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 41880 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.536 | 4.536 | 4.536 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 41880 -344.75457 -344.75457 -266.52524 11.58021 282.70928 -1093.8652 -344.75457 0 41900 -344.76123 -344.76123 26.435209 41.919133 28.965112 8.4213821 -344.76123 0 42000 -344.76241 -344.76241 -11.413542 -30.858761 -21.545675 18.163809 -344.76241 0 42100 -344.76251 -344.76251 0.94224024 1.940098 -0.40121865 1.2878413 -344.76251 0 42200 -344.76252 -344.76252 0.02793102 -0.49934501 -0.30683783 0.8899759 -344.76252 0 42300 -344.76252 -344.76252 0.06234168 -0.025139928 0.33818335 -0.12601838 -344.76252 0 42400 -344.76252 -344.76252 0.024148433 0.044928362 0.0046928422 0.022824095 -344.76252 0 42500 -344.76252 -344.76252 0.060481912 0.13405711 0.051805728 -0.0044171037 -344.76252 0 42600 -344.76252 -344.76252 0.00022933518 0.01412845 -0.017119287 0.0036788431 -344.76252 0 42629 -344.76252 -344.76252 -0.021557298 0.026092197 0.0086283358 -0.099392427 -344.76252 0 Loop time of 2.81115 on 1 procs for 749 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -344.754570142 -344.762515601 -344.762515601 Force two-norm initial, final = 1.44008 0.000127106 Force max component initial, final = 1.34223 0.000121986 Final line search alpha, max atom move = 1 0.000121986 Iterations, force evaluations = 749 1498 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4408 | 2.4408 | 2.4408 | 0.0 | 86.82 Neigh | 0.17168 | 0.17168 | 0.17168 | 0.0 | 6.11 Comm | 0.057167 | 0.057167 | 0.057167 | 0.0 | 2.03 Output | 0.00024605 | 0.00024605 | 0.00024605 | 0.0 | 0.01 Modify | 0.0014153 | 0.0014153 | 0.0014153 | 0.0 | 0.05 Other | | 0.1399 | | | 4.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5878 ave 5878 max 5878 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35934 ave 35934 max 35934 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35934 Ave neighs/atom = 309.776 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 : 42629 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.536 | 4.536 | 4.536 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 42629 -344.89366 -344.89366 -216.25501 -98.444145 341.62671 -891.94758 -344.89366 0 42700 -344.89894 -344.89894 -6.1653954 -5.1276934 -5.2661156 -8.1023772 -344.89894 0 42800 -344.8991 -344.8991 6.670771 9.2881777 5.4373938 5.2867415 -344.8991 0 42900 -344.89911 -344.89911 -2.0664842 -6.4031988 -5.6329678 5.836714 -344.89911 0 43000 -344.89911 -344.89911 -0.1404628 -1.0245173 -0.24079627 0.84392522 -344.89911 0 43100 -344.89911 -344.89911 -0.0067325807 0.043972662 0.070030934 -0.13420134 -344.89911 0 43200 -344.89911 -344.89911 0.0024980912 -0.012900627 -0.014832165 0.035227066 -344.89911 0 43300 -344.89911 -344.89911 -0.0014044735 -0.033879778 -0.033563179 0.063229536 -344.89911 0 43400 -344.89911 -344.89911 0.017575905 0.031808695 0.013658738 0.0072602831 -344.89911 0 43402 -344.89911 -344.89911 0.0043877187 -0.01199575 0.0084489792 0.016709927 -344.89911 0 Loop time of 2.91528 on 1 procs for 773 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -344.893656585 -344.899112012 -344.899112012 Force two-norm initial, final = 1.22132 3.20922e-05 Force max component initial, final = 1.09413 2.05019e-05 Final line search alpha, max atom move = 1 2.05019e-05 Iterations, force evaluations = 773 1546 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5207 | 2.5207 | 2.5207 | 0.0 | 86.46 Neigh | 0.18912 | 0.18912 | 0.18912 | 0.0 | 6.49 Comm | 0.059581 | 0.059581 | 0.059581 | 0.0 | 2.04 Output | 0.00025415 | 0.00025415 | 0.00025415 | 0.0 | 0.01 Modify | 0.0014634 | 0.0014634 | 0.0014634 | 0.0 | 0.05 Other | | 0.1442 | | | 4.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5886 ave 5886 max 5886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 36006 ave 36006 max 36006 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 36006 Ave neighs/atom = 310.397 Neighbor list builds = 166 Dangerous builds = 101 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 43402 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.536 | 4.536 | 4.536 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 43402 -344.99543 -344.99543 -157.15818 -224.02422 397.65677 -645.1071 -344.99543 0 43500 -344.99838 -344.99838 -6.7309162 8.627376 -9.6114583 -19.208666 -344.99838 0 43600 -344.99841 -344.99841 3.2780084 3.744721 2.6079736 3.4813305 -344.99841 0 43700 -344.99841 -344.99841 -0.0059797605 -0.31075977 0.3215306 -0.02871012 -344.99841 0 43800 -344.99841 -344.99841 -2.0417588 -2.5135515 -1.9546033 -1.6571217 -344.99841 0 43900 -344.99841 -344.99841 -0.29708184 -0.23858052 -0.31877831 -0.33388669 -344.99841 0 44000 -344.99841 -344.99841 -0.011985655 0.0076257458 0.0052438579 -0.048826569 -344.99841 0 44100 -344.99841 -344.99841 0.0093440214 0.02636347 0.084870347 -0.083201753 -344.99841 0 44200 -344.99841 -344.99841 -0.0078160998 -0.0054007852 -0.012005908 -0.0060416056 -344.99841 0 44300 -344.99841 -344.99841 -0.00037299341 2.2857875e-05 -0.00069408817 -0.00044774993 -344.99841 0 44378 -344.99841 -344.99841 -0.00010469923 -0.00016120074 -0.00011995152 -3.2945434e-05 -344.99841 0 Loop time of 3.5291 on 1 procs for 976 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -344.995432482 -344.998414231 -344.998414231 Force two-norm initial, final = 0.997786 2.5315e-07 Force max component initial, final = 0.791157 1.97687e-07 Final line search alpha, max atom move = 1 1.97687e-07 Iterations, force evaluations = 976 1952 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.1817 | 3.1817 | 3.1817 | 0.0 | 90.16 Neigh | 0.098178 | 0.098178 | 0.098178 | 0.0 | 2.78 Comm | 0.065566 | 0.065566 | 0.065566 | 0.0 | 1.86 Output | 0.000314 | 0.000314 | 0.000314 | 0.0 | 0.01 Modify | 0.0018737 | 0.0018737 | 0.0018737 | 0.0 | 0.05 Other | | 0.1815 | | | 5.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5886 ave 5886 max 5886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 36054 ave 36054 max 36054 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 36054 Ave neighs/atom = 310.81 Neighbor list builds = 86 Dangerous builds = 51 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 44378 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.536 | 4.536 | 4.536 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 44378 -345.055 -345.055 -104.00493 -344.55952 433.60097 -401.05625 -345.055 0 44400 -345.05604 -345.05604 -15.70853 -34.593789 7.4811785 -20.012979 -345.05604 0 44500 -345.05621 -345.05621 -9.9946966 2.309284 -2.6124922 -29.680882 -345.05621 0 44600 -345.05621 -345.05621 -0.3390009 -0.9496807 -0.75594704 0.68862503 -345.05621 0 44700 -345.05621 -345.05621 0.096735522 -0.27399189 0.15236385 0.41183461 -345.05621 0 44724 -345.05621 -345.05621 -0.030597283 -0.065845411 -0.026626768 0.00068032983 -345.05621 0 Loop time of 1.32195 on 1 procs for 346 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -345.054996905 -345.056209346 -345.056209346 Force two-norm initial, final = 0.850504 0.000107123 Force max component initial, final = 0.531681 8.07495e-05 Final line search alpha, max atom move = 1 8.07495e-05 Iterations, force evaluations = 346 692 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.13 | 1.13 | 1.13 | 0.0 | 85.48 Neigh | 0.098703 | 0.098703 | 0.098703 | 0.0 | 7.47 Comm | 0.027647 | 0.027647 | 0.027647 | 0.0 | 2.09 Output | 0.00011897 | 0.00011897 | 0.00011897 | 0.0 | 0.01 Modify | 0.00065708 | 0.00065708 | 0.00065708 | 0.0 | 0.05 Other | | 0.06477 | | | 4.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5886 ave 5886 max 5886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 36054 ave 36054 max 36054 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 36054 Ave neighs/atom = 310.81 Neighbor list builds = 86 Dangerous builds = 51 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 44724 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.536 | 4.536 | 4.536 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 44724 -345.07393 -345.07393 -10.981307 -437.18149 483.86722 -79.629652 -345.07393 0 44800 -345.07424 -345.07424 -3.2545234 0.2706113 -6.8115431 -3.2226385 -345.07424 0 44900 -345.07424 -345.07424 1.4939891 1.0004136 3.4210017 0.060551925 -345.07424 0 45000 -345.07425 -345.07425 2.1870156 2.0407279 2.9739002 1.5464186 -345.07425 0 45100 -345.07425 -345.07425 0.056930049 0.086147851 0.0057895326 0.078852762 -345.07425 0 45200 -345.07425 -345.07425 -0.10764153 -0.11731079 0.051858543 -0.25747234 -345.07425 0 45300 -345.07425 -345.07425 -0.018261695 0.0558135 -0.052003949 -0.058594636 -345.07425 0 45400 -345.07425 -345.07425 0.003809743 -0.011629358 0.046720655 -0.023662068 -345.07425 0 45500 -345.07425 -345.07425 -0.00197996 -0.0018887202 -0.0019028673 -0.0021482926 -345.07425 0 45507 -345.07425 -345.07425 0.0060534679 0.0069773353 0.0071438261 0.0040392422 -345.07425 0 Loop time of 2.82218 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 = -345.073928962 -345.07424609 -345.07424609 Force two-norm initial, final = 0.807052 1.33894e-05 Force max component initial, final = 0.593253 8.7556e-06 Final line search alpha, max atom move = 1 8.7556e-06 Iterations, force evaluations = 783 1566 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5519 | 2.5519 | 2.5519 | 0.0 | 90.42 Neigh | 0.07103 | 0.07103 | 0.07103 | 0.0 | 2.52 Comm | 0.05191 | 0.05191 | 0.05191 | 0.0 | 1.84 Output | 0.00026274 | 0.00026274 | 0.00026274 | 0.0 | 0.01 Modify | 0.0014915 | 0.0014915 | 0.0014915 | 0.0 | 0.05 Other | | 0.1456 | | | 5.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5886 ave 5886 max 5886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 36054 ave 36054 max 36054 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 36054 Ave neighs/atom = 310.81 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 : 45507 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.536 | 4.536 | 4.536 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 45507 -345.06873 -345.06873 4.4263563 -6.365006 4.0106558 15.633419 -345.06873 0 45600 -345.06873 -345.06873 -0.069823919 0.2614268 -0.38970279 -0.081195772 -345.06873 0 45700 -345.06873 -345.06873 0.00096184238 0.091301632 -0.038783462 -0.049632643 -345.06873 0 45800 -345.06873 -345.06873 0.038637255 0.019253263 0.059476142 0.037182358 -345.06873 0 45838 -345.06873 -345.06873 -0.011541584 -0.021359439 0.0025826677 -0.01584798 -345.06873 0 Loop time of 1.17044 on 1 procs for 331 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -345.068725232 -345.068732189 -345.068732189 Force two-norm initial, final = 0.0252064 4.86859e-05 Force max component initial, final = 0.0191674 2.61881e-05 Final line search alpha, max atom move = 1 2.61881e-05 Iterations, force evaluations = 331 662 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0811 | 1.0811 | 1.0811 | 0.0 | 92.37 Neigh | 0.0068302 | 0.0068302 | 0.0068302 | 0.0 | 0.58 Comm | 0.02038 | 0.02038 | 0.02038 | 0.0 | 1.74 Output | 8.7023e-05 | 8.7023e-05 | 8.7023e-05 | 0.0 | 0.01 Modify | 0.00064421 | 0.00064421 | 0.00064421 | 0.0 | 0.06 Other | | 0.06137 | | | 5.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5886 ave 5886 max 5886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 36054 ave 36054 max 36054 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 36054 Ave neighs/atom = 310.81 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 : 45838 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.536 | 4.536 | 4.536 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 45838 -345.05195 -345.05195 31.482008 -510.72063 482.67153 122.49512 -345.05195 0 45900 -345.05228 -345.05228 6.9922134 2.3907888 16.723975 1.8618766 -345.05228 0 46000 -345.05229 -345.05229 0.22317453 -3.3434318 1.5364157 2.4765397 -345.05229 0 46100 -345.05229 -345.05229 -0.23154476 -0.15662615 -0.45502176 -0.082986373 -345.05229 0 46200 -345.05229 -345.05229 -0.18693609 -0.098007946 -0.27393414 -0.18886618 -345.05229 0 46300 -345.05229 -345.05229 0.024485601 -0.045551335 0.074675709 0.044332429 -345.05229 0 46400 -345.05229 -345.05229 0.10823477 0.16739395 0.036727702 0.12058264 -345.05229 0 46500 -345.05229 -345.05229 0.001024767 0.001254327 0.0038033295 -0.0019833554 -345.05229 0 46596 -345.05229 -345.05229 -0.00010814067 -0.0065051443 0.0067128207 -0.00053209837 -345.05229 0 Loop time of 2.69871 on 1 procs for 758 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -345.051948621 -345.052286092 -345.052286092 Force two-norm initial, final = 0.875806 1.15123e-05 Force max component initial, final = 0.626173 8.22767e-06 Final line search alpha, max atom move = 1 8.22767e-06 Iterations, force evaluations = 758 1516 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4697 | 2.4697 | 2.4697 | 0.0 | 91.52 Neigh | 0.038704 | 0.038704 | 0.038704 | 0.0 | 1.43 Comm | 0.048182 | 0.048182 | 0.048182 | 0.0 | 1.79 Output | 0.00019503 | 0.00019503 | 0.00019503 | 0.0 | 0.01 Modify | 0.0014813 | 0.0014813 | 0.0014813 | 0.0 | 0.05 Other | | 0.1404 | | | 5.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5886 ave 5886 max 5886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 36054 ave 36054 max 36054 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 36054 Ave neighs/atom = 310.81 Neighbor list builds = 34 Dangerous builds = 17 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 46596 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.536 | 4.536 | 4.536 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 46596 -345.01119 -345.01119 75.235647 -504.83922 456.6526 273.89356 -345.01119 0 46600 -345.01147 -345.01147 -130.37861 -259.59562 44.247464 -175.78768 -345.01147 0 46700 -345.01189 -345.01189 -0.52292418 -4.1282017 -2.0796577 4.6390869 -345.01189 0 46800 -345.01189 -345.01189 1.2869609 0.41661965 0.47790119 2.9663619 -345.01189 0 46900 -345.01189 -345.01189 -0.072013405 -0.10182033 -0.12213866 0.0079187671 -345.01189 0 47000 -345.01189 -345.01189 0.0048084555 0.0026177384 0.011009627 0.00079800061 -345.01189 0 47075 -345.01189 -345.01189 4.5033584e-05 -0.00020844122 0.00032517388 1.8368089e-05 -345.01189 0 Loop time of 1.73787 on 1 procs for 479 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 = -345.011186628 -345.011891667 -345.011891667 Force two-norm initial, final = 0.905401 7.19115e-07 Force max component initial, final = 0.618981 3.98598e-07 Final line search alpha, max atom move = 1 3.98598e-07 Iterations, force evaluations = 479 958 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5624 | 1.5624 | 1.5624 | 0.0 | 89.90 Neigh | 0.052751 | 0.052751 | 0.052751 | 0.0 | 3.04 Comm | 0.032547 | 0.032547 | 0.032547 | 0.0 | 1.87 Output | 0.00016069 | 0.00016069 | 0.00016069 | 0.0 | 0.01 Modify | 0.00092912 | 0.00092912 | 0.00092912 | 0.0 | 0.05 Other | | 0.08912 | | | 5.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5887 ave 5887 max 5887 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 36054 ave 36054 max 36054 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 36054 Ave neighs/atom = 310.81 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 : 47075 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.536 | 4.536 | 4.536 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 47075 -344.95645 -344.95645 97.254279 -498.78884 414.59592 375.95576 -344.95645 0 47100 -344.95741 -344.95741 -33.751325 -16.560271 -33.656843 -51.036861 -344.95741 0 47200 -344.95752 -344.95752 -0.74897798 1.0663757 -1.7524743 -1.5608354 -344.95752 0 47300 -344.95752 -344.95752 -0.07791925 -0.35809869 -0.1571427 0.28148365 -344.95752 0 47400 -344.95752 -344.95752 0.096943534 0.16114863 0.10816469 0.021517282 -344.95752 0 47500 -344.95752 -344.95752 -0.0018827868 -0.0020000067 0.0060797542 -0.0097281079 -344.95752 0 47554 -344.95752 -344.95752 0.012270254 -0.014963 0.033514269 0.018259493 -344.95752 0 Loop time of 1.74425 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 = -344.956453842 -344.957520125 -344.957520125 Force two-norm initial, final = 0.929113 5.03902e-05 Force max component initial, final = 0.611606 4.10875e-05 Final line search alpha, max atom move = 1 4.10875e-05 Iterations, force evaluations = 479 958 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.561 | 1.561 | 1.561 | 0.0 | 89.49 Neigh | 0.059956 | 0.059956 | 0.059956 | 0.0 | 3.44 Comm | 0.033146 | 0.033146 | 0.033146 | 0.0 | 1.90 Output | 0.00015092 | 0.00015092 | 0.00015092 | 0.0 | 0.01 Modify | 0.00091457 | 0.00091457 | 0.00091457 | 0.0 | 0.05 Other | | 0.08913 | | | 5.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5887 ave 5887 max 5887 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 36026 ave 36026 max 36026 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 36026 Ave neighs/atom = 310.569 Neighbor list builds = 52 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 : 47554 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.536 | 4.536 | 4.536 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 47554 -344.89772 -344.89772 103.24363 -449.66481 362.92363 396.47208 -344.89772 0 47600 -344.89882 -344.89882 -29.362192 -0.48644138 -64.278659 -23.321474 -344.89882 0 47700 -344.89887 -344.89887 -0.51422138 5.2539913 2.3281359 -9.1247914 -344.89887 0 47800 -344.89887 -344.89887 0.36117499 -0.047941136 0.30235253 0.82911357 -344.89887 0 47900 -344.89888 -344.89888 0.41997357 0.04722315 0.027563675 1.1851339 -344.89888 0 48000 -344.89888 -344.89888 -0.19808845 -0.083152714 -0.033470161 -0.47764246 -344.89888 0 48100 -344.89888 -344.89888 -0.24519043 -0.10606014 -0.15454125 -0.4749699 -344.89888 0 48200 -344.89888 -344.89888 -0.19074526 -0.061080898 -0.050378436 -0.46077645 -344.89888 0 48300 -344.89888 -344.89888 0.035626074 0.068269009 0.038780706 -0.00017149197 -344.89888 0 48330 -344.89888 -344.89888 -0.0043123556 -0.00074722726 0.0014477001 -0.01363754 -344.89888 0 Loop time of 2.80233 on 1 procs for 776 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -344.897722878 -344.898875143 -344.898875143 Force two-norm initial, final = 0.871487 2.40856e-05 Force max component initial, final = 0.551423 1.67212e-05 Final line search alpha, max atom move = 1 1.67212e-05 Iterations, force evaluations = 776 1552 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.536 | 2.536 | 2.536 | 0.0 | 90.50 Neigh | 0.068476 | 0.068476 | 0.068476 | 0.0 | 2.44 Comm | 0.051515 | 0.051515 | 0.051515 | 0.0 | 1.84 Output | 0.00024199 | 0.00024199 | 0.00024199 | 0.0 | 0.01 Modify | 0.0014963 | 0.0014963 | 0.0014963 | 0.0 | 0.05 Other | | 0.1446 | | | 5.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5888 ave 5888 max 5888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35994 ave 35994 max 35994 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35994 Ave neighs/atom = 310.293 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 : 48330 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.536 | 4.536 | 4.536 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 48330 -344.84336 -344.84336 90.425852 -390.74191 293.3917 368.62776 -344.84336 0 48400 -344.84429 -344.84429 -2.5248438 -2.8830631 0.16051681 -4.8519852 -344.84429 0 48500 -344.84431 -344.84431 1.7935185 2.8978688 4.7110438 -2.2283572 -344.84431 0 48600 -344.84431 -344.84431 0.45293522 0.21133976 -0.014753269 1.1622192 -344.84431 0 48700 -344.84431 -344.84431 -0.12743927 -0.16043627 -0.34854688 0.12666534 -344.84431 0 48800 -344.84431 -344.84431 0.046335782 -0.069439877 -0.20877147 0.4172187 -344.84431 0 48900 -344.84431 -344.84431 0.015119467 -0.030676201 0.014590433 0.06144417 -344.84431 0 49000 -344.84431 -344.84431 0.012765517 0.01317516 0.0020462912 0.0230751 -344.84431 0 49100 -344.84431 -344.84431 3.3993026e-05 -0.00016336472 0.00022353352 4.1810279e-05 -344.84431 0 49200 -344.84431 -344.84431 6.6631254e-06 2.7198578e-05 -1.6722707e-05 9.5135053e-06 -344.84431 0 49300 -344.84431 -344.84431 -2.8022928e-09 -4.3108586e-09 -7.2213498e-09 3.1253299e-09 -344.84431 0 49335 -344.84431 -344.84431 1.5981175e-08 -2.2763855e-08 4.7163272e-08 2.3544109e-08 -344.84431 0 Loop time of 3.62656 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 = -344.843359362 -344.844313478 -344.844313478 Force two-norm initial, final = 0.762492 8.91504e-11 Force max component initial, final = 0.479185 5.78338e-11 Final line search alpha, max atom move = 1 5.78338e-11 Iterations, force evaluations = 1005 2010 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.2883 | 3.2883 | 3.2883 | 0.0 | 90.67 Neigh | 0.08276 | 0.08276 | 0.08276 | 0.0 | 2.28 Comm | 0.06635 | 0.06635 | 0.06635 | 0.0 | 1.83 Output | 0.00031376 | 0.00031376 | 0.00031376 | 0.0 | 0.01 Modify | 0.0019131 | 0.0019131 | 0.0019131 | 0.0 | 0.05 Other | | 0.1869 | | | 5.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5889 ave 5889 max 5889 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35918 ave 35918 max 35918 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35918 Ave neighs/atom = 309.638 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 : 49335 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.536 | 4.536 | 4.536 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 49335 -344.79962 -344.79962 72.745166 -289.75948 211.31579 296.67919 -344.79962 0 49400 -344.80021 -344.80021 -4.9983151 -17.16237 11.057587 -8.8901626 -344.80021 0 49500 -344.80023 -344.80023 0.51011571 -1.2894391 -0.0070156545 2.8268018 -344.80023 0 49600 -344.80023 -344.80023 -0.022535932 0.14725193 -0.036801666 -0.17805806 -344.80023 0 49700 -344.80023 -344.80023 -0.029915883 -0.034627219 0.026462737 -0.081583166 -344.80023 0 49800 -344.80023 -344.80023 -0.018768561 -0.25390361 0.034693264 0.16290466 -344.80023 0 49900 -344.80023 -344.80023 0.031439122 0.085508027 0.018149806 -0.0093404662 -344.80023 0 50000 -344.80023 -344.80023 -0.023981207 -0.011921296 -0.031538307 -0.028484019 -344.80023 0 50100 -344.80023 -344.80023 -0.00023573094 -0.00018142058 -0.00028667353 -0.00023909872 -344.80023 0 50136 -344.80023 -344.80023 -4.4866777e-05 -2.6631155e-05 -2.8122618e-05 -7.9846557e-05 -344.80023 0 Loop time of 2.88856 on 1 procs for 801 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -344.799620444 -344.800230533 -344.800230533 Force two-norm initial, final = 0.581054 1.38974e-07 Force max component initial, final = 0.363865 9.79223e-08 Final line search alpha, max atom move = 1 9.79223e-08 Iterations, force evaluations = 801 1602 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.6201 | 2.6201 | 2.6201 | 0.0 | 90.71 Neigh | 0.064725 | 0.064725 | 0.064725 | 0.0 | 2.24 Comm | 0.053124 | 0.053124 | 0.053124 | 0.0 | 1.84 Output | 0.0002439 | 0.0002439 | 0.0002439 | 0.0 | 0.01 Modify | 0.001528 | 0.001528 | 0.001528 | 0.0 | 0.05 Other | | 0.1488 | | | 5.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5897 ave 5897 max 5897 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35914 ave 35914 max 35914 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35914 Ave neighs/atom = 309.603 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 : 50136 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.536 | 4.536 | 4.536 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 50136 -344.77053 -344.77053 50.164938 -181.67514 133.76414 198.40581 -344.77053 0 50200 -344.7708 -344.7708 -4.5613569 -16.78231 -0.68306955 3.7813091 -344.7708 0 50300 -344.7708 -344.7708 -0.49061627 -0.95484769 -1.1761386 0.65913753 -344.7708 0 50400 -344.7708 -344.7708 1.0023155 0.71818243 1.2448436 1.0439205 -344.7708 0 50500 -344.7708 -344.7708 -0.30216171 -0.12272421 -0.033129539 -0.75063138 -344.7708 0 50600 -344.7708 -344.7708 -0.062422231 -0.15754959 0.072953492 -0.10267059 -344.7708 0 50700 -344.7708 -344.7708 -0.055765611 -0.0043068806 -0.13145088 -0.031539071 -344.7708 0 50800 -344.7708 -344.7708 -0.027734583 -0.059596587 0.0032194869 -0.02682665 -344.7708 0 50900 -344.7708 -344.7708 -0.005465529 -0.0057898325 -0.0053230157 -0.0052837388 -344.7708 0 51000 -344.7708 -344.7708 2.9592229e-06 -2.0426591e-06 1.7849554e-06 9.1353725e-06 -344.7708 0 51079 -344.7708 -344.7708 1.0147278e-07 8.4934692e-08 1.6460417e-07 5.4879463e-08 -344.7708 0 Loop time of 3.36845 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 = -344.770530994 -344.770804583 -344.770804583 Force two-norm initial, final = 0.375649 2.38695e-10 Force max component initial, final = 0.243354 2.01891e-10 Final line search alpha, max atom move = 1 2.01891e-10 Iterations, force evaluations = 943 1886 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.0874 | 3.0874 | 3.0874 | 0.0 | 91.66 Neigh | 0.043803 | 0.043803 | 0.043803 | 0.0 | 1.30 Comm | 0.059935 | 0.059935 | 0.059935 | 0.0 | 1.78 Output | 0.00026917 | 0.00026917 | 0.00026917 | 0.0 | 0.01 Modify | 0.0017884 | 0.0017884 | 0.0017884 | 0.0 | 0.05 Other | | 0.1753 | | | 5.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5889 ave 5889 max 5889 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35870 ave 35870 max 35870 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35870 Ave neighs/atom = 309.224 Neighbor list builds = 38 Dangerous builds = 20 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 51079 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.536 | 4.536 | 4.536 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 51079 -344.75857 -344.75857 21.049209 -72.850215 53.86947 82.128374 -344.75857 0 51100 -344.75862 -344.75862 -13.924578 -22.640206 -9.0578827 -10.075646 -344.75862 0 51200 -344.75862 -344.75862 -0.15407448 -1.8230531 -1.8190246 3.1798542 -344.75862 0 51300 -344.75862 -344.75862 0.065704493 0.71136952 0.95327088 -1.4675269 -344.75862 0 51400 -344.75862 -344.75862 0.26298972 0.11906253 0.045565675 0.62434096 -344.75862 0 51500 -344.75862 -344.75862 0.17042181 0.032643542 0.027277649 0.45134425 -344.75862 0 51600 -344.75862 -344.75862 0.077032964 0.14114595 0.14154721 -0.051594267 -344.75862 0 51700 -344.75862 -344.75862 -0.047126513 -0.0032999661 -0.0042865455 -0.13379303 -344.75862 0 51800 -344.75862 -344.75862 0.2448076 0.24111993 0.25893465 0.23436823 -344.75862 0 51900 -344.75862 -344.75862 -0.0018683507 -0.0024033346 -0.0010494048 -0.0021523126 -344.75862 0 52000 -344.75862 -344.75862 -0.00012604832 -0.00028227462 -0.00021040323 0.00011453288 -344.75862 0 52100 -344.75862 -344.75862 -1.7910771e-07 1.7402966e-07 -8.6877653e-08 -6.2447515e-07 -344.75862 0 52200 -344.75862 -344.75862 -6.9924263e-09 -3.5878883e-09 -3.739092e-09 -1.3650299e-08 -344.75862 0 52300 -344.75862 -344.75862 -4.9348995e-08 -7.8675665e-08 -4.6059712e-08 -2.3311609e-08 -344.75862 0 52306 -344.75862 -344.75862 2.1555097e-09 4.0881296e-10 -2.1582244e-09 8.2159405e-09 -344.75862 0 Loop time of 4.36365 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 = -344.75856986 -344.758622947 -344.758622947 Force two-norm initial, final = 0.153422 1.41446e-11 Force max component initial, final = 0.10074 1.00776e-11 Final line search alpha, max atom move = 1 1.00776e-11 Iterations, force evaluations = 1227 2454 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.0167 | 4.0167 | 4.0167 | 0.0 | 92.05 Neigh | 0.03947 | 0.03947 | 0.03947 | 0.0 | 0.90 Comm | 0.076744 | 0.076744 | 0.076744 | 0.0 | 1.76 Output | 0.00041699 | 0.00041699 | 0.00041699 | 0.0 | 0.01 Modify | 0.0023344 | 0.0023344 | 0.0023344 | 0.0 | 0.05 Other | | 0.228 | | | 5.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5889 ave 5889 max 5889 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35854 ave 35854 max 35854 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35854 Ave neighs/atom = 309.086 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 : 52306 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.536 | 4.536 | 4.536 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 52306 -344.76478 -344.76478 -12.036313 36.305051 -22.388189 -50.025802 -344.76478 0 52400 -344.7648 -344.7648 0.085480688 0.84040885 0.61256553 -1.1965323 -344.7648 0 52500 -344.7648 -344.7648 0.38105428 0.11637899 -0.091817336 1.1186012 -344.7648 0 52600 -344.7648 -344.7648 -0.078587957 -0.023519467 -0.012632818 -0.19961159 -344.7648 0 52700 -344.7648 -344.7648 0.049490028 0.021269045 -0.0059203599 0.1331214 -344.7648 0 52800 -344.7648 -344.7648 0.0011617121 0.010556619 -0.0042613692 -0.0028101138 -344.7648 0 52900 -344.7648 -344.7648 0.00018192757 0.00075039441 -0.00044404799 0.00023943629 -344.7648 0 53000 -344.7648 -344.7648 0.00012593006 0.00026792488 -0.0001334718 0.00024333709 -344.7648 0 53012 -344.7648 -344.7648 -1.0675414e-05 -1.0848136e-05 -1.1173788e-05 -1.0004317e-05 -344.7648 0 Loop time of 2.5086 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 = -344.764775795 -344.764797942 -344.764797942 Force two-norm initial, final = 0.0829704 1.48636e-07 Force max component initial, final = 0.0613636 3.43818e-08 Final line search alpha, max atom move = 1 3.43818e-08 Iterations, force evaluations = 706 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3133 | 2.3133 | 2.3133 | 0.0 | 92.21 Neigh | 0.018551 | 0.018551 | 0.018551 | 0.0 | 0.74 Comm | 0.043864 | 0.043864 | 0.043864 | 0.0 | 1.75 Output | 0.0002439 | 0.0002439 | 0.0002439 | 0.0 | 0.01 Modify | 0.001343 | 0.001343 | 0.001343 | 0.0 | 0.05 Other | | 0.1313 | | | 5.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5889 ave 5889 max 5889 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35830 ave 35830 max 35830 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35830 Ave neighs/atom = 308.879 Neighbor list builds = 16 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 53012 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.536 | 4.536 | 4.536 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 53012 -344.78881 -344.78881 -42.292356 144.36641 -101.94243 -169.30105 -344.78881 0 53100 -344.789 -344.789 -6.5505958 -7.4422395 -4.9434791 -7.2660688 -344.789 0 53200 -344.78901 -344.78901 0.24441021 0.57226179 0.76073114 -0.59976231 -344.78901 0 53300 -344.78901 -344.78901 0.14827972 0.33548321 0.30463772 -0.19528177 -344.78901 0 53400 -344.78901 -344.78901 0.0074271671 0.22712059 -0.31742168 0.11258259 -344.78901 0 53500 -344.78901 -344.78901 -0.014878985 0.0038758821 -0.021591243 -0.026921595 -344.78901 0 53600 -344.78901 -344.78901 -0.033408822 -0.031739968 -0.003735131 -0.064751366 -344.78901 0 53700 -344.78901 -344.78901 0.0040326585 -0.025108672 -0.01167692 0.048883567 -344.78901 0 53800 -344.78901 -344.78901 -0.00082329893 0.0013140346 0.00025408717 -0.0040380186 -344.78901 0 53900 -344.78901 -344.78901 -0.010060864 -0.013118454 0.014050194 -0.031114331 -344.78901 0 54000 -344.78901 -344.78901 -0.0020806355 -0.0030693908 -0.0019548821 -0.0012176334 -344.78901 0 54100 -344.78901 -344.78901 -0.00010420174 -0.0016044985 0.00015089735 0.0011409959 -344.78901 0 54200 -344.78901 -344.78901 -5.5772213e-09 -9.1847659e-09 -1.5769528e-09 -5.9699452e-09 -344.78901 0 54297 -344.78901 -344.78901 -7.7850743e-09 -1.124478e-08 9.0153197e-10 -1.3011975e-08 -344.78901 0 Loop time of 4.58958 on 1 procs for 1285 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -344.788812975 -344.789005451 -344.789005451 Force two-norm initial, final = 0.30591 2.28975e-11 Force max component initial, final = 0.207668 1.59613e-11 Final line search alpha, max atom move = 1 1.59613e-11 Iterations, force evaluations = 1285 2570 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.2138 | 4.2138 | 4.2138 | 0.0 | 91.81 Neigh | 0.052963 | 0.052963 | 0.052963 | 0.0 | 1.15 Comm | 0.081029 | 0.081029 | 0.081029 | 0.0 | 1.77 Output | 0.00038671 | 0.00038671 | 0.00038671 | 0.0 | 0.01 Modify | 0.0024874 | 0.0024874 | 0.0024874 | 0.0 | 0.05 Other | | 0.2389 | | | 5.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5889 ave 5889 max 5889 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35858 ave 35858 max 35858 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35858 Ave neighs/atom = 309.121 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 : 54297 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.536 | 4.536 | 4.536 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 54297 -344.82875 -344.82875 -62.432514 254.99403 -172.88131 -269.41026 -344.82875 0 54300 -344.82884 -344.82884 3.3833124 -28.762328 141.48559 -102.57332 -344.82884 0 54400 -344.82923 -344.82923 -3.1732157 4.3200531 -8.2203622 -5.6193379 -344.82923 0 54500 -344.82924 -344.82924 -0.24153669 -0.46103157 -0.60445621 0.34087771 -344.82924 0 54600 -344.82924 -344.82924 -0.066302124 -0.084943508 0.055951905 -0.16991477 -344.82924 0 54700 -344.82924 -344.82924 -0.0076728179 -0.088592848 -0.0072780628 0.072852457 -344.82924 0 54800 -344.82924 -344.82924 0.0020183992 -0.080198057 -0.012493168 0.098746423 -344.82924 0 54900 -344.82924 -344.82924 -0.056431889 -0.0074155081 -0.076180745 -0.085699412 -344.82924 0 55000 -344.82924 -344.82924 -0.10752266 -0.20250709 -0.023226877 -0.096834001 -344.82924 0 55100 -344.82924 -344.82924 0.00014481281 -0.00033638351 0.0005600947 0.00021072725 -344.82924 0 55200 -344.82924 -344.82924 2.8220013e-06 1.0060709e-05 9.1325106e-06 -1.0727215e-05 -344.82924 0 55300 -344.82924 -344.82924 1.4292598e-08 4.632055e-08 1.1304176e-09 -4.5731731e-09 -344.82924 0 55400 -344.82924 -344.82924 2.1321633e-09 -5.5599014e-09 1.1296597e-09 1.0826732e-08 -344.82924 0 55407 -344.82924 -344.82924 1.6843571e-09 2.7823766e-10 1.1037e-09 3.6711336e-09 -344.82924 0 Loop time of 3.97788 on 1 procs for 1110 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -344.828748798 -344.829236167 -344.829236167 Force two-norm initial, final = 0.510898 6.16549e-12 Force max component initial, final = 0.330447 4.50313e-12 Final line search alpha, max atom move = 1 4.50313e-12 Iterations, force evaluations = 1110 2220 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.6364 | 3.6364 | 3.6364 | 0.0 | 91.41 Neigh | 0.062226 | 0.062226 | 0.062226 | 0.0 | 1.56 Comm | 0.070926 | 0.070926 | 0.070926 | 0.0 | 1.78 Output | 0.00036287 | 0.00036287 | 0.00036287 | 0.0 | 0.01 Modify | 0.002074 | 0.002074 | 0.002074 | 0.0 | 0.05 Other | | 0.2059 | | | 5.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5880 ave 5880 max 5880 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35858 ave 35858 max 35858 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35858 Ave neighs/atom = 309.121 Neighbor list builds = 54 Dangerous builds = 29 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 55407 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.536 | 4.536 | 4.536 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 55407 -344.88097 -344.88097 -71.846058 366.01618 -248.13996 -333.41439 -344.88097 0 55500 -344.88178 -344.88178 8.1399281 16.291936 1.6583875 6.4694606 -344.88178 0 55600 -344.88179 -344.88179 0.8622113 1.0542167 1.9303696 -0.39795243 -344.88179 0 55700 -344.88179 -344.88179 -0.88404855 -0.45970687 -0.60190672 -1.5905321 -344.88179 0 55800 -344.88179 -344.88179 -0.36709581 -0.58017005 -0.58263263 0.061515262 -344.88179 0 55900 -344.88179 -344.88179 -0.062755205 -0.11513318 0.026518422 -0.099650853 -344.88179 0 56000 -344.88179 -344.88179 0.00010907064 0.00096258681 -0.0016276939 0.00099231897 -344.88179 0 56100 -344.88179 -344.88179 7.7497056e-05 0.00027706235 0.00022683685 -0.00027140804 -344.88179 0 56200 -344.88179 -344.88179 1.6200402e-07 3.1976046e-07 -8.9797666e-08 2.5604926e-07 -344.88179 0 56261 -344.88179 -344.88179 2.941927e-10 -3.0142168e-08 2.753747e-08 3.4872768e-09 -344.88179 0 Loop time of 3.09224 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 = -344.880967298 -344.881787091 -344.881787091 Force two-norm initial, final = 0.690159 6.71209e-11 Force max component initial, final = 0.44891 3.69572e-11 Final line search alpha, max atom move = 1 3.69572e-11 Iterations, force evaluations = 854 1708 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.7937 | 2.7937 | 2.7937 | 0.0 | 90.34 Neigh | 0.081365 | 0.081365 | 0.081365 | 0.0 | 2.63 Comm | 0.057096 | 0.057096 | 0.057096 | 0.0 | 1.85 Output | 0.00023985 | 0.00023985 | 0.00023985 | 0.0 | 0.01 Modify | 0.0016363 | 0.0016363 | 0.0016363 | 0.0 | 0.05 Other | | 0.1582 | | | 5.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5879 ave 5879 max 5879 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35854 ave 35854 max 35854 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35854 Ave neighs/atom = 309.086 Neighbor list builds = 70 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 : 56261 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.536 | 4.536 | 4.536 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 56261 -344.94003 -344.94003 -89.094584 430.94071 -322.89442 -375.33005 -344.94003 0 56300 -344.94105 -344.94105 -9.0517367 4.4295452 -36.73278 5.1480248 -344.94105 0 56400 -344.94112 -344.94112 5.7414931 8.6797633 11.762509 -3.2177936 -344.94112 0 56500 -344.94113 -344.94113 0.44444904 0.63535964 0.59945021 0.098537267 -344.94113 0 56600 -344.94113 -344.94113 0.26922723 0.55146104 0.53350481 -0.27728415 -344.94113 0 56700 -344.94113 -344.94113 -0.7199992 -0.60899291 -1.1646208 -0.38638395 -344.94113 0 56800 -344.94113 -344.94113 -0.0040239479 -0.0038661951 -0.0060856581 -0.0021199905 -344.94113 0 56900 -344.94113 -344.94113 0.0060491148 -0.00021321664 0.0094720118 0.0088885492 -344.94113 0 57000 -344.94113 -344.94113 -5.0450403e-05 4.1285067e-05 -0.00015115916 -4.147712e-05 -344.94113 0 57100 -344.94113 -344.94113 7.9326026e-08 8.0060849e-08 7.4787366e-08 8.3129864e-08 -344.94113 0 57136 -344.94113 -344.94113 -9.1992626e-08 2.2696751e-08 -3.0377493e-07 5.1002975e-09 -344.94113 0 Loop time of 3.24729 on 1 procs for 875 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -344.940032507 -344.941126943 -344.941126943 Force two-norm initial, final = 0.816676 3.89049e-10 Force max component initial, final = 0.528497 3.72617e-10 Final line search alpha, max atom move = 1 3.72617e-10 Iterations, force evaluations = 875 1750 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.8481 | 2.8481 | 2.8481 | 0.0 | 87.71 Neigh | 0.16989 | 0.16989 | 0.16989 | 0.0 | 5.23 Comm | 0.064296 | 0.064296 | 0.064296 | 0.0 | 1.98 Output | 0.00029111 | 0.00029111 | 0.00029111 | 0.0 | 0.01 Modify | 0.0016646 | 0.0016646 | 0.0016646 | 0.0 | 0.05 Other | | 0.163 | | | 5.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5886 ave 5886 max 5886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35866 ave 35866 max 35866 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35866 Ave neighs/atom = 309.19 Neighbor list builds = 147 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 : 57136 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.536 | 4.536 | 4.536 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 57136 -344.9983 -344.9983 -86.832075 487.38911 -381.24888 -366.63645 -344.9983 0 57200 -344.99935 -344.99935 -16.650069 -21.598099 -13.122757 -15.229351 -344.99935 0 57300 -344.99938 -344.99938 -3.1913571 -4.5079412 -3.0977522 -1.9683778 -344.99938 0 57400 -344.99938 -344.99938 -1.6303619 -1.3640517 -0.36916575 -3.1578682 -344.99938 0 57500 -344.99938 -344.99938 -0.0085242667 0.13542841 0.10392075 -0.26492195 -344.99938 0 57600 -344.99938 -344.99938 0.017360579 -0.0012953958 0.016484944 0.036892187 -344.99938 0 57700 -344.99938 -344.99938 -4.487791e-05 -0.00013017356 -7.5555207e-05 7.1095036e-05 -344.99938 0 57800 -344.99938 -344.99938 -1.5663776e-08 1.779976e-06 9.3391555e-07 -2.7608829e-06 -344.99938 0 57900 -344.99938 -344.99938 2.1961899e-08 1.4352481e-08 3.9354304e-08 1.2178914e-08 -344.99938 0 57908 -344.99938 -344.99938 3.484402e-08 2.3754208e-08 4.3720038e-08 3.7057814e-08 -344.99938 0 Loop time of 2.99193 on 1 procs for 772 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -344.998301698 -344.999381938 -344.999381938 Force two-norm initial, final = 0.892339 1.09815e-10 Force max component initial, final = 0.597703 5.36247e-11 Final line search alpha, max atom move = 1 5.36247e-11 Iterations, force evaluations = 772 1544 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.6301 | 2.6301 | 2.6301 | 0.0 | 87.91 Neigh | 0.14638 | 0.14638 | 0.14638 | 0.0 | 4.89 Comm | 0.056544 | 0.056544 | 0.056544 | 0.0 | 1.89 Output | 0.00029731 | 0.00029731 | 0.00029731 | 0.0 | 0.01 Modify | 0.0014806 | 0.0014806 | 0.0014806 | 0.0 | 0.05 Other | | 0.1571 | | | 5.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5878 ave 5878 max 5878 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35878 ave 35878 max 35878 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35878 Ave neighs/atom = 309.293 Neighbor list builds = 127 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 : 57908 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.536 | 4.536 | 4.536 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 57908 -345.04612 -345.04612 -79.592111 499.61817 -432.73455 -305.65995 -345.04612 0 58000 -345.04694 -345.04694 7.1133504 16.409703 -3.7965863 8.7269348 -345.04694 0 58100 -345.04695 -345.04695 0.17667235 -1.1274265 0.4384814 1.2189622 -345.04695 0 58200 -345.04695 -345.04695 -0.99685676 -2.1848274 -1.2503947 0.44465185 -345.04695 0 58300 -345.04695 -345.04695 0.008060596 0.012399788 0.038359627 -0.026577627 -345.04695 0 58400 -345.04695 -345.04695 0.00090422254 0.0010742145 0.0041934242 -0.002554971 -345.04695 0 58437 -345.04695 -345.04695 -0.0016541203 -0.0083712358 -0.006591602 0.010000477 -345.04695 0 Loop time of 2.00857 on 1 procs for 529 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -345.046124128 -345.046952304 -345.046952304 Force two-norm initial, final = 0.899953 1.80772e-05 Force max component initial, final = 0.612649 1.22638e-05 Final line search alpha, max atom move = 1 1.22638e-05 Iterations, force evaluations = 529 1058 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7795 | 1.7795 | 1.7795 | 0.0 | 88.60 Neigh | 0.084476 | 0.084476 | 0.084476 | 0.0 | 4.21 Comm | 0.044492 | 0.044492 | 0.044492 | 0.0 | 2.22 Output | 0.00019789 | 0.00019789 | 0.00019789 | 0.0 | 0.01 Modify | 0.0010269 | 0.0010269 | 0.0010269 | 0.0 | 0.05 Other | | 0.09883 | | | 4.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5878 ave 5878 max 5878 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35878 ave 35878 max 35878 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35878 Ave neighs/atom = 309.293 Neighbor list builds = 72 Dangerous builds = 41 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 58437 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.536 | 4.536 | 4.536 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 58437 -345.07292 -345.07292 -44.876656 498.87544 -463.69149 -169.81392 -345.07292 0 58500 -345.07333 -345.07333 5.7026589 6.7821126 2.3764934 7.9493708 -345.07333 0 58600 -345.07334 -345.07334 0.49527807 -0.35564392 -0.9750005 2.8164786 -345.07334 0 58700 -345.07334 -345.07334 -0.48499517 -2.5098166 -1.6210286 2.6758598 -345.07334 0 58800 -345.07334 -345.07334 0.56078243 1.0229452 0.449758 0.20964414 -345.07334 0 58900 -345.07334 -345.07334 -0.070753816 -0.062039154 0.024916535 -0.17513883 -345.07334 0 59000 -345.07334 -345.07334 -0.0013379635 -0.0010640477 0.0025053514 -0.0054551943 -345.07334 0 59100 -345.07334 -345.07334 0.00087890945 0.0010786217 0.0017661957 -0.0002080891 -345.07334 0 59200 -345.07334 -345.07334 -2.564245e-06 5.3663707e-06 -1.0399766e-05 -2.6593393e-06 -345.07334 0 59239 -345.07334 -345.07334 7.1442777e-09 4.426935e-09 4.9648917e-09 1.2041006e-08 -345.07334 0 Loop time of 2.91427 on 1 procs for 802 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -345.072919295 -345.073342428 -345.073342428 Force two-norm initial, final = 0.863107 2.88742e-11 Force max component initial, final = 0.61169 1.47645e-11 Final line search alpha, max atom move = 1 1.47645e-11 Iterations, force evaluations = 802 1604 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.6504 | 2.6504 | 2.6504 | 0.0 | 90.94 Neigh | 0.051838 | 0.051838 | 0.051838 | 0.0 | 1.78 Comm | 0.054511 | 0.054511 | 0.054511 | 0.0 | 1.87 Output | 0.000319 | 0.000319 | 0.000319 | 0.0 | 0.01 Modify | 0.0015452 | 0.0015452 | 0.0015452 | 0.0 | 0.05 Other | | 0.1557 | | | 5.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5878 ave 5878 max 5878 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35878 ave 35878 max 35878 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35878 Ave neighs/atom = 309.293 Neighbor list builds = 42 Dangerous builds = 25 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 59239 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.536 | 4.536 | 4.536 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 59239 -345.06832 -345.06832 10.311488 472.67395 -474.88358 33.144091 -345.06832 0 59300 -345.06856 -345.06856 -4.1921376 -5.8952914 -6.8959153 0.214794 -345.06856 0 59400 -345.06856 -345.06856 -0.21966275 -1.1156026 -3.3479089 3.8045233 -345.06856 0 59500 -345.06856 -345.06856 -0.079270526 -0.066489588 0.05873918 -0.23006117 -345.06856 0 59600 -345.06856 -345.06856 -0.029865365 -0.023800147 0.063870773 -0.12966672 -345.06856 0 59700 -345.06856 -345.06856 -0.12649378 -0.1942881 -0.13479698 -0.050396261 -345.06856 0 59800 -345.06856 -345.06856 -0.0005956185 0.017570912 0.010374669 -0.029732436 -345.06856 0 59900 -345.06856 -345.06856 0.0018173764 0.0020131811 0.0016517402 0.0017872079 -345.06856 0 60000 -345.06856 -345.06856 -0.00020141361 -0.00024154317 -0.00016855551 -0.00019414215 -345.06856 0 60064 -345.06856 -345.06856 -6.3289394e-09 -3.3042929e-09 -8.4768638e-10 -1.4834839e-08 -345.06856 0 Loop time of 2.93182 on 1 procs for 825 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -345.0683201 -345.068560324 -345.068560324 Force two-norm initial, final = 0.822962 2.75501e-11 Force max component initial, final = 0.582247 1.81887e-11 Final line search alpha, max atom move = 1 1.81887e-11 Iterations, force evaluations = 825 1650 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.6876 | 2.6876 | 2.6876 | 0.0 | 91.67 Neigh | 0.036882 | 0.036882 | 0.036882 | 0.0 | 1.26 Comm | 0.052233 | 0.052233 | 0.052233 | 0.0 | 1.78 Output | 0.00027514 | 0.00027514 | 0.00027514 | 0.0 | 0.01 Modify | 0.0015492 | 0.0015492 | 0.0015492 | 0.0 | 0.05 Other | | 0.1533 | | | 5.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5869 ave 5869 max 5869 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35878 ave 35878 max 35878 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35878 Ave neighs/atom = 309.293 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 : 60064 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.536 | 4.536 | 4.536 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 60064 -345.02433 -345.02433 69.882013 385.22566 -464.55991 288.98029 -345.02433 0 60100 -345.02504 -345.02504 12.021922 41.134138 -1.7775785 -3.2907928 -345.02504 0 60200 -345.02508 -345.02508 -6.0352684 -5.3052463 -6.9225281 -5.8780307 -345.02508 0 60300 -345.02508 -345.02508 -1.5301056 -0.11378238 -2.3791815 -2.097353 -345.02508 0 60400 -345.02508 -345.02508 0.11501485 0.12244908 0.28698104 -0.064385548 -345.02508 0 60491 -345.02508 -345.02508 -0.010609635 -0.00049825414 -0.016755039 -0.014575611 -345.02508 0 Loop time of 1.57177 on 1 procs for 427 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -345.024330252 -345.025080955 -345.025080955 Force two-norm initial, final = 0.827745 6.30869e-05 Force max component initial, final = 0.569595 2.05516e-05 Final line search alpha, max atom move = 1 2.05516e-05 Iterations, force evaluations = 427 854 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3961 | 1.3961 | 1.3961 | 0.0 | 88.82 Neigh | 0.06472 | 0.06472 | 0.06472 | 0.0 | 4.12 Comm | 0.030258 | 0.030258 | 0.030258 | 0.0 | 1.93 Output | 0.00013018 | 0.00013018 | 0.00013018 | 0.0 | 0.01 Modify | 0.00081491 | 0.00081491 | 0.00081491 | 0.0 | 0.05 Other | | 0.07976 | | | 5.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5878 ave 5878 max 5878 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35878 ave 35878 max 35878 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35878 Ave neighs/atom = 309.293 Neighbor list builds = 56 Dangerous builds = 30 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 60491 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.536 | 4.536 | 4.536 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 60491 -344.93742 -344.93742 142.92694 280.24088 -428.75702 577.29697 -344.93742 0 60500 -344.93912 -344.93912 -157.58713 -281.76423 -308.15743 117.16028 -344.93912 0 60600 -344.9397 -344.9397 5.2680006 3.1151049 9.7541128 2.934784 -344.9397 0 60700 -344.93971 -344.93971 -1.5659886 -0.87499729 -3.3056131 -0.51735531 -344.93971 0 60800 -344.93972 -344.93972 0.087756808 -1.0272188 -0.085159074 1.3756483 -344.93972 0 60900 -344.93972 -344.93972 -0.47930108 -0.64723767 -0.49195285 -0.29871272 -344.93972 0 61000 -344.93972 -344.93972 0.027940962 0.011363628 0.019914671 0.052544587 -344.93972 0 61100 -344.93972 -344.93972 -0.0037583294 -0.0031135456 -0.060923278 0.052761836 -344.93972 0 61200 -344.93972 -344.93972 0.0004335069 0.033243262 -0.046765024 0.014822283 -344.93972 0 61207 -344.93972 -344.93972 0.00027471954 0.00021731755 0.00069163499 -8.4793922e-05 -344.93972 0 Loop time of 2.61014 on 1 procs for 716 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -344.937418748 -344.939716381 -344.939716381 Force two-norm initial, final = 0.970074 7.5811e-06 Force max component initial, final = 0.707868 1.8814e-06 Final line search alpha, max atom move = 1 1.8814e-06 Iterations, force evaluations = 716 1432 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3346 | 2.3346 | 2.3346 | 0.0 | 89.44 Neigh | 0.091145 | 0.091145 | 0.091145 | 0.0 | 3.49 Comm | 0.04943 | 0.04943 | 0.04943 | 0.0 | 1.89 Output | 0.00025558 | 0.00025558 | 0.00025558 | 0.0 | 0.01 Modify | 0.0013721 | 0.0013721 | 0.0013721 | 0.0 | 0.05 Other | | 0.1334 | | | 5.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5879 ave 5879 max 5879 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35874 ave 35874 max 35874 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35874 Ave neighs/atom = 309.259 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 : 61207 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.536 | 4.536 | 4.536 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 61207 -344.8103 -344.8103 202.95717 135.93222 -381.96306 854.90235 -344.8103 0 61300 -344.81496 -344.81496 -5.8742149 -4.7020399 -6.7377872 -6.1828175 -344.81496 0 61400 -344.815 -344.815 1.9605144 4.2454662 -5.1378238 6.7739008 -344.815 0 61500 -344.815 -344.815 -0.13143252 -0.019569399 -0.27167236 -0.1030558 -344.815 0 61600 -344.815 -344.815 0.014814325 0.030714293 0.035061304 -0.021332624 -344.815 0 61700 -344.815 -344.815 -9.8140327e-06 -9.0809743e-06 -1.1626021e-05 -8.7351027e-06 -344.815 0 61800 -344.815 -344.815 -1.6821938e-07 3.2598861e-07 -9.2717425e-07 9.6527498e-08 -344.815 0 61827 -344.815 -344.815 4.4085173e-08 2.3708954e-07 3.3635586e-07 -4.4118988e-07 -344.815 0 Loop time of 2.27612 on 1 procs for 620 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -344.810300555 -344.815003632 -344.815003632 Force two-norm initial, final = 1.20211 7.4692e-10 Force max component initial, final = 1.04841 5.40947e-10 Final line search alpha, max atom move = 1 5.40947e-10 Iterations, force evaluations = 620 1240 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0209 | 2.0209 | 2.0209 | 0.0 | 88.79 Neigh | 0.094594 | 0.094594 | 0.094594 | 0.0 | 4.16 Comm | 0.043701 | 0.043701 | 0.043701 | 0.0 | 1.92 Output | 0.0001924 | 0.0001924 | 0.0001924 | 0.0 | 0.01 Modify | 0.0011904 | 0.0011904 | 0.0011904 | 0.0 | 0.05 Other | | 0.1156 | | | 5.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5880 ave 5880 max 5880 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35878 ave 35878 max 35878 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35878 Ave neighs/atom = 309.293 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 : 61827 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.536 | 4.536 | 4.536 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 61827 -344.65092 -344.65092 263.06591 6.6749206 -330.31001 1112.8328 -344.65092 0 61900 -344.65828 -344.65828 -3.4366244 -21.329474 -5.753351 16.772952 -344.65828 0 62000 -344.65848 -344.65848 -2.4938329 -3.31435 0.65232934 -4.819478 -344.65848 0 62100 -344.65849 -344.65849 -2.1579285 -1.2570006 -6.8211516 1.6043666 -344.65849 0 62200 -344.65849 -344.65849 0.91546725 0.84698743 0.93793586 0.96147847 -344.65849 0 62300 -344.65849 -344.65849 0.017418165 -0.033452788 -0.056990656 0.14269794 -344.65849 0 62400 -344.65849 -344.65849 0.0056988179 0.04589245 0.077198375 -0.10599437 -344.65849 0 62500 -344.65849 -344.65849 0.013698934 -0.018260825 -0.012652982 0.07201061 -344.65849 0 62600 -344.65849 -344.65849 -0.033452242 -0.016603135 -0.0050099069 -0.078743684 -344.65849 0 62700 -344.65849 -344.65849 -0.0004696803 -0.0017743741 -0.005270124 0.0056354571 -344.65849 0 62800 -344.65849 -344.65849 -0.00038901215 0.0014464261 -0.0002304148 -0.0023830477 -344.65849 0 62900 -344.65849 -344.65849 -7.5544233e-06 -4.297389e-05 -6.9610465e-05 8.9921086e-05 -344.65849 0 63000 -344.65849 -344.65849 1.4037284e-07 -1.3885181e-07 3.6605825e-07 1.9391207e-07 -344.65849 0 63010 -344.65849 -344.65849 -5.7244777e-08 2.0483625e-07 -2.0518097e-07 -1.7138961e-07 -344.65849 0 Loop time of 4.40918 on 1 procs for 1183 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -344.650923291 -344.658492671 -344.658492671 Force two-norm initial, final = 1.47929 4.24679e-10 Force max component initial, final = 1.36499 2.51782e-10 Final line search alpha, max atom move = 1 2.51782e-10 Iterations, force evaluations = 1183 2366 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.9043 | 3.9043 | 3.9043 | 0.0 | 88.55 Neigh | 0.19632 | 0.19632 | 0.19632 | 0.0 | 4.45 Comm | 0.08471 | 0.08471 | 0.08471 | 0.0 | 1.92 Output | 0.00043082 | 0.00043082 | 0.00043082 | 0.0 | 0.01 Modify | 0.0022602 | 0.0022602 | 0.0022602 | 0.0 | 0.05 Other | | 0.2211 | | | 5.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5881 ave 5881 max 5881 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35866 ave 35866 max 35866 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35866 Ave neighs/atom = 309.19 Neighbor list builds = 170 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 : 63010 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.536 | 4.536 | 4.536 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 63010 -344.47096 -344.47096 299.36626 -113.69392 -274.71515 1286.5078 -344.47096 0 63100 -344.48061 -344.48061 5.9110098 8.9845289 17.051468 -8.3029669 -344.48061 0 63200 -344.4807 -344.4807 7.7678556 9.3650931 9.7784703 4.1600035 -344.4807 0 63300 -344.48071 -344.48071 4.2292273 0.90902219 -0.85786701 12.636527 -344.48071 0 63400 -344.48071 -344.48071 -0.10299225 -0.041086923 -0.57537253 0.30748272 -344.48071 0 63500 -344.48071 -344.48071 -0.21368527 -0.064554913 -0.50315447 -0.073346411 -344.48071 0 63600 -344.48071 -344.48071 0.0050455315 0.01240419 0.025681217 -0.022948812 -344.48071 0 63700 -344.48071 -344.48071 -0.0093653404 -0.011186582 -0.011853619 -0.0050558206 -344.48071 0 63800 -344.48071 -344.48071 -5.0113723e-08 5.8308434e-07 -5.5875307e-07 -1.7467244e-07 -344.48071 0 63900 -344.48071 -344.48071 -1.2047705e-07 -7.3707894e-08 -1.7376615e-07 -1.1395712e-07 -344.48071 0 64000 -344.48071 -344.48071 -5.2067363e-09 -7.5670923e-09 1.3869989e-09 -9.4401156e-09 -344.48071 0 64092 -344.48071 -344.48071 4.5505827e-10 -4.4825549e-10 2.2384632e-09 -4.2503288e-10 -344.48071 0 Loop time of 4.41983 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 = -344.470955451 -344.480713922 -344.480713922 Force two-norm initial, final = 1.6847 4.46789e-12 Force max component initial, final = 1.57847 2.74757e-12 Final line search alpha, max atom move = 1 2.74757e-12 Iterations, force evaluations = 1082 2164 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.7051 | 3.7051 | 3.7051 | 0.0 | 83.83 Neigh | 0.41381 | 0.41381 | 0.41381 | 0.0 | 9.36 Comm | 0.092294 | 0.092294 | 0.092294 | 0.0 | 2.09 Output | 0.00037622 | 0.00037622 | 0.00037622 | 0.0 | 0.01 Modify | 0.0025523 | 0.0025523 | 0.0025523 | 0.0 | 0.06 Other | | 0.2057 | | | 4.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5882 ave 5882 max 5882 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35858 ave 35858 max 35858 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35858 Ave neighs/atom = 309.121 Neighbor list builds = 334 Dangerous builds = 215 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 64092 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.536 | 4.536 | 4.536 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 64092 -344.28146 -344.28146 330.43689 -199.01569 -222.11698 1412.4433 -344.28146 0 64100 -344.2901 -344.2901 257.45882 40.886104 434.85053 296.63982 -344.2901 0 64200 -344.29258 -344.29258 29.251036 18.568538 66.291934 2.8926347 -344.29258 0 64300 -344.29261 -344.29261 -2.9592398 -6.0956856 -5.0323953 2.2503615 -344.29261 0 64400 -344.29261 -344.29261 -0.63264088 -0.93834986 -4.4132547 3.4536819 -344.29261 0 64500 -344.29261 -344.29261 0.020270542 -0.041388088 0.05327559 0.048924124 -344.29261 0 64600 -344.29261 -344.29261 -0.046401835 -0.041932546 -0.15963416 0.0623612 -344.29261 0 64700 -344.29261 -344.29261 -0.026720682 -0.018918858 -0.024083965 -0.037159224 -344.29261 0 64800 -344.29261 -344.29261 8.8110637e-05 0.010084491 -0.007753483 -0.0020666764 -344.29261 0 64850 -344.29261 -344.29261 6.6661273e-05 -0.0017265217 0.002394891 -0.00046838553 -344.29261 0 Loop time of 2.80911 on 1 procs for 758 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -344.281456317 -344.292611055 -344.292611055 Force two-norm initial, final = 1.83994 3.69284e-06 Force max component initial, final = 1.73355 2.94049e-06 Final line search alpha, max atom move = 1 2.94049e-06 Iterations, force evaluations = 758 1516 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4677 | 2.4677 | 2.4677 | 0.0 | 87.85 Neigh | 0.14296 | 0.14296 | 0.14296 | 0.0 | 5.09 Comm | 0.055328 | 0.055328 | 0.055328 | 0.0 | 1.97 Output | 0.00024819 | 0.00024819 | 0.00024819 | 0.0 | 0.01 Modify | 0.0014369 | 0.0014369 | 0.0014369 | 0.0 | 0.05 Other | | 0.1414 | | | 5.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5890 ave 5890 max 5890 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35814 ave 35814 max 35814 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35814 Ave neighs/atom = 308.741 Neighbor list builds = 124 Dangerous builds = 80 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 64850 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.536 | 4.536 | 4.536 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 64850 -344.09265 -344.09265 329.04212 -271.40191 -175.66805 1434.1963 -344.09265 0 64900 -344.10341 -344.10341 16.921355 22.217031 14.94224 13.604795 -344.10341 0 65000 -344.10391 -344.10391 -1.1090143 1.0623756 1.7636947 -6.1531133 -344.10391 0 65100 -344.10392 -344.10392 5.7802198 4.5060696 6.9529476 5.8816422 -344.10392 0 65200 -344.10392 -344.10392 -0.00028594986 0.11116119 0.20045017 -0.3124692 -344.10392 0 65300 -344.10392 -344.10392 -0.1916441 -0.29326047 -0.40669099 0.12501916 -344.10392 0 65400 -344.10392 -344.10392 -0.16890428 -0.37697691 -0.24454624 0.1148103 -344.10392 0 65500 -344.10392 -344.10392 -0.17115216 -0.29180368 -0.29771686 0.076064048 -344.10392 0 65600 -344.10392 -344.10392 0.15875919 0.07925977 0.006715725 0.39030208 -344.10392 0 65700 -344.10392 -344.10392 0.0052565002 -0.0016350021 0.002530215 0.014874288 -344.10392 0 65800 -344.10392 -344.10392 0.00015710599 0.00017506651 0.00040495931 -0.00010870785 -344.10392 0 65900 -344.10392 -344.10392 -1.2052402e-05 -5.6943672e-05 0.00016149287 -0.0001407064 -344.10392 0 66000 -344.10392 -344.10392 2.1594173e-08 5.7357369e-08 -2.5286413e-08 3.2711563e-08 -344.10392 0 66080 -344.10392 -344.10392 -8.1966955e-09 -7.3079636e-10 -6.0865913e-09 -1.7772699e-08 -344.10392 0 Loop time of 4.46016 on 1 procs for 1230 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -344.092652311 -344.103917898 -344.103917898 Force two-norm initial, final = 1.87344 2.50963e-11 Force max component initial, final = 1.76089 2.18169e-11 Final line search alpha, max atom move = 1 2.18169e-11 Iterations, force evaluations = 1230 2460 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.0022 | 4.0022 | 4.0022 | 0.0 | 89.73 Neigh | 0.14262 | 0.14262 | 0.14262 | 0.0 | 3.20 Comm | 0.083748 | 0.083748 | 0.083748 | 0.0 | 1.88 Output | 0.00033402 | 0.00033402 | 0.00033402 | 0.0 | 0.01 Modify | 0.0023184 | 0.0023184 | 0.0023184 | 0.0 | 0.05 Other | | 0.2289 | | | 5.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5890 ave 5890 max 5890 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35774 ave 35774 max 35774 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35774 Ave neighs/atom = 308.397 Neighbor list builds = 124 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 : 66080 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.536 | 4.536 | 4.536 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 66080 -343.91233 -343.91233 323.19333 -303.30496 -130.4914 1403.3763 -343.91233 0 66100 -343.92142 -343.92142 -34.737962 -56.019531 -125.85311 77.65875 -343.92142 0 66200 -343.92279 -343.92279 2.252298 -0.28478086 2.5235337 4.5181412 -343.92279 0 66300 -343.92284 -343.92284 0.63106483 1.5525952 0.4132335 -0.072634175 -343.92284 0 66400 -343.92284 -343.92284 -0.29105544 -0.75850549 -0.021170048 -0.093490782 -343.92284 0 66500 -343.92284 -343.92284 0.0066812725 -0.03262523 0.29303574 -0.24036669 -343.92284 0 66600 -343.92284 -343.92284 0.0022365006 0.013385021 0.016811652 -0.023487171 -343.92284 0 66700 -343.92284 -343.92284 0.011505076 0.015681256 0.021977507 -0.0031435353 -343.92284 0 66800 -343.92284 -343.92284 -0.00036147929 -0.0014234144 -0.0014336555 0.001772632 -343.92284 0 66900 -343.92284 -343.92284 2.0794683e-07 7.3375494e-07 8.9023954e-07 -1.000154e-06 -343.92284 0 67000 -343.92284 -343.92284 -3.3869795e-08 -1.5939391e-08 -5.264364e-08 -3.3026356e-08 -343.92284 0 67076 -343.92284 -343.92284 3.610722e-08 5.2528379e-08 4.6831087e-08 8.9621932e-09 -343.92284 0 Loop time of 3.59946 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 = -343.912325366 -343.922837916 -343.922837916 Force two-norm initial, final = 1.83586 8.84475e-11 Force max component initial, final = 1.7237 6.45567e-11 Final line search alpha, max atom move = 1 6.45567e-11 Iterations, force evaluations = 996 1992 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.2431 | 3.2431 | 3.2431 | 0.0 | 90.10 Neigh | 0.10168 | 0.10168 | 0.10168 | 0.0 | 2.82 Comm | 0.066989 | 0.066989 | 0.066989 | 0.0 | 1.86 Output | 0.00029874 | 0.00029874 | 0.00029874 | 0.0 | 0.01 Modify | 0.0018783 | 0.0018783 | 0.0018783 | 0.0 | 0.05 Other | | 0.1855 | | | 5.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5890 ave 5890 max 5890 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35742 ave 35742 max 35742 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35742 Ave neighs/atom = 308.121 Neighbor list builds = 88 Dangerous builds = 51 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 67076 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.536 | 4.536 | 4.536 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 67076 -343.74652 -343.74652 296.58067 -325.85085 -99.045118 1314.638 -343.74652 0 67100 -343.75476 -343.75476 0.56842053 89.658733 -86.172162 -1.7813099 -343.75476 0 67200 -343.75552 -343.75552 -0.96545014 -9.4832084 8.3830516 -1.7961937 -343.75552 0 67300 -343.75555 -343.75555 -0.15330602 0.25020886 -0.74775475 0.037627843 -343.75555 0 67400 -343.75555 -343.75555 0.41561697 1.2920467 0.36098689 -0.40618271 -343.75555 0 67500 -343.75555 -343.75555 -0.41092669 -0.31229278 -0.51413146 -0.40635585 -343.75555 0 67600 -343.75555 -343.75555 0.001766368 -0.0055264092 0.026283031 -0.015457518 -343.75555 0 67700 -343.75555 -343.75555 0.00042241622 0.00064692215 7.6522826e-05 0.00054380368 -343.75555 0 67709 -343.75555 -343.75555 8.311041e-05 0.00039126111 -1.3244061e-05 -0.00012868582 -343.75555 0 Loop time of 2.35697 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 = -343.746523497 -343.755546969 -343.755546969 Force two-norm initial, final = 1.72789 5.10846e-07 Force max component initial, final = 1.61534 4.81026e-07 Final line search alpha, max atom move = 1 4.81026e-07 Iterations, force evaluations = 633 1266 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0649 | 2.0649 | 2.0649 | 0.0 | 87.61 Neigh | 0.1256 | 0.1256 | 0.1256 | 0.0 | 5.33 Comm | 0.0468 | 0.0468 | 0.0468 | 0.0 | 1.99 Output | 0.00021696 | 0.00021696 | 0.00021696 | 0.0 | 0.01 Modify | 0.0012076 | 0.0012076 | 0.0012076 | 0.0 | 0.05 Other | | 0.1182 | | | 5.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5890 ave 5890 max 5890 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35734 ave 35734 max 35734 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35734 Ave neighs/atom = 308.052 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 : 67709 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.536 | 4.536 | 4.536 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 67709 -343.59943 -343.59943 266.79612 -319.42811 -68.584861 1188.4013 -343.59943 0 67800 -343.60659 -343.60659 -24.328384 70.643428 -76.789269 -66.839312 -343.60659 0 67900 -343.60665 -343.60665 -1.8473627 -10.392308 2.6056354 2.2445842 -343.60665 0 68000 -343.60666 -343.60666 -1.1867564 0.21127916 -1.7747004 -1.9968479 -343.60666 0 68100 -343.60666 -343.60666 -0.14284404 0.20786292 -0.37155467 -0.26484037 -343.60666 0 68200 -343.60666 -343.60666 -0.15222911 -0.48257385 -0.38077076 0.40665728 -343.60666 0 68300 -343.60666 -343.60666 0.0026831324 -0.012108154 -0.066919432 0.087076983 -343.60666 0 68400 -343.60666 -343.60666 0.00034800513 -0.00037325133 0.00052453657 0.00089273015 -343.60666 0 68500 -343.60666 -343.60666 5.6058099e-07 -3.2707323e-07 3.1951005e-06 -1.1862843e-06 -343.60666 0 68600 -343.60666 -343.60666 7.4327552e-09 2.1898705e-08 3.3846805e-08 -3.3447245e-08 -343.60666 0 68644 -343.60666 -343.60666 1.0548212e-07 1.778196e-07 7.0736642e-08 6.789013e-08 -343.60666 0 Loop time of 3.44781 on 1 procs for 935 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.599425493 -343.606660311 -343.606660311 Force two-norm initial, final = 1.56689 2.50011e-10 Force max component initial, final = 1.46077 2.18686e-10 Final line search alpha, max atom move = 1 2.18686e-10 Iterations, force evaluations = 935 1870 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.0509 | 3.0509 | 3.0509 | 0.0 | 88.49 Neigh | 0.15421 | 0.15421 | 0.15421 | 0.0 | 4.47 Comm | 0.066535 | 0.066535 | 0.066535 | 0.0 | 1.93 Output | 0.00030923 | 0.00030923 | 0.00030923 | 0.0 | 0.01 Modify | 0.0017822 | 0.0017822 | 0.0017822 | 0.0 | 0.05 Other | | 0.1741 | | | 5.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5881 ave 5881 max 5881 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35743 ave 35743 max 35743 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35743 Ave neighs/atom = 308.129 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 : 68644 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.536 | 4.536 | 4.536 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 68644 -343.47364 -343.47364 237.45532 -270.76245 -47.212434 1030.3408 -343.47364 0 68700 -343.47888 -343.47888 4.5837497 -0.88848591 4.9422829 9.6974521 -343.47888 0 68800 -343.47901 -343.47901 -1.9738501 -1.478761 -2.0480517 -2.3947376 -343.47901 0 68900 -343.47902 -343.47902 0.031394701 -1.0195674 0.92006985 0.19368161 -343.47902 0 69000 -343.47902 -343.47902 -0.069710583 0.13724853 0.35211224 -0.69849252 -343.47902 0 69100 -343.47902 -343.47902 0.0022777479 0.0095612559 -0.014618374 0.011890362 -343.47902 0 69200 -343.47902 -343.47902 0.00034605229 0.00079651349 0.00053041573 -0.00028877235 -343.47902 0 69300 -343.47902 -343.47902 0.00021845281 0.00015205254 0.00060387165 -0.00010056577 -343.47902 0 69400 -343.47902 -343.47902 1.0857691e-08 1.661686e-07 2.1259491e-07 -3.4619044e-07 -343.47902 0 69500 -343.47902 -343.47902 -1.2336167e-08 -7.933799e-09 -2.8000089e-08 -1.0746138e-09 -343.47902 0 69506 -343.47902 -343.47902 -2.214421e-09 -2.2578028e-09 -2.1512387e-09 -2.2342214e-09 -343.47902 0 Loop time of 3.11871 on 1 procs for 862 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.473641222 -343.479017767 -343.479017767 Force two-norm initial, final = 1.35545 7.08768e-12 Force max component initial, final = 1.26691 2.77744e-12 Final line search alpha, max atom move = 1 2.77744e-12 Iterations, force evaluations = 862 1724 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.8115 | 2.8115 | 2.8115 | 0.0 | 90.15 Neigh | 0.087378 | 0.087378 | 0.087378 | 0.0 | 2.80 Comm | 0.057698 | 0.057698 | 0.057698 | 0.0 | 1.85 Output | 0.00030398 | 0.00030398 | 0.00030398 | 0.0 | 0.01 Modify | 0.0016119 | 0.0016119 | 0.0016119 | 0.0 | 0.05 Other | | 0.1603 | | | 5.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5879 ave 5879 max 5879 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35734 ave 35734 max 35734 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35734 Ave neighs/atom = 308.052 Neighbor list builds = 76 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 : 69506 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.536 | 4.536 | 4.536 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 69506 -343.37091 -343.37091 199.49231 -221.85571 -29.738143 850.07079 -343.37091 0 69600 -343.37452 -343.37452 10.328224 19.97373 1.0633542 9.947589 -343.37452 0 69700 -343.37455 -343.37455 -0.73708629 -0.91220202 -0.6380153 -0.66104156 -343.37455 0 69800 -343.37455 -343.37455 2.1934209 2.3136047 2.2238808 2.0427773 -343.37455 0 69900 -343.37455 -343.37455 -0.029172455 -0.10615159 -0.23093713 0.24957135 -343.37455 0 69999 -343.37455 -343.37455 0.0052092092 -0.016492547 -0.0092610018 0.041381176 -343.37455 0 Loop time of 1.8442 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 = -343.370910619 -343.374548489 -343.374548489 Force two-norm initial, final = 1.11713 8.2201e-05 Force max component initial, final = 1.04557 5.08959e-05 Final line search alpha, max atom move = 1 5.08959e-05 Iterations, force evaluations = 493 986 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6085 | 1.6085 | 1.6085 | 0.0 | 87.22 Neigh | 0.10611 | 0.10611 | 0.10611 | 0.0 | 5.75 Comm | 0.036738 | 0.036738 | 0.036738 | 0.0 | 1.99 Output | 0.0001328 | 0.0001328 | 0.0001328 | 0.0 | 0.01 Modify | 0.00092173 | 0.00092173 | 0.00092173 | 0.0 | 0.05 Other | | 0.09177 | | | 4.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5878 ave 5878 max 5878 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35742 ave 35742 max 35742 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35742 Ave neighs/atom = 308.121 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 : 69999 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.536 | 4.536 | 4.536 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 69999 -343.29217 -343.29217 152.69658 -177.89662 -21.849474 657.83585 -343.29217 0 70000 -343.29233 -343.29233 -106.18604 -122.08461 -78.378465 -118.09503 -343.29233 0 70100 -343.29432 -343.29432 -8.6952912 -12.095622 -13.572842 -0.4174102 -343.29432 0 70200 -343.29433 -343.29433 0.42659237 2.5113041 -0.56977184 -0.66175514 -343.29433 0 70300 -343.29433 -343.29433 -0.73860531 -0.94731071 -0.75113849 -0.51736674 -343.29433 0 70400 -343.29433 -343.29433 -0.42384235 -0.313196 -0.54988609 -0.40844497 -343.29433 0 70500 -343.29433 -343.29433 -0.036987622 0.082030824 -0.013563503 -0.17943019 -343.29433 0 70600 -343.29433 -343.29433 -0.028658242 -0.11760406 -0.03011988 0.06174921 -343.29433 0 70700 -343.29433 -343.29433 -0.012149026 0.022246253 0.0079995994 -0.066692929 -343.29433 0 70800 -343.29433 -343.29433 0.048931809 -0.018987866 0.121324 0.044459297 -343.29433 0 70860 -343.29433 -343.29433 0.043808092 0.029242425 0.060028919 0.042152931 -343.29433 0 Loop time of 3.09179 on 1 procs for 861 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.292167081 -343.294329349 -343.294329349 Force two-norm initial, final = 0.865942 0.000125814 Force max component initial, final = 0.809342 7.38661e-05 Final line search alpha, max atom move = 1 7.38661e-05 Iterations, force evaluations = 861 1722 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.8073 | 2.8073 | 2.8073 | 0.0 | 90.80 Neigh | 0.066574 | 0.066574 | 0.066574 | 0.0 | 2.15 Comm | 0.056328 | 0.056328 | 0.056328 | 0.0 | 1.82 Output | 0.00029278 | 0.00029278 | 0.00029278 | 0.0 | 0.01 Modify | 0.0016241 | 0.0016241 | 0.0016241 | 0.0 | 0.05 Other | | 0.1597 | | | 5.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5878 ave 5878 max 5878 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35766 ave 35766 max 35766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35766 Ave neighs/atom = 308.328 Neighbor list builds = 58 Dangerous builds = 36 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 70860 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.536 | 4.536 | 4.536 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 70860 -343.2381 -343.2381 99.841557 -123.25498 -12.493185 435.27283 -343.2381 0 70900 -343.23907 -343.23907 -1.9254362 -2.1625999 7.0478083 -10.661517 -343.23907 0 71000 -343.23911 -343.23911 3.066229 -1.0470787 1.8176207 8.4281449 -343.23911 0 71100 -343.23912 -343.23912 0.079694475 -1.8436567 0.033352437 2.0493877 -343.23912 0 71200 -343.23912 -343.23912 0.13416435 0.34506591 0.45405748 -0.39663035 -343.23912 0 71300 -343.23912 -343.23912 -0.30111219 -0.37585354 -0.58687392 0.059390885 -343.23912 0 71400 -343.23912 -343.23912 -0.13290852 -0.15877368 -0.042678497 -0.19727338 -343.23912 0 71500 -343.23912 -343.23912 -0.090477794 -0.14437266 -0.056781921 -0.070278801 -343.23912 0 71600 -343.23912 -343.23912 -0.012606414 -0.016108103 0.00052330338 -0.022234442 -343.23912 0 71700 -343.23912 -343.23912 -0.042879047 -0.06612737 -0.027758729 -0.034751041 -343.23912 0 71800 -343.23912 -343.23912 0.00019820276 0.00045144322 6.1452984e-05 8.1712081e-05 -343.23912 0 71827 -343.23912 -343.23912 0.00019493841 4.6346014e-05 0.00059729593 -5.8826729e-05 -343.23912 0 Loop time of 3.46183 on 1 procs for 967 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.238101104 -343.239116233 -343.239116233 Force two-norm initial, final = 0.576061 7.46254e-07 Force max component initial, final = 0.535631 7.35089e-07 Final line search alpha, max atom move = 1 7.35089e-07 Iterations, force evaluations = 967 1934 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.1526 | 3.1526 | 3.1526 | 0.0 | 91.07 Neigh | 0.064486 | 0.064486 | 0.064486 | 0.0 | 1.86 Comm | 0.062888 | 0.062888 | 0.062888 | 0.0 | 1.82 Output | 0.00033998 | 0.00033998 | 0.00033998 | 0.0 | 0.01 Modify | 0.0018444 | 0.0018444 | 0.0018444 | 0.0 | 0.05 Other | | 0.1797 | | | 5.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5878 ave 5878 max 5878 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35790 ave 35790 max 35790 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35790 Ave neighs/atom = 308.534 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 : 71827 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 71827 -343.20904 -343.20904 56.792896 -65.555576 -6.1527342 242.087 -343.20904 0 71900 -343.20935 -343.20935 -2.737357 -6.3882997 0.49312654 -2.3168978 -343.20935 0 72000 -343.20936 -343.20936 0.14349487 -0.93375346 0.89777529 0.46646278 -343.20936 0 72100 -343.20936 -343.20936 0.89120223 0.92867068 1.1278429 0.61709313 -343.20936 0 72200 -343.20936 -343.20936 0.0056137227 -0.098759043 0.46844302 -0.35284281 -343.20936 0 72300 -343.20936 -343.20936 0.13283542 0.31426673 0.19087673 -0.10663719 -343.20936 0 72362 -343.20936 -343.20936 -0.062102967 -0.023445854 -0.060471909 -0.10239114 -343.20936 0 Loop time of 1.91458 on 1 procs for 535 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.209043833 -343.209360093 -343.209360093 Force two-norm initial, final = 0.319298 0.000156265 Force max component initial, final = 0.297945 0.000126015 Final line search alpha, max atom move = 1 0.000126015 Iterations, force evaluations = 535 1070 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7453 | 1.7453 | 1.7453 | 0.0 | 91.16 Neigh | 0.034415 | 0.034415 | 0.034415 | 0.0 | 1.80 Comm | 0.034478 | 0.034478 | 0.034478 | 0.0 | 1.80 Output | 0.00015974 | 0.00015974 | 0.00015974 | 0.0 | 0.01 Modify | 0.001019 | 0.001019 | 0.001019 | 0.0 | 0.05 Other | | 0.09926 | | | 5.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5877 ave 5877 max 5877 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35782 ave 35782 max 35782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35782 Ave neighs/atom = 308.466 Neighbor list builds = 30 Dangerous builds = 17 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 72362 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 72362 -343.20496 -343.20496 5.8794566 -15.286636 2.1277792 30.797226 -343.20496 0 72400 -343.20498 -343.20498 -2.2872441 -3.7671672 -3.4125797 0.31801457 -343.20498 0 72500 -343.20498 -343.20498 -1.0087685 -1.0941928 -1.6176184 -0.3144944 -343.20498 0 72600 -343.20498 -343.20498 0.11892552 0.15628706 -0.069702642 0.27019215 -343.20498 0 72700 -343.20498 -343.20498 0.029897242 -0.0015865583 0.089024089 0.002254195 -343.20498 0 72800 -343.20498 -343.20498 -0.0001962124 0.015890683 -0.048177214 0.031697893 -343.20498 0 72854 -343.20498 -343.20498 0.010282915 0.014381847 0.0085859885 0.0078809092 -343.20498 0 Loop time of 1.73129 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 = -343.204961936 -343.204978031 -343.204978031 Force two-norm initial, final = 0.0470893 2.30983e-05 Force max component initial, final = 0.0379062 1.77019e-05 Final line search alpha, max atom move = 1 1.77019e-05 Iterations, force evaluations = 492 984 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6048 | 1.6048 | 1.6048 | 0.0 | 92.69 Neigh | 0.0045381 | 0.0045381 | 0.0045381 | 0.0 | 0.26 Comm | 0.029862 | 0.029862 | 0.029862 | 0.0 | 1.72 Output | 0.0001502 | 0.0001502 | 0.0001502 | 0.0 | 0.01 Modify | 0.00092626 | 0.00092626 | 0.00092626 | 0.0 | 0.05 Other | | 0.09104 | | | 5.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5877 ave 5877 max 5877 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35778 ave 35778 max 35778 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35778 Ave neighs/atom = 308.431 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 : 72854 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 72854 -343.22591 -343.22591 -27.438064 52.293598 11.366939 -145.97473 -343.22591 0 72900 -343.22604 -343.22604 -3.6786029 -17.432847 15.259566 -8.862527 -343.22604 0 73000 -343.22605 -343.22605 -4.0515495 -4.3597596 -5.8429571 -1.9519318 -343.22605 0 73100 -343.22605 -343.22605 -0.47158375 -1.0307789 1.3415171 -1.7254895 -343.22605 0 73200 -343.22605 -343.22605 -0.029474847 0.13211989 1.0071046 -1.2276491 -343.22605 0 73300 -343.22605 -343.22605 0.011899239 -0.086834829 0.024026475 0.098506071 -343.22605 0 73400 -343.22605 -343.22605 -0.017549049 0.001302618 0.011769417 -0.065719183 -343.22605 0 73500 -343.22605 -343.22605 0.017035045 0.077732625 0.025055996 -0.051683487 -343.22605 0 73600 -343.22605 -343.22605 0.0083280433 -0.0037443438 0.022667713 0.0060607609 -343.22605 0 73700 -343.22605 -343.22605 7.4693715e-05 6.9531106e-05 -0.00011320384 0.00026775388 -343.22605 0 73784 -343.22605 -343.22605 1.3132839e-06 1.4902214e-06 1.2821477e-06 1.1674827e-06 -343.22605 0 Loop time of 3.31736 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 = -343.225905824 -343.226054154 -343.226054154 Force two-norm initial, final = 0.19953 4.48408e-09 Force max component initial, final = 0.179672 1.8341e-09 Final line search alpha, max atom move = 1 1.8341e-09 Iterations, force evaluations = 930 1860 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.0281 | 3.0281 | 3.0281 | 0.0 | 91.28 Neigh | 0.054856 | 0.054856 | 0.054856 | 0.0 | 1.65 Comm | 0.059696 | 0.059696 | 0.059696 | 0.0 | 1.80 Output | 0.00028777 | 0.00028777 | 0.00028777 | 0.0 | 0.01 Modify | 0.0017631 | 0.0017631 | 0.0017631 | 0.0 | 0.05 Other | | 0.1727 | | | 5.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5869 ave 5869 max 5869 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35778 ave 35778 max 35778 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35778 Ave neighs/atom = 308.431 Neighbor list builds = 48 Dangerous builds = 27 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 73784 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 73784 -343.27175 -343.27175 -74.653786 104.90258 15.936128 -344.80006 -343.27175 0 73800 -343.27234 -343.27234 -34.46683 -103.08623 31.462479 -31.776737 -343.27234 0 73900 -343.27245 -343.27245 0.73702686 -0.10083373 1.0986657 1.2132486 -343.27245 0 74000 -343.27245 -343.27245 1.0327603 -1.6011806 -2.3826054 7.0820669 -343.27245 0 74100 -343.27245 -343.27245 2.2485671 2.205505 1.6451953 2.8950011 -343.27245 0 74200 -343.27245 -343.27245 0.18355603 0.094851888 0.1507652 0.305051 -343.27245 0 74300 -343.27245 -343.27245 0.047709553 0.033269443 -0.016255452 0.12611467 -343.27245 0 74400 -343.27245 -343.27245 0.012306387 0.030608867 0.010371491 -0.0040611968 -343.27245 0 74414 -343.27245 -343.27245 -4.5195197e-06 -0.026178553 0.021783613 0.0043813816 -343.27245 0 Loop time of 2.34469 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 = -343.27175014 -343.272452806 -343.272452806 Force two-norm initial, final = 0.45999 5.71838e-05 Force max component initial, final = 0.424374 3.22151e-05 Final line search alpha, max atom move = 1 3.22151e-05 Iterations, force evaluations = 630 1260 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0537 | 2.0537 | 2.0537 | 0.0 | 87.59 Neigh | 0.12615 | 0.12615 | 0.12615 | 0.0 | 5.38 Comm | 0.046411 | 0.046411 | 0.046411 | 0.0 | 1.98 Output | 0.00021124 | 0.00021124 | 0.00021124 | 0.0 | 0.01 Modify | 0.0011837 | 0.0011837 | 0.0011837 | 0.0 | 0.05 Other | | 0.1171 | | | 4.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5861 ave 5861 max 5861 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35766 ave 35766 max 35766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35766 Ave neighs/atom = 308.328 Neighbor list builds = 110 Dangerous builds = 65 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 74414 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 74414 -343.34235 -343.34235 -124.87549 157.62078 18.208616 -550.45586 -343.34235 0 74500 -343.34398 -343.34398 -7.8963691 -12.309507 -1.5307236 -9.8488764 -343.34398 0 74600 -343.344 -343.344 -0.16640092 -1.7905998 -0.80652388 2.0979209 -343.344 0 74700 -343.344 -343.344 1.3777755 0.71294261 0.7906642 2.6297196 -343.344 0 74800 -343.34401 -343.34401 -0.10315756 0.10710364 -0.18894721 -0.2276291 -343.34401 0 74900 -343.34401 -343.34401 0.64772763 1.0873578 0.10967905 0.74614608 -343.34401 0 75000 -343.34401 -343.34401 0.018543707 -0.1426548 0.067180709 0.13110521 -343.34401 0 75100 -343.34401 -343.34401 -0.026398262 -0.058772259 0.002709383 -0.023131911 -343.34401 0 75157 -343.34401 -343.34401 -0.018990819 0.00488383 0.0056894738 -0.06754576 -343.34401 0 Loop time of 2.72473 on 1 procs for 743 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.342351676 -343.344005162 -343.344005162 Force two-norm initial, final = 0.728307 8.4211e-05 Force max component initial, final = 0.677413 8.31271e-05 Final line search alpha, max atom move = 1 8.31271e-05 Iterations, force evaluations = 743 1486 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4217 | 2.4217 | 2.4217 | 0.0 | 88.88 Neigh | 0.11079 | 0.11079 | 0.11079 | 0.0 | 4.07 Comm | 0.052379 | 0.052379 | 0.052379 | 0.0 | 1.92 Output | 0.00023675 | 0.00023675 | 0.00023675 | 0.0 | 0.01 Modify | 0.0013859 | 0.0013859 | 0.0013859 | 0.0 | 0.05 Other | | 0.1382 | | | 5.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5871 ave 5871 max 5871 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35763 ave 35763 max 35763 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35763 Ave neighs/atom = 308.302 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 : 75157 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 75157 -343.43727 -343.43727 -166.68798 205.13503 26.921127 -732.12009 -343.43727 0 75200 -343.44005 -343.44005 -19.011798 20.325045 -11.615229 -65.74521 -343.44005 0 75300 -343.44023 -343.44023 -0.26131669 -1.7999217 1.4049679 -0.38899628 -343.44023 0 75400 -343.44023 -343.44023 1.195674 1.256604 -0.069744171 2.4001621 -343.44023 0 75500 -343.44023 -343.44023 -0.34533726 -0.23556526 -0.61054391 -0.1899026 -343.44023 0 75600 -343.44023 -343.44023 0.0053361245 0.12633757 0.067043863 -0.17737306 -343.44023 0 75700 -343.44023 -343.44023 0.21000821 0.098453187 0.064642007 0.46692944 -343.44023 0 75800 -343.44023 -343.44023 0.1059973 0.17849612 0.17640183 -0.036906047 -343.44023 0 75900 -343.44023 -343.44023 0.020935752 -0.014331619 0.011696997 0.065441879 -343.44023 0 76000 -343.44023 -343.44023 0.0016837191 0.0023033062 0.0014818118 0.0012660394 -343.44023 0 76005 -343.44023 -343.44023 -0.0035109204 -0.0076357644 -0.0014547088 -0.001442288 -343.44023 0 Loop time of 3.13544 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 = -343.437272747 -343.440234594 -343.440234594 Force two-norm initial, final = 0.966937 1.02521e-05 Force max component initial, final = 0.900816 9.39197e-06 Final line search alpha, max atom move = 1 9.39197e-06 Iterations, force evaluations = 848 1696 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.7607 | 2.7607 | 2.7607 | 0.0 | 88.05 Neigh | 0.15324 | 0.15324 | 0.15324 | 0.0 | 4.89 Comm | 0.061718 | 0.061718 | 0.061718 | 0.0 | 1.97 Output | 0.00028276 | 0.00028276 | 0.00028276 | 0.0 | 0.01 Modify | 0.0015764 | 0.0015764 | 0.0015764 | 0.0 | 0.05 Other | | 0.1579 | | | 5.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5872 ave 5872 max 5872 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35760 ave 35760 max 35760 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35760 Ave neighs/atom = 308.276 Neighbor list builds = 134 Dangerous builds = 82 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 76005 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 76005 -343.55569 -343.55569 -203.4325 239.34528 40.339312 -889.9821 -343.55569 0 76100 -343.56015 -343.56015 -3.1864075 -13.359138 1.3166502 2.4832656 -343.56015 0 76200 -343.56019 -343.56019 -0.54454391 -0.30455707 -2.7075707 1.378496 -343.56019 0 76300 -343.56019 -343.56019 -2.389576 -2.3681573 -2.6575326 -2.1430382 -343.56019 0 76400 -343.56019 -343.56019 0.056587797 -1.2045588 -0.63315652 2.0074787 -343.56019 0 76500 -343.56019 -343.56019 -0.099664457 -0.21622333 -0.41387714 0.33110709 -343.56019 0 76600 -343.56019 -343.56019 -0.012514806 -0.02153052 -0.01638117 0.00036727159 -343.56019 0 76693 -343.56019 -343.56019 -0.012083024 -0.012403311 -0.028418107 0.0045723469 -343.56019 0 Loop time of 2.54412 on 1 procs for 688 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.555688508 -343.560190415 -343.560190415 Force two-norm initial, final = 1.17335 4.09689e-05 Force max component initial, final = 1.09479 3.49496e-05 Final line search alpha, max atom move = 1 3.49496e-05 Iterations, force evaluations = 688 1376 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2437 | 2.2437 | 2.2437 | 0.0 | 88.19 Neigh | 0.1211 | 0.1211 | 0.1211 | 0.0 | 4.76 Comm | 0.049704 | 0.049704 | 0.049704 | 0.0 | 1.95 Output | 0.00018382 | 0.00018382 | 0.00018382 | 0.0 | 0.01 Modify | 0.0013049 | 0.0013049 | 0.0013049 | 0.0 | 0.05 Other | | 0.1281 | | | 5.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5881 ave 5881 max 5881 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35772 ave 35772 max 35772 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35772 Ave neighs/atom = 308.379 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 : 76693 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 76693 -343.69594 -343.69594 -231.47947 281.69116 61.143023 -1037.2726 -343.69594 0 76700 -343.70015 -343.70015 88.551514 43.968815 67.243992 154.44173 -343.70015 0 76800 -343.70208 -343.70208 12.260631 36.876026 8.5065284 -8.6006614 -343.70208 0 76900 -343.70212 -343.70212 -1.0652373 -0.4473168 -1.3595294 -1.3888657 -343.70212 0 77000 -343.70212 -343.70212 0.96157629 0.76058914 1.3646884 0.75945132 -343.70212 0 77100 -343.70212 -343.70212 0.12643081 -0.072370728 0.42055636 0.031106799 -343.70212 0 77200 -343.70212 -343.70212 0.25904353 0.36314317 0.49070433 -0.07671689 -343.70212 0 77300 -343.70212 -343.70212 -0.55723333 -0.59179057 -0.7277179 -0.35219151 -343.70212 0 77400 -343.70212 -343.70212 -0.0017558431 0.01232444 0.010922779 -0.028514748 -343.70212 0 77500 -343.70212 -343.70212 -2.6464086e-05 -3.2449546e-05 -3.9596828e-05 -7.3458829e-06 -343.70212 0 77600 -343.70212 -343.70212 1.1140481e-08 1.3924146e-08 1.1129437e-08 8.3678604e-09 -343.70212 0 77649 -343.70212 -343.70212 -7.8292954e-10 -3.5817781e-08 2.9159768e-08 4.3092248e-09 -343.70212 0 Loop time of 3.50963 on 1 procs for 956 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.695942588 -343.702120879 -343.702120879 Force two-norm initial, final = 1.36905 5.8504e-11 Force max component initial, final = 1.27559 4.40254e-11 Final line search alpha, max atom move = 1 4.40254e-11 Iterations, force evaluations = 956 1912 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.1164 | 3.1164 | 3.1164 | 0.0 | 88.79 Neigh | 0.14622 | 0.14622 | 0.14622 | 0.0 | 4.17 Comm | 0.067445 | 0.067445 | 0.067445 | 0.0 | 1.92 Output | 0.00030112 | 0.00030112 | 0.00030112 | 0.0 | 0.01 Modify | 0.0017996 | 0.0017996 | 0.0017996 | 0.0 | 0.05 Other | | 0.1775 | | | 5.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5873 ave 5873 max 5873 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35764 ave 35764 max 35764 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35764 Ave neighs/atom = 308.31 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 : 77649 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 77649 -343.85567 -343.85567 -260.66895 293.30327 81.574845 -1156.885 -343.85567 0 77700 -343.86318 -343.86318 18.257846 66.742115 -69.042141 57.073564 -343.86318 0 77800 -343.86356 -343.86356 0.42370373 -4.3259082 2.1025401 3.4944793 -343.86356 0 77900 -343.86356 -343.86356 1.3123614 -0.50866983 0.42546335 4.0202908 -343.86356 0 78000 -343.86356 -343.86356 0.32007343 0.37620954 0.41839527 0.16561547 -343.86356 0 78100 -343.86356 -343.86356 1.559979 1.7912843 1.8370175 1.0516352 -343.86356 0 78200 -343.86356 -343.86356 0.096792136 0.0027266241 -0.013603956 0.30125374 -343.86356 0 78296 -343.86356 -343.86356 -0.0075804036 -0.0067356545 -0.018488451 0.0024828942 -343.86356 0 Loop time of 2.40764 on 1 procs for 647 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.855671965 -343.863563551 -343.863563551 Force two-norm initial, final = 1.522 2.79195e-05 Force max component initial, final = 1.42221 2.2722e-05 Final line search alpha, max atom move = 1 2.2722e-05 Iterations, force evaluations = 647 1294 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1104 | 2.1104 | 2.1104 | 0.0 | 87.66 Neigh | 0.12756 | 0.12756 | 0.12756 | 0.0 | 5.30 Comm | 0.047686 | 0.047686 | 0.047686 | 0.0 | 1.98 Output | 0.00019336 | 0.00019336 | 0.00019336 | 0.0 | 0.01 Modify | 0.0012515 | 0.0012515 | 0.0012515 | 0.0 | 0.05 Other | | 0.1205 | | | 5.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5881 ave 5881 max 5881 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35771 ave 35771 max 35771 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35771 Ave neighs/atom = 308.371 Neighbor list builds = 112 Dangerous builds = 70 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 78296 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 78296 -344.0311 -344.0311 -286.34698 277.24403 107.49183 -1243.7768 -344.0311 0 78300 -344.0366 -344.0366 457.29503 -116.54674 1067.8014 420.63039 -344.0366 0 78400 -344.04038 -344.04038 -34.869043 -108.4412 47.383167 -43.549099 -344.04038 0 78500 -344.0405 -344.0405 -3.9725575 -5.0523705 -1.6026275 -5.2626745 -344.0405 0 78600 -344.04051 -344.04051 3.2825278 3.1170243 3.5679452 3.162614 -344.04051 0 78700 -344.04051 -344.04051 0.31514795 0.12776188 0.19194998 0.62573198 -344.04051 0 78800 -344.04051 -344.04051 0.24208025 0.29356692 0.3059744 0.12669943 -344.04051 0 78900 -344.04051 -344.04051 -0.12910224 -0.23067251 -0.90938143 0.75274721 -344.04051 0 79000 -344.04051 -344.04051 0.10404576 0.1275806 0.20629548 -0.021738805 -344.04051 0 79100 -344.04051 -344.04051 -0.0010929027 -0.025789268 0.010383204 0.012127356 -344.04051 0 79200 -344.04051 -344.04051 0.00023498653 0.00044655523 -1.30867e-05 0.00027149106 -344.04051 0 79300 -344.04051 -344.04051 -0.00016581105 -0.00017777907 -0.00011000924 -0.00020964483 -344.04051 0 79400 -344.04051 -344.04051 -6.0642203e-07 -4.7581549e-07 -7.7331589e-07 -5.7013471e-07 -344.04051 0 79439 -344.04051 -344.04051 -4.5212837e-08 -6.2085076e-08 -3.9156744e-08 -3.4396689e-08 -344.04051 0 Loop time of 4.17493 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 = -344.031100611 -344.040507612 -344.040507612 Force two-norm initial, final = 1.62821 1.01639e-10 Force max component initial, final = 1.52848 7.62504e-11 Final line search alpha, max atom move = 1 7.62504e-11 Iterations, force evaluations = 1143 2286 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.7234 | 3.7234 | 3.7234 | 0.0 | 89.19 Neigh | 0.15666 | 0.15666 | 0.15666 | 0.0 | 3.75 Comm | 0.079628 | 0.079628 | 0.079628 | 0.0 | 1.91 Output | 0.00036812 | 0.00036812 | 0.00036812 | 0.0 | 0.01 Modify | 0.0021751 | 0.0021751 | 0.0021751 | 0.0 | 0.05 Other | | 0.2126 | | | 5.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5881 ave 5881 max 5881 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35787 ave 35787 max 35787 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35787 Ave neighs/atom = 308.509 Neighbor list builds = 138 Dangerous builds = 82 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 79439 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 79439 -344.21699 -344.21699 -298.25424 256.79933 143.11945 -1294.6815 -344.21699 0 79500 -344.22707 -344.22707 -62.197026 -128.46859 30.701775 -88.824267 -344.22707 0 79600 -344.2273 -344.2273 1.5380201 3.7148248 -0.94432873 1.8435644 -344.2273 0 79700 -344.2273 -344.2273 -0.44664307 0.23334937 1.585149 -3.1584276 -344.2273 0 79800 -344.2273 -344.2273 0.15073387 0.65940255 0.8337459 -1.0409468 -344.2273 0 79900 -344.2273 -344.2273 -0.0061472559 0.015563449 0.0075310586 -0.041536275 -344.2273 0 80000 -344.2273 -344.2273 0.00087322739 0.0017323023 0.0021552204 -0.0012678405 -344.2273 0 80100 -344.2273 -344.2273 3.7960766e-05 -9.4216219e-06 1.1806148e-06 0.0001221233 -344.2273 0 80200 -344.2273 -344.2273 -8.1500304e-08 6.179299e-07 -6.3484948e-07 -2.2758133e-07 -344.2273 0 80300 -344.2273 -344.2273 -1.0440865e-08 -1.71468e-08 5.9509597e-08 -7.368539e-08 -344.2273 0 80302 -344.2273 -344.2273 -1.1239888e-08 -1.1545968e-08 -1.2367726e-08 -9.8059693e-09 -344.2273 0 Loop time of 3.15593 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 = -344.21699401 -344.227304141 -344.227304141 Force two-norm initial, final = 1.69074 2.89227e-11 Force max component initial, final = 1.5904 1.51873e-11 Final line search alpha, max atom move = 1 1.51873e-11 Iterations, force evaluations = 863 1726 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.8126 | 2.8126 | 2.8126 | 0.0 | 89.12 Neigh | 0.12031 | 0.12031 | 0.12031 | 0.0 | 3.81 Comm | 0.060407 | 0.060407 | 0.060407 | 0.0 | 1.91 Output | 0.00028944 | 0.00028944 | 0.00028944 | 0.0 | 0.01 Modify | 0.0016401 | 0.0016401 | 0.0016401 | 0.0 | 0.05 Other | | 0.1606 | | | 5.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5881 ave 5881 max 5881 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35811 ave 35811 max 35811 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35811 Ave neighs/atom = 308.716 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 : 80302 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 80302 -344.40595 -344.40595 -300.3842 205.87687 181.94532 -1288.9748 -344.40595 0 80400 -344.4163 -344.4163 -19.372143 -24.822554 -32.852381 -0.44149493 -344.4163 0 80500 -344.41641 -344.41641 1.048952 3.4987906 -1.5444793 1.1925445 -344.41641 0 80600 -344.41641 -344.41641 -1.6742493 -4.9271045 -2.1244796 2.0288361 -344.41641 0 80700 -344.41642 -344.41642 0.34701682 0.49625952 0.17341449 0.37137644 -344.41642 0 80800 -344.41642 -344.41642 0.45445784 0.116571 0.66029748 0.58650504 -344.41642 0 80900 -344.41642 -344.41642 -0.018121355 0.35469889 -0.24394783 -0.16511512 -344.41642 0 81000 -344.41642 -344.41642 0.015151075 -0.005892941 0.052322832 -0.00097666517 -344.41642 0 81100 -344.41642 -344.41642 -0.00038401652 -0.00042716149 -0.0001326288 -0.00059225927 -344.41642 0 81125 -344.41642 -344.41642 -3.8715479e-05 -0.00043656083 -0.00010715441 0.0004275688 -344.41642 0 Loop time of 3.01591 on 1 procs for 823 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -344.405953065 -344.416415524 -344.416415524 Force two-norm initial, final = 1.67924 7.6812e-07 Force max component initial, final = 1.58278 5.3576e-07 Final line search alpha, max atom move = 1 5.3576e-07 Iterations, force evaluations = 823 1646 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.6806 | 2.6806 | 2.6806 | 0.0 | 88.88 Neigh | 0.12248 | 0.12248 | 0.12248 | 0.0 | 4.06 Comm | 0.057949 | 0.057949 | 0.057949 | 0.0 | 1.92 Output | 0.00023079 | 0.00023079 | 0.00023079 | 0.0 | 0.01 Modify | 0.0015607 | 0.0015607 | 0.0015607 | 0.0 | 0.05 Other | | 0.1531 | | | 5.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5881 ave 5881 max 5881 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35850 ave 35850 max 35850 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35850 Ave neighs/atom = 309.052 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 : 81125 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 81125 -344.58881 -344.58881 -292.74878 116.58675 227.56629 -1222.3994 -344.58881 0 81200 -344.59826 -344.59826 13.075758 8.0564946 8.1418626 23.028917 -344.59826 0 81300 -344.59845 -344.59845 -7.1216828 1.0553258 -10.553386 -11.866988 -344.59845 0 81400 -344.59846 -344.59846 -2.1859236 -1.7258635 0.85902946 -5.6909368 -344.59846 0 81500 -344.59846 -344.59846 0.34174778 0.33109325 0.46604327 0.22810682 -344.59846 0 81600 -344.59846 -344.59846 -0.36962214 -0.39373606 -0.38808003 -0.32705034 -344.59846 0 81700 -344.59846 -344.59846 -0.12535235 -0.11463381 -0.15987729 -0.10154595 -344.59846 0 81800 -344.59846 -344.59846 0.0090640828 0.0030413283 -0.00085257051 0.025003491 -344.59846 0 81900 -344.59846 -344.59846 -0.00017818654 -0.00017437579 -0.00016037801 -0.00019980583 -344.59846 0 82000 -344.59846 -344.59846 2.7173429e-08 3.3647932e-09 6.3716085e-08 1.443941e-08 -344.59846 0 82002 -344.59846 -344.59846 5.7043859e-08 3.372337e-08 6.8310512e-08 6.9097697e-08 -344.59846 0 Loop time of 3.21681 on 1 procs for 877 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -344.588809777 -344.598464141 -344.598464141 Force two-norm initial, final = 1.592 1.45504e-10 Force max component initial, final = 1.50047 8.48347e-11 Final line search alpha, max atom move = 1 8.48347e-11 Iterations, force evaluations = 877 1754 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.8538 | 2.8538 | 2.8538 | 0.0 | 88.72 Neigh | 0.13574 | 0.13574 | 0.13574 | 0.0 | 4.22 Comm | 0.062097 | 0.062097 | 0.062097 | 0.0 | 1.93 Output | 0.000283 | 0.000283 | 0.000283 | 0.0 | 0.01 Modify | 0.0016513 | 0.0016513 | 0.0016513 | 0.0 | 0.05 Other | | 0.1632 | | | 5.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5879 ave 5879 max 5879 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35890 ave 35890 max 35890 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35890 Ave neighs/atom = 309.397 Neighbor list builds = 120 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 : 82002 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 82002 -344.75472 -344.75472 -264.75622 11.904491 280.20809 -1086.3812 -344.75472 0 82100 -344.76245 -344.76245 -54.353414 -19.542607 -25.154074 -118.36356 -344.76245 0 82200 -344.76255 -344.76255 -0.44860842 -1.4158484 0.46738172 -0.39735859 -344.76255 0 82300 -344.76255 -344.76255 -0.96896619 -2.6932151 -1.0433765 0.829693 -344.76255 0 82400 -344.76256 -344.76256 0.083966042 0.74425529 -1.496212 1.0038548 -344.76256 0 82500 -344.76256 -344.76256 0.00056480635 0.0012086871 0.0026382433 -0.0021525113 -344.76256 0 82600 -344.76256 -344.76256 1.8126378e-07 1.7749688e-06 -1.3652448e-05 1.2421271e-05 -344.76256 0 82625 -344.76256 -344.76256 -4.5358937e-06 -1.8376529e-05 3.107174e-06 1.6616738e-06 -344.76256 0 Loop time of 2.36294 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 = -344.75471866 -344.762556047 -344.762556047 Force two-norm initial, final = 1.43008 3.45064e-08 Force max component initial, final = 1.33305 2.25402e-08 Final line search alpha, max atom move = 1 2.25402e-08 Iterations, force evaluations = 623 1246 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0281 | 2.0281 | 2.0281 | 0.0 | 85.83 Neigh | 0.16818 | 0.16818 | 0.16818 | 0.0 | 7.12 Comm | 0.049025 | 0.049025 | 0.049025 | 0.0 | 2.07 Output | 0.00018144 | 0.00018144 | 0.00018144 | 0.0 | 0.01 Modify | 0.0011859 | 0.0011859 | 0.0011859 | 0.0 | 0.05 Other | | 0.1163 | | | 4.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5878 ave 5878 max 5878 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35958 ave 35958 max 35958 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35958 Ave neighs/atom = 309.983 Neighbor list builds = 148 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 : 82625 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 82625 -344.89244 -344.89244 -214.19615 -98.052538 338.72623 -883.26213 -344.89244 0 82700 -344.89764 -344.89764 -36.217723 -44.301461 -24.635215 -39.716494 -344.89764 0 82800 -344.89778 -344.89778 0.65271653 -6.9145453 -5.7130429 14.585738 -344.89778 0 82900 -344.89779 -344.89779 -1.2022868 -2.6706625 -2.0153895 1.0791917 -344.89779 0 83000 -344.89779 -344.89779 1.1434357 1.3357204 0.67122544 1.4233614 -344.89779 0 83100 -344.89779 -344.89779 -0.24973615 -0.34864603 -0.36255892 -0.038003492 -344.89779 0 83200 -344.89779 -344.89779 0.31065043 0.20964663 0.23860706 0.4836976 -344.89779 0 83300 -344.89779 -344.89779 -0.050757951 -0.075684235 -0.0053845198 -0.0712051 -344.89779 0 83400 -344.89779 -344.89779 0.0072616566 0.0060804878 0.0067616659 0.0089428161 -344.89779 0 83434 -344.89779 -344.89779 -0.0030321508 -0.003062874 -0.0020084499 -0.0040251286 -344.89779 0 Loop time of 3.11433 on 1 procs for 809 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -344.892440126 -344.897789942 -344.897789942 Force two-norm initial, final = 1.2097 6.68869e-06 Force max component initial, final = 1.08349 4.93857e-06 Final line search alpha, max atom move = 1 4.93857e-06 Iterations, force evaluations = 809 1618 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.631 | 2.631 | 2.631 | 0.0 | 84.48 Neigh | 0.26379 | 0.26379 | 0.26379 | 0.0 | 8.47 Comm | 0.066802 | 0.066802 | 0.066802 | 0.0 | 2.14 Output | 0.00023746 | 0.00023746 | 0.00023746 | 0.0 | 0.01 Modify | 0.001529 | 0.001529 | 0.001529 | 0.0 | 0.05 Other | | 0.151 | | | 4.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5886 ave 5886 max 5886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 36010 ave 36010 max 36010 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 36010 Ave neighs/atom = 310.431 Neighbor list builds = 234 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 : 83434 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 83434 -344.99271 -344.99271 -154.94351 -223.3889 394.3223 -635.76394 -344.99271 0 83500 -344.99554 -344.99554 -10.631679 -0.21870825 -31.054288 -0.62204028 -344.99554 0 83600 -344.99562 -344.99562 1.438643 0.28128422 1.0758974 2.9587474 -344.99562 0 83700 -344.99562 -344.99562 0.11272085 -0.82374736 -1.4167969 2.5787069 -344.99562 0 83800 -344.99562 -344.99562 0.012718703 -0.045955818 -0.074435901 0.15854783 -344.99562 0 83900 -344.99562 -344.99562 -0.019922134 -0.037171465 -0.034199559 0.011604621 -344.99562 0 84000 -344.99562 -344.99562 0.17844471 0.18176132 0.15993202 0.19364078 -344.99562 0 84100 -344.99562 -344.99562 -0.010084769 -0.0098480195 0.04751109 -0.067917378 -344.99562 0 84200 -344.99562 -344.99562 2.9406013e-05 -0.0076943316 0.0096069402 -0.0018243906 -344.99562 0 84253 -344.99562 -344.99562 0.00023242192 -0.0002886108 -1.2577937e-05 0.00099845451 -344.99562 0 Loop time of 2.96905 on 1 procs for 819 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -344.99271235 -344.995622467 -344.995622467 Force two-norm initial, final = 0.985688 1.28879e-06 Force max component initial, final = 0.779707 1.2247e-06 Final line search alpha, max atom move = 1 1.2247e-06 Iterations, force evaluations = 819 1638 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.6754 | 2.6754 | 2.6754 | 0.0 | 90.11 Neigh | 0.083824 | 0.083824 | 0.083824 | 0.0 | 2.82 Comm | 0.055511 | 0.055511 | 0.055511 | 0.0 | 1.87 Output | 0.00026393 | 0.00026393 | 0.00026393 | 0.0 | 0.01 Modify | 0.0015676 | 0.0015676 | 0.0015676 | 0.0 | 0.05 Other | | 0.1525 | | | 5.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5886 ave 5886 max 5886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 36054 ave 36054 max 36054 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 36054 Ave neighs/atom = 310.81 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 : 84253 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 84253 -345.05086 -345.05086 -82.722897 -338.87792 444.30156 -353.59233 -345.05086 0 84300 -345.05192 -345.05192 -1.048209 -24.360259 7.6627069 13.552925 -345.05192 0 84400 -345.05196 -345.05196 6.8995332 9.2544111 3.5275117 7.9166767 -345.05196 0 84500 -345.05196 -345.05196 -1.0271603 -2.767247 1.9625789 -2.2768127 -345.05196 0 84600 -345.05196 -345.05196 0.54359024 0.012451031 -0.25083357 1.8691533 -345.05196 0 84700 -345.05196 -345.05196 -0.19755756 -0.23833585 -0.19203143 -0.1623054 -345.05196 0 84800 -345.05196 -345.05196 -0.003075145 0.086628896 0.01143205 -0.10728638 -345.05196 0 84900 -345.05196 -345.05196 0.070656948 0.02029123 0.038852146 0.15282747 -345.05196 0 85000 -345.05196 -345.05196 0.00074683998 0.00030058852 0.010177773 -0.0082378416 -345.05196 0 85054 -345.05196 -345.05196 0.0024071234 0.0013529938 0.0042880779 0.0015802986 -345.05196 0 Loop time of 2.90885 on 1 procs for 801 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -345.05086153 -345.051961871 -345.051961871 Force two-norm initial, final = 0.822484 1.13026e-05 Force max component initial, final = 0.544806 5.25589e-06 Final line search alpha, max atom move = 1 5.25589e-06 Iterations, force evaluations = 801 1602 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.6096 | 2.6096 | 2.6096 | 0.0 | 89.71 Neigh | 0.093459 | 0.093459 | 0.093459 | 0.0 | 3.21 Comm | 0.054845 | 0.054845 | 0.054845 | 0.0 | 1.89 Output | 0.00027609 | 0.00027609 | 0.00027609 | 0.0 | 0.01 Modify | 0.001528 | 0.001528 | 0.001528 | 0.0 | 0.05 Other | | 0.1491 | | | 5.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5886 ave 5886 max 5886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 36054 ave 36054 max 36054 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 36054 Ave neighs/atom = 310.81 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 : 85054 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 85054 -345.06842 -345.06842 -34.877239 -445.26321 465.59594 -124.96445 -345.06842 0 85100 -345.06872 -345.06872 0.73328207 -1.7417819 -9.5484203 13.490048 -345.06872 0 85200 -345.06873 -345.06873 -0.045274197 -0.38891537 0.91054665 -0.65745387 -345.06873 0 85300 -345.06873 -345.06873 0.84933403 0.73010041 1.8625388 -0.044637109 -345.06873 0 85400 -345.06873 -345.06873 -0.24466031 -0.41613221 -0.32213336 0.0042846469 -345.06873 0 85500 -345.06873 -345.06873 0.039060414 0.11715831 -0.073401227 0.073424157 -345.06873 0 85538 -345.06873 -345.06873 0.00086917914 0.0030354568 -0.0022120882 0.0017841688 -345.06873 0 Loop time of 1.74362 on 1 procs for 484 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -345.068418701 -345.068733358 -345.068733358 Force two-norm initial, final = 0.806076 7.79067e-06 Force max component initial, final = 0.570867 3.72285e-06 Final line search alpha, max atom move = 1 3.72285e-06 Iterations, force evaluations = 484 968 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5793 | 1.5793 | 1.5793 | 0.0 | 90.58 Neigh | 0.041243 | 0.041243 | 0.041243 | 0.0 | 2.37 Comm | 0.032084 | 0.032084 | 0.032084 | 0.0 | 1.84 Output | 0.00016689 | 0.00016689 | 0.00016689 | 0.0 | 0.01 Modify | 0.0009253 | 0.0009253 | 0.0009253 | 0.0 | 0.05 Other | | 0.08988 | | | 5.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5886 ave 5886 max 5886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 36054 ave 36054 max 36054 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 36054 Ave neighs/atom = 310.81 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 : 85538 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 85538 -345.05201 -345.05201 39.620848 0.48387403 -17.272529 135.6512 -345.05201 0 85600 -345.05211 -345.05211 0.37582319 -1.0784697 1.8026937 0.40324554 -345.05211 0 85700 -345.05211 -345.05211 -0.13849606 -0.24207448 -0.20501726 0.031603578 -345.05211 0 85800 -345.05211 -345.05211 0.034322978 -0.04394216 0.019856324 0.12705477 -345.05211 0 85887 -345.05211 -345.05211 0.0071176935 0.0067159076 0.0098354039 0.004801769 -345.05211 0 Loop time of 1.25896 on 1 procs for 349 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -345.05200931 -345.052109289 -345.052109289 Force two-norm initial, final = 0.172923 1.68307e-05 Force max component initial, final = 0.166316 1.20595e-05 Final line search alpha, max atom move = 1 1.20595e-05 Iterations, force evaluations = 349 698 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1381 | 1.1381 | 1.1381 | 0.0 | 90.40 Neigh | 0.031746 | 0.031746 | 0.031746 | 0.0 | 2.52 Comm | 0.023301 | 0.023301 | 0.023301 | 0.0 | 1.85 Output | 9.1314e-05 | 9.1314e-05 | 9.1314e-05 | 0.0 | 0.01 Modify | 0.0006721 | 0.0006721 | 0.0006721 | 0.0 | 0.05 Other | | 0.06502 | | | 5.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5886 ave 5886 max 5886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 36054 ave 36054 max 36054 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 36054 Ave neighs/atom = 310.81 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 : 85887 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 85887 -345.03149 -345.03149 18.429882 -508.73078 454.1284 109.89203 -345.03149 0 85900 -345.0318 -345.0318 -1.5093719 -2.0179666 12.481205 -14.991354 -345.0318 0 86000 -345.03182 -345.03182 0.10228393 -0.35273934 0.89069239 -0.23110126 -345.03182 0 86100 -345.03182 -345.03182 0.21214987 0.71478887 0.84867795 -0.92701722 -345.03182 0 86200 -345.03182 -345.03182 0.12385395 0.057354293 0.064554757 0.24965281 -345.03182 0 86300 -345.03182 -345.03182 -0.0037209424 -0.008206157 0.001305157 -0.0042618271 -345.03182 0 86363 -345.03182 -345.03182 7.7200822e-07 2.2581398e-05 -7.5577654e-06 -1.2707608e-05 -345.03182 0 Loop time of 1.71703 on 1 procs for 476 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -345.031485416 -345.031823726 -345.031823726 Force two-norm initial, final = 0.848591 4.21881e-08 Force max component initial, final = 0.623757 2.7698e-08 Final line search alpha, max atom move = 1 2.7698e-08 Iterations, force evaluations = 476 952 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5663 | 1.5663 | 1.5663 | 0.0 | 91.22 Neigh | 0.029724 | 0.029724 | 0.029724 | 0.0 | 1.73 Comm | 0.031293 | 0.031293 | 0.031293 | 0.0 | 1.82 Output | 0.00018001 | 0.00018001 | 0.00018001 | 0.0 | 0.01 Modify | 0.00093246 | 0.00093246 | 0.00093246 | 0.0 | 0.05 Other | | 0.08857 | | | 5.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5886 ave 5886 max 5886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 36054 ave 36054 max 36054 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 36054 Ave neighs/atom = 310.81 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 : 86363 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 86363 -344.98737 -344.98737 89.423363 -499.68903 446.611 321.34813 -344.98737 0 86400 -344.98815 -344.98815 -45.250282 -33.465696 -56.856789 -45.428361 -344.98815 0 86500 -344.98819 -344.98819 -0.4235145 -0.24675642 -0.56187078 -0.4619163 -344.98819 0 86600 -344.98819 -344.98819 1.8162568 0.31114641 1.5064314 3.6311925 -344.98819 0 86700 -344.98819 -344.98819 0.10044652 0.077020362 0.023305997 0.2010132 -344.98819 0 86800 -344.98819 -344.98819 -0.17031634 -0.15606274 0.23057985 -0.58546614 -344.98819 0 86900 -344.98819 -344.98819 0.0078069089 -0.0050308673 0.012979911 0.015471683 -344.98819 0 87000 -344.98819 -344.98819 -0.0001755472 -0.00017071547 -0.00035987415 3.9480326e-06 -344.98819 0 87100 -344.98819 -344.98819 4.8978962e-07 -1.4594008e-05 1.3505429e-05 2.5579478e-06 -344.98819 0 87200 -344.98819 -344.98819 1.4834251e-08 3.2372551e-08 -6.8503961e-09 1.8980597e-08 -344.98819 0 87300 -344.98819 -344.98819 -3.7018137e-10 -1.2074498e-09 3.1104697e-09 -3.013564e-09 -344.98819 0 87362 -344.98819 -344.98819 -5.9956617e-10 -1.0625209e-09 -4.7618093e-10 -2.599967e-10 -344.98819 0 Loop time of 3.86798 on 1 procs for 999 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -344.987373697 -344.988188815 -344.988188815 Force two-norm initial, final = 0.917965 2.36404e-12 Force max component initial, final = 0.612682 1.30338e-12 Final line search alpha, max atom move = 1 1.30338e-12 Iterations, force evaluations = 999 1998 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.5101 | 3.5101 | 3.5101 | 0.0 | 90.75 Neigh | 0.074241 | 0.074241 | 0.074241 | 0.0 | 1.92 Comm | 0.069969 | 0.069969 | 0.069969 | 0.0 | 1.81 Output | 0.00038552 | 0.00038552 | 0.00038552 | 0.0 | 0.01 Modify | 0.0019622 | 0.0019622 | 0.0019622 | 0.0 | 0.05 Other | | 0.2113 | | | 5.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5887 ave 5887 max 5887 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 36054 ave 36054 max 36054 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 36054 Ave neighs/atom = 310.81 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 : 87362 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 87362 -344.93018 -344.93018 93.024317 -494.41633 399.99149 373.49779 -344.93018 0 87400 -344.93125 -344.93125 4.3374348 17.162532 -12.654099 8.5038719 -344.93125 0 87500 -344.93131 -344.93131 -1.8436905 -4.5077355 -2.4311201 1.407784 -344.93131 0 87600 -344.93131 -344.93131 -1.031186 -1.0250927 -1.0994595 -0.96900591 -344.93131 0 87700 -344.93131 -344.93131 -0.44064747 -0.21845455 -0.59469005 -0.50879782 -344.93131 0 87800 -344.93131 -344.93131 0.10138596 0.08619983 0.26788621 -0.049928146 -344.93131 0 87900 -344.93131 -344.93131 0.016381137 -0.05739925 -0.0078092761 0.11435194 -344.93131 0 88000 -344.93131 -344.93131 0.21340256 0.15530901 0.0891282 0.39577046 -344.93131 0 88100 -344.93131 -344.93131 0.00020965056 -0.00088207439 -0.00078547108 0.0022964971 -344.93131 0 88200 -344.93131 -344.93131 1.6866686e-06 1.3526663e-05 -1.8455462e-05 9.9888043e-06 -344.93131 0 88300 -344.93131 -344.93131 -1.5019516e-08 -2.2229693e-08 -1.4567584e-08 -8.2612692e-09 -344.93131 0 88326 -344.93131 -344.93131 -1.45366e-08 -1.3048077e-08 -1.0335336e-08 -2.0226386e-08 -344.93131 0 Loop time of 3.60274 on 1 procs for 964 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -344.930184828 -344.931311835 -344.931311835 Force two-norm initial, final = 0.915213 4.84722e-11 Force max component initial, final = 0.60627 2.48002e-11 Final line search alpha, max atom move = 1 2.48002e-11 Iterations, force evaluations = 964 1928 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.2669 | 3.2669 | 3.2669 | 0.0 | 90.68 Neigh | 0.074081 | 0.074081 | 0.074081 | 0.0 | 2.06 Comm | 0.066207 | 0.066207 | 0.066207 | 0.0 | 1.84 Output | 0.00039077 | 0.00039077 | 0.00039077 | 0.0 | 0.01 Modify | 0.0018754 | 0.0018754 | 0.0018754 | 0.0 | 0.05 Other | | 0.1932 | | | 5.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5887 ave 5887 max 5887 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 36002 ave 36002 max 36002 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 36002 Ave neighs/atom = 310.362 Neighbor list builds = 63 Dangerous builds = 33 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 88326 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 88326 -344.86974 -344.86974 95.434091 -446.1818 339.17847 393.3056 -344.86974 0 88400 -344.87088 -344.87088 -1.2295783 8.6636291 -1.576053 -10.776311 -344.87088 0 88500 -344.87091 -344.87091 -0.39659562 -1.1112305 -1.2491585 1.1706022 -344.87091 0 88600 -344.87091 -344.87091 0.14931256 0.27376284 0.40705924 -0.23288439 -344.87091 0 88700 -344.87091 -344.87091 -0.20775414 -0.099576692 -0.12123445 -0.40245127 -344.87091 0 88800 -344.87091 -344.87091 -0.1911103 -0.089131621 -0.095666677 -0.38853261 -344.87091 0 88900 -344.87091 -344.87091 -0.090161347 -0.014458717 -0.026033477 -0.22999185 -344.87091 0 89000 -344.87091 -344.87091 0.012609933 0.0078087289 0.0047482859 0.025272785 -344.87091 0 89100 -344.87091 -344.87091 0.014049244 0.021652446 0.05159426 -0.031098975 -344.87091 0 89200 -344.87091 -344.87091 0.010084735 0.014439234 0.013843582 0.0019713883 -344.87091 0 89256 -344.87091 -344.87091 -0.00066069309 -0.001217503 -0.0001016964 -0.00066287986 -344.87091 0 Loop time of 3.53066 on 1 procs for 930 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -344.869737766 -344.870907737 -344.870907737 Force two-norm initial, final = 0.852726 1.76879e-06 Force max component initial, final = 0.547179 1.49373e-06 Final line search alpha, max atom move = 1 1.49373e-06 Iterations, force evaluations = 930 1860 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.1946 | 3.1946 | 3.1946 | 0.0 | 90.48 Neigh | 0.080065 | 0.080065 | 0.080065 | 0.0 | 2.27 Comm | 0.065377 | 0.065377 | 0.065377 | 0.0 | 1.85 Output | 0.00036216 | 0.00036216 | 0.00036216 | 0.0 | 0.01 Modify | 0.002063 | 0.002063 | 0.002063 | 0.0 | 0.06 Other | | 0.1882 | | | 5.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5888 ave 5888 max 5888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35978 ave 35978 max 35978 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35978 Ave neighs/atom = 310.155 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 : 89256 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 89256 -344.81411 -344.81411 90.431409 -381.84282 277.62912 375.50793 -344.81411 0 89300 -344.81504 -344.81504 4.7479585 4.2673838 2.5266083 7.4498832 -344.81504 0 89400 -344.81509 -344.81509 1.2363714 4.0984624 0.69839508 -1.0877432 -344.81509 0 89500 -344.81509 -344.81509 -1.714048 -3.2872617 -3.2249816 1.3700993 -344.81509 0 89600 -344.81509 -344.81509 -2.2201945 -2.2145933 -2.3400348 -2.1059555 -344.81509 0 89700 -344.81509 -344.81509 -0.15745487 -0.086257096 -0.19429664 -0.19181088 -344.81509 0 89800 -344.81509 -344.81509 -0.076759825 -0.11330024 -0.074017059 -0.042962176 -344.81509 0 89900 -344.81509 -344.81509 -0.059811529 -0.080685467 -0.071334505 -0.027414616 -344.81509 0 90000 -344.81509 -344.81509 -0.042477175 0.17715351 -0.089734892 -0.21485015 -344.81509 0 90100 -344.81509 -344.81509 -0.015433829 -0.053532534 0.12247256 -0.11524152 -344.81509 0 90200 -344.81509 -344.81509 -0.012313548 0.0059392789 0.0067185371 -0.049598459 -344.81509 0 90300 -344.81509 -344.81509 -0.0013928836 -0.00056615198 -0.0018369257 -0.001775573 -344.81509 0 90371 -344.81509 -344.81509 -4.1109022e-05 -4.3582568e-05 -4.0114375e-05 -3.9630123e-05 -344.81509 0 Loop time of 4.20375 on 1 procs for 1115 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -344.814107921 -344.815093996 -344.815093996 Force two-norm initial, final = 0.752423 1.33181e-07 Force max component initial, final = 0.468293 5.34679e-08 Final line search alpha, max atom move = 1 5.34679e-08 Iterations, force evaluations = 1115 2230 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.8344 | 3.8344 | 3.8344 | 0.0 | 91.21 Neigh | 0.08137 | 0.08137 | 0.08137 | 0.0 | 1.94 Comm | 0.073073 | 0.073073 | 0.073073 | 0.0 | 1.74 Output | 0.00041437 | 0.00041437 | 0.00041437 | 0.0 | 0.01 Modify | 0.0021899 | 0.0021899 | 0.0021899 | 0.0 | 0.05 Other | | 0.2123 | | | 5.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5889 ave 5889 max 5889 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35906 ave 35906 max 35906 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35906 Ave neighs/atom = 309.534 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 : 90371 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 90371 -344.7695 -344.7695 76.474806 -291.24665 213.47666 307.1944 -344.7695 0 90400 -344.7701 -344.7701 7.2625332 7.0179611 4.9114183 9.8582201 -344.7701 0 90500 -344.77014 -344.77014 1.089699 2.0389567 2.3985512 -1.1684109 -344.77014 0 90600 -344.77014 -344.77014 -1.6852824 -1.2927533 -1.3064775 -2.4566164 -344.77014 0 90700 -344.77014 -344.77014 0.081446877 0.14550977 0.045508105 0.053322752 -344.77014 0 90800 -344.77014 -344.77014 0.0013307657 -0.010935098 0.0057224274 0.0092049676 -344.77014 0 90873 -344.77014 -344.77014 -0.00074394298 0.00061231937 -0.0004475762 -0.0023965721 -344.77014 0 Loop time of 1.9351 on 1 procs for 502 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -344.769499908 -344.770139858 -344.770139858 Force two-norm initial, final = 0.591973 3.13826e-06 Force max component initial, final = 0.376777 2.93924e-06 Final line search alpha, max atom move = 1 2.93924e-06 Iterations, force evaluations = 502 1004 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7277 | 1.7277 | 1.7277 | 0.0 | 89.28 Neigh | 0.066535 | 0.066535 | 0.066535 | 0.0 | 3.44 Comm | 0.03485 | 0.03485 | 0.03485 | 0.0 | 1.80 Output | 0.00018883 | 0.00018883 | 0.00018883 | 0.0 | 0.01 Modify | 0.00096965 | 0.00096965 | 0.00096965 | 0.0 | 0.05 Other | | 0.1049 | | | 5.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5897 ave 5897 max 5897 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35894 ave 35894 max 35894 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35894 Ave neighs/atom = 309.431 Neighbor list builds = 54 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 90873 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 90873 -344.73994 -344.73994 55.298961 -179.28243 138.68154 206.49778 -344.73994 0 90900 -344.7402 -344.7402 25.79956 39.273331 13.45553 24.66982 -344.7402 0 91000 -344.74023 -344.74023 1.0435895 2.6141215 -0.83764914 1.3542962 -344.74023 0 91100 -344.74023 -344.74023 -0.46653464 -1.7868867 -0.31522439 0.70250714 -344.74023 0 91200 -344.74023 -344.74023 -0.042801953 0.047985545 0.019295634 -0.19568704 -344.74023 0 91300 -344.74023 -344.74023 0.020831786 -0.014658608 0.034876375 0.042277591 -344.74023 0 91400 -344.74023 -344.74023 0.0001085645 8.084991e-05 0.00012415495 0.00012068866 -344.74023 0 91500 -344.74023 -344.74023 7.58361e-08 1.1372364e-07 -1.3552611e-07 2.4931077e-07 -344.74023 0 91600 -344.74023 -344.74023 2.7297745e-08 3.0826504e-08 2.9936977e-08 2.1129754e-08 -344.74023 0 91700 -344.74023 -344.74023 -1.1608578e-08 -6.9874023e-09 -1.1623305e-08 -1.6215027e-08 -344.74023 0 91728 -344.74023 -344.74023 -3.8149438e-09 -3.0093075e-09 -5.4976614e-09 -2.9378625e-09 -344.74023 0 Loop time of 3.19614 on 1 procs for 855 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -344.739944343 -344.740233642 -344.740233642 Force two-norm initial, final = 0.38345 9.00645e-12 Force max component initial, final = 0.253292 6.74336e-12 Final line search alpha, max atom move = 1 6.74336e-12 Iterations, force evaluations = 855 1710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.9005 | 2.9005 | 2.9005 | 0.0 | 90.75 Neigh | 0.063098 | 0.063098 | 0.063098 | 0.0 | 1.97 Comm | 0.061735 | 0.061735 | 0.061735 | 0.0 | 1.93 Output | 0.00036454 | 0.00036454 | 0.00036454 | 0.0 | 0.01 Modify | 0.0016751 | 0.0016751 | 0.0016751 | 0.0 | 0.05 Other | | 0.1688 | | | 5.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5889 ave 5889 max 5889 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35850 ave 35850 max 35850 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35850 Ave neighs/atom = 309.052 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 : 91728 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 91728 -344.72781 -344.72781 17.06956 -74.920072 51.029019 75.099734 -344.72781 0 91800 -344.72786 -344.72786 0.5988377 0.4934385 1.3150836 -0.012009022 -344.72786 0 91900 -344.72787 -344.72787 0.40273813 0.32918881 0.41912079 0.4599048 -344.72787 0 92000 -344.72787 -344.72787 0.13509068 0.60338292 0.49109483 -0.68920571 -344.72787 0 92100 -344.72787 -344.72787 0.023379275 0.94327819 -0.44793578 -0.42520459 -344.72787 0 92200 -344.72787 -344.72787 0.10717118 0.1048426 0.10613956 0.11053139 -344.72787 0 92246 -344.72787 -344.72787 -0.067600604 -0.069269259 -0.069603122 -0.063929432 -344.72787 0 Loop time of 1.93738 on 1 procs for 518 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -344.727810927 -344.727865309 -344.727865309 Force two-norm initial, final = 0.148019 0.000166241 Force max component initial, final = 0.0921231 8.53801e-05 Final line search alpha, max atom move = 1 8.53801e-05 Iterations, force evaluations = 518 1036 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7659 | 1.7659 | 1.7659 | 0.0 | 91.15 Neigh | 0.039447 | 0.039447 | 0.039447 | 0.0 | 2.04 Comm | 0.033937 | 0.033937 | 0.033937 | 0.0 | 1.75 Output | 0.00018811 | 0.00018811 | 0.00018811 | 0.0 | 0.01 Modify | 0.00099587 | 0.00099587 | 0.00099587 | 0.0 | 0.05 Other | | 0.09691 | | | 5.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5889 ave 5889 max 5889 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35842 ave 35842 max 35842 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35842 Ave neighs/atom = 308.983 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 : 92246 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 92246 -344.7342 -344.7342 -12.568442 35.386336 -21.814915 -51.276746 -344.7342 0 92300 -344.73422 -344.73422 2.4843065 -0.62721942 4.5781575 3.5019814 -344.73422 0 92400 -344.73422 -344.73422 1.0378835 0.35353214 0.89315692 1.8669615 -344.73422 0 92500 -344.73422 -344.73422 0.33342225 0.59991951 0.54481422 -0.14446698 -344.73422 0 92600 -344.73422 -344.73422 -0.050898965 -0.030093407 -0.15203012 0.029426634 -344.73422 0 92700 -344.73422 -344.73422 -0.090439038 -0.12564687 -0.14224529 -0.0034249581 -344.73422 0 92800 -344.73422 -344.73422 0.023169884 0.089343334 -0.050489707 0.030656026 -344.73422 0 92900 -344.73422 -344.73422 -0.015430198 0.012438818 0.0041667632 -0.062896176 -344.73422 0 92963 -344.73422 -344.73422 -0.029130307 0.0071908759 -0.063682794 -0.030899004 -344.73422 0 Loop time of 2.67573 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 = -344.734197148 -344.734219912 -344.734219912 Force two-norm initial, final = 0.0833767 8.79051e-05 Force max component initial, final = 0.0629014 7.81197e-05 Final line search alpha, max atom move = 1 7.81197e-05 Iterations, force evaluations = 717 1434 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4747 | 2.4747 | 2.4747 | 0.0 | 92.49 Neigh | 0.01609 | 0.01609 | 0.01609 | 0.0 | 0.60 Comm | 0.048582 | 0.048582 | 0.048582 | 0.0 | 1.82 Output | 0.00025725 | 0.00025725 | 0.00025725 | 0.0 | 0.01 Modify | 0.0013776 | 0.0013776 | 0.0013776 | 0.0 | 0.05 Other | | 0.1347 | | | 5.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5889 ave 5889 max 5889 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35850 ave 35850 max 35850 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35850 Ave neighs/atom = 309.052 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 : 92963 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 92963 -344.75858 -344.75858 -49.387011 138.1147 -100.98593 -185.2898 -344.75858 0 93000 -344.75877 -344.75877 0.43975096 19.059383 -19.683016 1.9428863 -344.75877 0 93100 -344.75878 -344.75878 -0.53792109 -4.6989159 -2.3553394 5.440492 -344.75878 0 93200 -344.75878 -344.75878 -0.95162543 -0.88160597 -0.84738759 -1.1258827 -344.75878 0 93300 -344.75878 -344.75878 -0.21168179 -0.32462729 -0.19584667 -0.11457141 -344.75878 0 93400 -344.75878 -344.75878 0.20677318 0.29078586 0.19123318 0.13830051 -344.75878 0 93500 -344.75878 -344.75878 0.016669019 -0.080693491 -0.0002600071 0.13096055 -344.75878 0 93600 -344.75878 -344.75878 0.029239239 0.057511185 0.022606866 0.0075996656 -344.75878 0 93700 -344.75878 -344.75878 -0.065058695 -0.080182328 -0.056354071 -0.058639686 -344.75878 0 93775 -344.75878 -344.75878 0.0048471333 0.008642049 0.0014026394 0.0044967114 -344.75878 0 Loop time of 3.06426 on 1 procs for 812 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -344.758579816 -344.758782769 -344.758782769 Force two-norm initial, final = 0.315204 1.23825e-05 Force max component initial, final = 0.227293 1.05997e-05 Final line search alpha, max atom move = 1 1.05997e-05 Iterations, force evaluations = 812 1624 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.7963 | 2.7963 | 2.7963 | 0.0 | 91.25 Neigh | 0.057981 | 0.057981 | 0.057981 | 0.0 | 1.89 Comm | 0.056027 | 0.056027 | 0.056027 | 0.0 | 1.83 Output | 0.00033331 | 0.00033331 | 0.00033331 | 0.0 | 0.01 Modify | 0.0015821 | 0.0015821 | 0.0015821 | 0.0 | 0.05 Other | | 0.1521 | | | 4.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5889 ave 5889 max 5889 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35858 ave 35858 max 35858 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35858 Ave neighs/atom = 309.121 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 : 93775 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 93775 -344.7991 -344.7991 -65.511302 249.20781 -176.38518 -269.35654 -344.7991 0 93800 -344.79956 -344.79956 -4.3033624 10.416795 -17.949675 -5.3772071 -344.79956 0 93900 -344.7996 -344.7996 -7.8120125 -8.5079045 -5.2694747 -9.6586582 -344.7996 0 94000 -344.7996 -344.7996 0.041951148 0.59645005 -0.25495188 -0.21564473 -344.7996 0 94100 -344.7996 -344.7996 0.15993433 0.33447531 0.19024753 -0.044919839 -344.7996 0 94200 -344.7996 -344.7996 -0.029608906 -0.013971004 -0.051420336 -0.023435378 -344.7996 0 94206 -344.7996 -344.7996 -0.0049676315 -0.0030156637 0.0059093325 -0.017796563 -344.7996 0 Loop time of 1.63017 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 = energy tolerance Energy initial, next-to-last, final = -344.799102581 -344.799604424 -344.799604424 Force two-norm initial, final = 0.508759 2.70403e-05 Force max component initial, final = 0.330399 2.18309e-05 Final line search alpha, max atom move = 1 2.18309e-05 Iterations, force evaluations = 431 862 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4648 | 1.4648 | 1.4648 | 0.0 | 89.86 Neigh | 0.052876 | 0.052876 | 0.052876 | 0.0 | 3.24 Comm | 0.030014 | 0.030014 | 0.030014 | 0.0 | 1.84 Output | 0.00018787 | 0.00018787 | 0.00018787 | 0.0 | 0.01 Modify | 0.00083661 | 0.00083661 | 0.00083661 | 0.0 | 0.05 Other | | 0.08142 | | | 4.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5880 ave 5880 max 5880 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35870 ave 35870 max 35870 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35870 Ave neighs/atom = 309.224 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 : 94206 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 94206 -344.85225 -344.85225 -81.888763 352.5323 -243.29749 -354.90111 -344.85225 0 94300 -344.85311 -344.85311 -0.70793888 -1.9677804 -1.3706611 1.2146248 -344.85311 0 94400 -344.85312 -344.85312 1.6249821 4.4388918 1.5499152 -1.1138606 -344.85312 0 94500 -344.85312 -344.85312 -0.39172937 -0.59191897 0.1993016 -0.78257075 -344.85312 0 94600 -344.85312 -344.85312 0.18887969 0.10624883 0.3627813 0.097608943 -344.85312 0 94700 -344.85312 -344.85312 -0.075188367 -0.093962611 -0.088469715 -0.043132773 -344.85312 0 94800 -344.85312 -344.85312 0.073462335 0.088321214 -0.034309996 0.16637579 -344.85312 0 94897 -344.85312 -344.85312 -0.020294726 -0.020162823 -0.030941126 -0.0097802276 -344.85312 0 Loop time of 2.69573 on 1 procs for 691 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -344.852254119 -344.853118838 -344.853118838 Force two-norm initial, final = 0.693757 4.78914e-05 Force max component initial, final = 0.4353 3.79528e-05 Final line search alpha, max atom move = 1 3.79528e-05 Iterations, force evaluations = 691 1382 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4216 | 2.4216 | 2.4216 | 0.0 | 89.83 Neigh | 0.074717 | 0.074717 | 0.074717 | 0.0 | 2.77 Comm | 0.0542 | 0.0542 | 0.0542 | 0.0 | 2.01 Output | 0.00022769 | 0.00022769 | 0.00022769 | 0.0 | 0.01 Modify | 0.0013406 | 0.0013406 | 0.0013406 | 0.0 | 0.05 Other | | 0.1437 | | | 5.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5879 ave 5879 max 5879 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35854 ave 35854 max 35854 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35854 Ave neighs/atom = 309.086 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 : 94897 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 94897 -344.91278 -344.91278 -84.949729 434.76316 -307.11913 -382.49321 -344.91278 0 94900 -344.91303 -344.91303 9.2268603 -75.431511 114.60943 -11.497341 -344.91303 0 95000 -344.91391 -344.91391 -1.8789536 1.1675711 -5.0607793 -1.7436526 -344.91391 0 95100 -344.91391 -344.91391 -0.46912727 -0.73165045 -0.82051108 0.14477971 -344.91391 0 95200 -344.91391 -344.91391 -0.67678876 -1.2481307 -1.1766401 0.39440452 -344.91391 0 95300 -344.91391 -344.91391 -0.073147349 -0.16804014 -0.064397692 0.012995787 -344.91391 0 95400 -344.91391 -344.91391 0.075910629 0.23268476 0.054610443 -0.059563316 -344.91391 0 95500 -344.91391 -344.91391 -0.035708287 -0.073646376 0.0078087519 -0.041287238 -344.91391 0 95600 -344.91391 -344.91391 -0.002310921 -0.0095617013 -0.0036014325 0.0062303707 -344.91391 0 95700 -344.91391 -344.91391 -0.0024418206 -0.021462194 0.004614515 0.009522217 -344.91391 0 95800 -344.91391 -344.91391 1.4783484e-07 5.7000368e-08 1.6728082e-07 2.1922332e-07 -344.91391 0 95871 -344.91391 -344.91391 1.1253805e-08 3.3674719e-10 -1.5420924e-08 4.8845592e-08 -344.91391 0 Loop time of 3.68204 on 1 procs for 974 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -344.912775713 -344.913914386 -344.913914386 Force two-norm initial, final = 0.816193 1.5741e-10 Force max component initial, final = 0.533209 5.99154e-11 Final line search alpha, max atom move = 1 5.99154e-11 Iterations, force evaluations = 974 1948 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.326 | 3.326 | 3.326 | 0.0 | 90.33 Neigh | 0.09298 | 0.09298 | 0.09298 | 0.0 | 2.53 Comm | 0.068495 | 0.068495 | 0.068495 | 0.0 | 1.86 Output | 0.00037909 | 0.00037909 | 0.00037909 | 0.0 | 0.01 Modify | 0.0019178 | 0.0019178 | 0.0019178 | 0.0 | 0.05 Other | | 0.1923 | | | 5.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5886 ave 5886 max 5886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35866 ave 35866 max 35866 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35866 Ave neighs/atom = 309.19 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 : 95871 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 95871 -344.97317 -344.97317 -92.417887 480.02173 -374.6192 -382.65619 -344.97317 0 95900 -344.97424 -344.97424 -9.9796415 41.993084 -75.042638 3.1106291 -344.97424 0 96000 -344.97432 -344.97432 7.623602 0.86275264 10.925645 11.082408 -344.97432 0 96100 -344.97433 -344.97433 -2.6025769 -3.1500967 0.041976424 -4.6996105 -344.97433 0 96200 -344.97433 -344.97433 -0.20253236 -0.055406666 0.021705661 -0.57389607 -344.97433 0 96300 -344.97433 -344.97433 -0.19838225 0.098298643 -0.14128685 -0.55215854 -344.97433 0 96400 -344.97433 -344.97433 -0.11564749 -0.17418952 -0.0082174935 -0.16453547 -344.97433 0 96500 -344.97433 -344.97433 -0.043733021 -0.06932613 -0.018471418 -0.043401515 -344.97433 0 96600 -344.97433 -344.97433 -0.013502219 0.0078319079 -0.026855417 -0.021483148 -344.97433 0 96608 -344.97433 -344.97433 -0.018018124 -0.024472515 -0.036732563 0.0071507061 -344.97433 0 Loop time of 2.79881 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 = -344.973173797 -344.974325523 -344.974325523 Force two-norm initial, final = 0.893122 5.65145e-05 Force max component initial, final = 0.588695 4.50557e-05 Final line search alpha, max atom move = 1 4.50557e-05 Iterations, force evaluations = 737 1474 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4968 | 2.4968 | 2.4968 | 0.0 | 89.21 Neigh | 0.10427 | 0.10427 | 0.10427 | 0.0 | 3.73 Comm | 0.051633 | 0.051633 | 0.051633 | 0.0 | 1.84 Output | 0.00031877 | 0.00031877 | 0.00031877 | 0.0 | 0.01 Modify | 0.0014119 | 0.0014119 | 0.0014119 | 0.0 | 0.05 Other | | 0.1444 | | | 5.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5878 ave 5878 max 5878 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35874 ave 35874 max 35874 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35874 Ave neighs/atom = 309.259 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 : 96608 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 96608 -345.0239 -345.0239 -84.288638 493.74277 -421.13059 -325.47809 -345.0239 0 96700 -345.0248 -345.0248 -6.1773551 -12.105184 -0.41119601 -6.0156854 -345.0248 0 96800 -345.02481 -345.02481 0.71314827 -0.33169995 0.24928371 2.2218611 -345.02481 0 96900 -345.02481 -345.02481 -0.12110846 0.08740557 -0.10312759 -0.34760335 -345.02481 0 97000 -345.02481 -345.02481 0.00087630889 -0.054239611 0.056866355 2.1827435e-06 -345.02481 0 97100 -345.02481 -345.02481 -1.635189e-05 3.4429512e-05 -7.0714615e-05 -1.2770568e-05 -345.02481 0 97200 -345.02481 -345.02481 -3.5906507e-07 3.8850598e-06 -4.5770691e-06 -3.8518589e-07 -345.02481 0 97300 -345.02481 -345.02481 -4.5382801e-08 -6.0126556e-07 6.8688588e-07 -2.2176872e-07 -345.02481 0 97311 -345.02481 -345.02481 2.9134875e-07 4.7963134e-07 5.2567547e-07 -1.3126056e-07 -345.02481 0 Loop time of 2.64229 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 = -345.023902592 -345.02480557 -345.02480557 Force two-norm initial, final = 0.89818 9.26967e-10 Force max component initial, final = 0.605468 6.4476e-10 Final line search alpha, max atom move = 1 6.4476e-10 Iterations, force evaluations = 703 1406 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3698 | 2.3698 | 2.3698 | 0.0 | 89.69 Neigh | 0.090423 | 0.090423 | 0.090423 | 0.0 | 3.42 Comm | 0.048678 | 0.048678 | 0.048678 | 0.0 | 1.84 Output | 0.00026178 | 0.00026178 | 0.00026178 | 0.0 | 0.01 Modify | 0.0013659 | 0.0013659 | 0.0013659 | 0.0 | 0.05 Other | | 0.1318 | | | 4.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5878 ave 5878 max 5878 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35878 ave 35878 max 35878 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35878 Ave neighs/atom = 309.293 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 : 97311 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 97311 -345.05431 -345.05431 -48.430998 495.11583 -446.91822 -193.4906 -345.05431 0 97400 -345.05478 -345.05478 -1.5418027 1.4621065 -2.4240586 -3.6634559 -345.05478 0 97500 -345.05478 -345.05478 1.2167936 1.8769808 2.294694 -0.52129389 -345.05478 0 97600 -345.05478 -345.05478 0.043480249 0.51148251 0.33752311 -0.71856487 -345.05478 0 97700 -345.05478 -345.05478 0.010523044 -0.17162747 0.13798298 0.065213622 -345.05478 0 97800 -345.05478 -345.05478 0.0026939334 0.0013458222 -0.0020188368 0.0087548147 -345.05478 0 97847 -345.05478 -345.05478 -0.00024067388 0.00012558846 0.00014089607 -0.00098850616 -345.05478 0 Loop time of 2.03478 on 1 procs for 536 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -345.054312302 -345.054783636 -345.054783636 Force two-norm initial, final = 0.854675 1.31564e-06 Force max component initial, final = 0.607101 1.21214e-06 Final line search alpha, max atom move = 1 1.21214e-06 Iterations, force evaluations = 536 1072 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.832 | 1.832 | 1.832 | 0.0 | 90.03 Neigh | 0.059903 | 0.059903 | 0.059903 | 0.0 | 2.94 Comm | 0.036601 | 0.036601 | 0.036601 | 0.0 | 1.80 Output | 0.00019407 | 0.00019407 | 0.00019407 | 0.0 | 0.01 Modify | 0.001116 | 0.001116 | 0.001116 | 0.0 | 0.05 Other | | 0.105 | | | 5.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5878 ave 5878 max 5878 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35878 ave 35878 max 35878 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35878 Ave neighs/atom = 309.293 Neighbor list builds = 52 Dangerous builds = 30 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 97847 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 97847 -345.05396 -345.05396 5.7759686 469.59866 -457.8644 5.5936456 -345.05396 0 97900 -345.05419 -345.05419 0.96150518 1.1667432 0.75166803 0.96610431 -345.05419 0 98000 -345.05419 -345.05419 -0.53861577 -6.3707608 -4.5456068 9.3005204 -345.05419 0 98100 -345.05419 -345.05419 -1.0867303 0.17302329 -0.64978247 -2.7834317 -345.05419 0 98200 -345.05419 -345.05419 0.041363558 -0.066989568 -0.30357718 0.49465742 -345.05419 0 98300 -345.05419 -345.05419 0.0018903886 0.023126606 -0.013689441 -0.0037659995 -345.05419 0 98391 -345.05419 -345.05419 -5.3541479e-06 -6.4745037e-05 0.00015038469 -0.00010170209 -345.05419 0 Loop time of 2.01755 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 = -345.053964626 -345.054189248 -345.054189248 Force two-norm initial, final = 0.804565 2.62872e-07 Force max component initial, final = 0.575784 1.84453e-07 Final line search alpha, max atom move = 1 1.84453e-07 Iterations, force evaluations = 544 1088 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8435 | 1.8435 | 1.8435 | 0.0 | 91.38 Neigh | 0.025268 | 0.025268 | 0.025268 | 0.0 | 1.25 Comm | 0.036533 | 0.036533 | 0.036533 | 0.0 | 1.81 Output | 0.00019002 | 0.00019002 | 0.00019002 | 0.0 | 0.01 Modify | 0.0010517 | 0.0010517 | 0.0010517 | 0.0 | 0.05 Other | | 0.111 | | | 5.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5869 ave 5869 max 5869 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35878 ave 35878 max 35878 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35878 Ave neighs/atom = 309.293 Neighbor list builds = 22 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 98391 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 98391 -345.0146 -345.0146 62.604624 381.98525 -452.41109 258.23971 -345.0146 0 98400 -345.01511 -345.01511 -106.70488 -135.1324 -27.694112 -157.28814 -345.01511 0 98500 -345.01523 -345.01523 8.2376336 10.748296 12.397338 1.5672662 -345.01523 0 98600 -345.01523 -345.01523 -1.3290714 -1.530766 -1.1081123 -1.3483359 -345.01523 0 98700 -345.01523 -345.01523 -0.56290936 -0.76891489 -0.59815468 -0.32165851 -345.01523 0 98800 -345.01523 -345.01523 0.030151316 0.12773309 -0.27029136 0.23301222 -345.01523 0 98900 -345.01523 -345.01523 0.098502514 0.024963253 0.11245674 0.15808755 -345.01523 0 99000 -345.01523 -345.01523 -0.052266383 -0.11214062 0.18215542 -0.22681396 -345.01523 0 99100 -345.01523 -345.01523 -0.0066310491 0.032051415 -0.18354881 0.13160425 -345.01523 0 99200 -345.01523 -345.01523 -7.3159283e-06 -2.1546963e-05 -3.8415731e-06 3.4407509e-06 -345.01523 0 99300 -345.01523 -345.01523 -5.2377004e-06 -8.5029124e-06 -1.0248108e-05 3.0379193e-06 -345.01523 0 99400 -345.01523 -345.01523 1.6274413e-08 1.1380672e-08 -1.0517468e-08 4.7960035e-08 -345.01523 0 99500 -345.01523 -345.01523 -2.7490157e-10 -4.692215e-09 -3.9641157e-09 7.831626e-09 -345.01523 0 99600 -345.01523 -345.01523 -4.2735251e-09 -8.9542904e-09 -7.4327795e-10 -3.123007e-09 -345.01523 0 99609 -345.01523 -345.01523 -9.0537344e-10 -1.8957481e-09 -2.8034895e-10 -5.4002327e-10 -345.01523 0 Loop time of 4.54192 on 1 procs for 1218 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -345.014597668 -345.01522927 -345.01522927 Force two-norm initial, final = 0.798184 3.00983e-12 Force max component initial, final = 0.554713 2.32395e-12 Final line search alpha, max atom move = 1 2.32395e-12 Iterations, force evaluations = 1218 2436 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.155 | 4.155 | 4.155 | 0.0 | 91.48 Neigh | 0.069155 | 0.069155 | 0.069155 | 0.0 | 1.52 Comm | 0.084113 | 0.084113 | 0.084113 | 0.0 | 1.85 Output | 0.00049686 | 0.00049686 | 0.00049686 | 0.0 | 0.01 Modify | 0.0027869 | 0.0027869 | 0.0027869 | 0.0 | 0.06 Other | | 0.2304 | | | 5.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5878 ave 5878 max 5878 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35878 ave 35878 max 35878 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35878 Ave neighs/atom = 309.293 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 : 99609 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 99609 -344.93241 -344.93241 133.09364 276.71933 -422.56849 545.13009 -344.93241 0 99700 -344.93446 -344.93446 1.9985684 1.6154569 2.2562722 2.123976 -344.93446 0 99800 -344.93447 -344.93447 1.0593272 -1.405994 3.3185228 1.2654528 -344.93447 0 99900 -344.93447 -344.93447 1.0599178 0.69914903 0.84090141 1.6397029 -344.93447 0 100000 -344.93447 -344.93447 0.27819637 0.87808238 0.56109762 -0.60459089 -344.93447 0 100100 -344.93447 -344.93447 -0.046179865 -0.60977852 -0.34696184 0.81820077 -344.93447 0 100200 -344.93447 -344.93447 0.075018904 0.06634451 0.083733933 0.074978268 -344.93447 0 100300 -344.93447 -344.93447 8.3642648e-05 -0.00011995011 -0.00044284335 0.0008137214 -344.93447 0 100400 -344.93447 -344.93447 1.0175364e-06 1.7816883e-06 1.7510976e-07 1.0958111e-06 -344.93447 0 100483 -344.93447 -344.93447 2.9502767e-09 -1.4025858e-08 -3.2216737e-08 5.5093425e-08 -344.93447 0 Loop time of 3.3357 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 = -344.932411383 -344.934474349 -344.934474349 Force two-norm initial, final = 0.933294 8.27763e-11 Force max component initial, final = 0.668438 6.75468e-11 Final line search alpha, max atom move = 1 6.75468e-11 Iterations, force evaluations = 874 1748 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.0217 | 3.0217 | 3.0217 | 0.0 | 90.59 Neigh | 0.087422 | 0.087422 | 0.087422 | 0.0 | 2.62 Comm | 0.060392 | 0.060392 | 0.060392 | 0.0 | 1.81 Output | 0.0003221 | 0.0003221 | 0.0003221 | 0.0 | 0.01 Modify | 0.0017011 | 0.0017011 | 0.0017011 | 0.0 | 0.05 Other | | 0.1641 | | | 4.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5830 ave 5830 max 5830 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35858 ave 35858 max 35858 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35858 Ave neighs/atom = 309.121 Neighbor list builds = 76 Dangerous builds = 41 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 100483 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 100483 -344.80967 -344.80967 195.54445 134.75629 -372.51542 824.39249 -344.80967 0 100500 -344.81338 -344.81338 -173.30427 -64.135009 -354.56246 -101.21536 -344.81338 0 100600 -344.81405 -344.81405 -1.5416684 -6.0142887 0.18379839 1.2054851 -344.81405 0 100700 -344.81405 -344.81405 -0.340853 -0.089353259 -0.6084011 -0.32480464 -344.81405 0 100800 -344.81405 -344.81405 0.15669103 -0.29732785 -0.40888808 1.176289 -344.81405 0 100900 -344.81405 -344.81405 -0.010035353 0.033574328 0.18409966 -0.24778004 -344.81405 0 101000 -344.81405 -344.81405 -0.015427809 -0.17076586 -0.099400594 0.22388302 -344.81405 0 101100 -344.81405 -344.81405 0.069715732 0.11986147 0.099516244 -0.010230519 -344.81405 0 101200 -344.81405 -344.81405 0.00013182828 0.010669694 0.012556343 -0.022830552 -344.81405 0 101300 -344.81405 -344.81405 0.0015602576 -0.0027121636 0.0057718981 0.0016210383 -344.81405 0 101400 -344.81405 -344.81405 4.0361649e-06 4.1786449e-06 4.3918944e-06 3.5379555e-06 -344.81405 0 101500 -344.81405 -344.81405 1.0086471e-06 1.9192721e-06 4.7216161e-07 6.3450773e-07 -344.81405 0 101600 -344.81405 -344.81405 -1.3626717e-07 -4.3233596e-08 -1.8047488e-07 -1.8509304e-07 -344.81405 0 101650 -344.81405 -344.81405 2.5949811e-09 7.3302716e-09 1.9563723e-09 -1.5017006e-09 -344.81405 0 Loop time of 4.4701 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 = -344.809672479 -344.814054581 -344.814054581 Force two-norm initial, final = 1.16187 1.28619e-11 Force max component initial, final = 1.011 8.99098e-12 Final line search alpha, max atom move = 1 8.99098e-12 Iterations, force evaluations = 1167 2334 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.0593 | 4.0593 | 4.0593 | 0.0 | 90.81 Neigh | 0.085477 | 0.085477 | 0.085477 | 0.0 | 1.91 Comm | 0.080553 | 0.080553 | 0.080553 | 0.0 | 1.80 Output | 0.00050926 | 0.00050926 | 0.00050926 | 0.0 | 0.01 Modify | 0.0022662 | 0.0022662 | 0.0022662 | 0.0 | 0.05 Other | | 0.242 | | | 5.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5880 ave 5880 max 5880 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35878 ave 35878 max 35878 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35878 Ave neighs/atom = 309.293 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 : 101650 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 101650 -344.65413 -344.65413 256.14775 5.7452496 -322.23409 1084.9321 -344.65413 0 101700 -344.66078 -344.66078 11.428022 -7.692427 15.521947 26.454547 -344.66078 0 101800 -344.66129 -344.66129 -1.2697421 2.5032803 -7.0733634 0.76085669 -344.66129 0 101900 -344.66131 -344.66131 0.096188152 0.04749071 -0.50812555 0.7491993 -344.66131 0 102000 -344.66131 -344.66131 1.2476276 1.7303727 2.9930892 -0.98057906 -344.66131 0 102100 -344.66131 -344.66131 0.049098948 0.067859963 -0.16266787 0.24210475 -344.66131 0 102200 -344.66131 -344.66131 -0.0025985581 -0.0032104249 -0.0018395318 -0.0027457175 -344.66131 0 102300 -344.66131 -344.66131 8.718218e-05 0.00019031307 4.6324689e-05 2.4908776e-05 -344.66131 0 102335 -344.66131 -344.66131 1.0027471e-06 1.239181e-06 1.7370404e-06 3.2019998e-08 -344.66131 0 Loop time of 2.7215 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 = -344.65412855 -344.661307966 -344.661307966 Force two-norm initial, final = 1.4423 5.34018e-09 Force max component initial, final = 1.33077 2.13154e-09 Final line search alpha, max atom move = 1 2.13154e-09 Iterations, force evaluations = 685 1370 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3724 | 2.3724 | 2.3724 | 0.0 | 87.17 Neigh | 0.16516 | 0.16516 | 0.16516 | 0.0 | 6.07 Comm | 0.053566 | 0.053566 | 0.053566 | 0.0 | 1.97 Output | 0.00027227 | 0.00027227 | 0.00027227 | 0.0 | 0.01 Modify | 0.0013108 | 0.0013108 | 0.0013108 | 0.0 | 0.05 Other | | 0.1288 | | | 4.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5881 ave 5881 max 5881 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35866 ave 35866 max 35866 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35866 Ave neighs/atom = 309.19 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 : 102335 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 102335 -344.47715 -344.47715 291.41677 -117.77137 -270.71698 1262.7387 -344.47715 0 102400 -344.48637 -344.48637 15.511408 29.986913 21.655395 -5.108084 -344.48637 0 102500 -344.4866 -344.4866 3.4541853 3.7497238 0.51875098 6.0940811 -344.4866 0 102600 -344.4866 -344.4866 -0.39513656 -1.534354 -1.6405872 1.9895315 -344.4866 0 102700 -344.4866 -344.4866 0.10681958 1.2114579 -2.164484 1.2734849 -344.4866 0 102800 -344.4866 -344.4866 0.19637196 0.27221056 0.19166363 0.12524168 -344.4866 0 102900 -344.4866 -344.4866 -0.025528354 -0.0075623129 -0.0034845877 -0.06553816 -344.4866 0 103000 -344.4866 -344.4866 -0.011628105 -0.028434831 -0.032612596 0.026163111 -344.4866 0 103100 -344.4866 -344.4866 -0.0011492506 -0.0013069869 -0.0011453626 -0.00099540223 -344.4866 0 103200 -344.4866 -344.4866 -5.901685e-06 -0.00012402213 0.00013195135 -2.5634275e-05 -344.4866 0 103207 -344.4866 -344.4866 4.6214756e-07 2.4295182e-07 1.9207238e-06 -7.7723297e-07 -344.4866 0 Loop time of 3.38035 on 1 procs for 872 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -344.47715244 -344.486599482 -344.486599482 Force two-norm initial, final = 1.65454 2.5307e-08 Force max component initial, final = 1.54929 5.83491e-09 Final line search alpha, max atom move = 1 5.83491e-09 Iterations, force evaluations = 872 1744 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.0415 | 3.0415 | 3.0415 | 0.0 | 89.98 Neigh | 0.10637 | 0.10637 | 0.10637 | 0.0 | 3.15 Comm | 0.062758 | 0.062758 | 0.062758 | 0.0 | 1.86 Output | 0.00036287 | 0.00036287 | 0.00036287 | 0.0 | 0.01 Modify | 0.0016792 | 0.0016792 | 0.0016792 | 0.0 | 0.05 Other | | 0.1677 | | | 4.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5890 ave 5890 max 5890 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35842 ave 35842 max 35842 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35842 Ave neighs/atom = 308.983 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 : 103207 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 103207 -344.28991 -344.28991 332.31234 -193.45762 -208.05905 1398.4537 -344.28991 0 103300 -344.30075 -344.30075 2.3904651 4.0990206 7.5678855 -4.4955107 -344.30075 0 103400 -344.30083 -344.30083 -2.2047369 -2.9182933 -0.46679409 -3.2291235 -344.30083 0 103500 -344.30083 -344.30083 0.42579583 -0.048915277 0.2938137 1.0324891 -344.30083 0 103600 -344.30083 -344.30083 2.4724473 2.4696282 3.2398026 1.7079111 -344.30083 0 103700 -344.30084 -344.30084 0.012540817 -0.00097003645 0.040570261 -0.0019777721 -344.30084 0 103800 -344.30084 -344.30084 -0.0023920196 -0.0040635052 0.0009333244 -0.0040458781 -344.30084 0 103900 -344.30084 -344.30084 0.00046813959 0.00074259269 0.00030251638 0.00035930968 -344.30084 0 104000 -344.30084 -344.30084 -4.0444572e-11 -1.2070966e-08 -2.9971957e-09 1.4946828e-08 -344.30084 0 104044 -344.30084 -344.30084 3.8431015e-09 -1.0577518e-08 3.3807728e-09 1.8726049e-08 -344.30084 0 Loop time of 3.27653 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 = -344.289909277 -344.300835065 -344.300835065 Force two-norm initial, final = 1.81878 4.99473e-11 Force max component initial, final = 1.71635 2.2978e-11 Final line search alpha, max atom move = 1 2.2978e-11 Iterations, force evaluations = 837 1674 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.9074 | 2.9074 | 2.9074 | 0.0 | 88.73 Neigh | 0.14724 | 0.14724 | 0.14724 | 0.0 | 4.49 Comm | 0.060415 | 0.060415 | 0.060415 | 0.0 | 1.84 Output | 0.00029159 | 0.00029159 | 0.00029159 | 0.0 | 0.01 Modify | 0.0016313 | 0.0016313 | 0.0016313 | 0.0 | 0.05 Other | | 0.1595 | | | 4.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5890 ave 5890 max 5890 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35798 ave 35798 max 35798 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35798 Ave neighs/atom = 308.603 Neighbor list builds = 124 Dangerous builds = 74 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 104044 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 104044 -344.10264 -344.10264 332.38103 -266.0827 -161.29187 1424.5177 -344.10264 0 104100 -344.11332 -344.11332 5.4582001 14.671249 25.266683 -23.563331 -344.11332 0 104200 -344.11374 -344.11374 -0.83302228 3.8715699 -1.7803565 -4.5902802 -344.11374 0 104300 -344.11374 -344.11374 0.40584612 0.86381688 0.46795454 -0.11423306 -344.11374 0 104400 -344.11374 -344.11374 -0.1601017 -0.25235065 -0.12678124 -0.10117321 -344.11374 0 104500 -344.11374 -344.11374 -0.04622311 -0.083718007 -0.076041846 0.021090522 -344.11374 0 104600 -344.11374 -344.11374 -0.0025860351 0.006444811 0.013741459 -0.027944375 -344.11374 0 104700 -344.11374 -344.11374 0.042086896 0.037394503 0.030227827 0.058638356 -344.11374 0 104800 -344.11374 -344.11374 -5.5147915e-05 0.00046542744 0.00022832772 -0.0008591989 -344.11374 0 104900 -344.11374 -344.11374 -6.2671053e-06 -7.6122661e-06 -9.4712061e-06 -1.7178436e-06 -344.11374 0 104988 -344.11374 -344.11374 -1.3481156e-07 -5.4225521e-08 1.8252591e-07 -5.3273505e-07 -344.11374 0 Loop time of 3.81748 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 = -344.102635595 -344.113743249 -344.113743249 Force two-norm initial, final = 1.85801 6.98241e-10 Force max component initial, final = 1.74898 6.53951e-10 Final line search alpha, max atom move = 1 6.53951e-10 Iterations, force evaluations = 944 1888 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.3996 | 3.3996 | 3.3996 | 0.0 | 89.05 Neigh | 0.14722 | 0.14722 | 0.14722 | 0.0 | 3.86 Comm | 0.087993 | 0.087993 | 0.087993 | 0.0 | 2.31 Output | 0.00038362 | 0.00038362 | 0.00038362 | 0.0 | 0.01 Modify | 0.0018587 | 0.0018587 | 0.0018587 | 0.0 | 0.05 Other | | 0.1804 | | | 4.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5890 ave 5890 max 5890 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35782 ave 35782 max 35782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35782 Ave neighs/atom = 308.466 Neighbor list builds = 124 Dangerous builds = 74 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 104988 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 104988 -343.92336 -343.92336 318.87567 -307.05243 -128.40594 1392.0854 -343.92336 0 105000 -343.93157 -343.93157 143.46537 4.9184971 229.1946 196.28301 -343.93157 0 105100 -343.93366 -343.93366 -35.759864 -64.025292 -1.4025807 -41.851719 -343.93366 0 105200 -343.93372 -343.93372 -0.47314245 3.3516791 -0.64124507 -4.1298613 -343.93372 0 105300 -343.93372 -343.93372 -0.20289864 -1.0559493 0.10809907 0.3391543 -343.93372 0 105400 -343.93372 -343.93372 0.16838337 0.029937751 -0.3903924 0.86560475 -343.93372 0 105500 -343.93372 -343.93372 0.28958294 0.23412307 0.4090156 0.22561017 -343.93372 0 105600 -343.93372 -343.93372 -0.035891351 0.10443775 -0.09757133 -0.11454047 -343.93372 0 105675 -343.93372 -343.93372 -0.022884645 -0.067229139 0.0050435496 -0.0064683472 -343.93372 0 Loop time of 3.01621 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 = -343.923364021 -343.933721287 -343.933721287 Force two-norm initial, final = 1.82258 9.83389e-05 Force max component initial, final = 1.70981 8.26223e-05 Final line search alpha, max atom move = 1 8.26223e-05 Iterations, force evaluations = 687 1374 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.6303 | 2.6303 | 2.6303 | 0.0 | 87.21 Neigh | 0.17516 | 0.17516 | 0.17516 | 0.0 | 5.81 Comm | 0.060626 | 0.060626 | 0.060626 | 0.0 | 2.01 Output | 0.00027752 | 0.00027752 | 0.00027752 | 0.0 | 0.01 Modify | 0.0014002 | 0.0014002 | 0.0014002 | 0.0 | 0.05 Other | | 0.1484 | | | 4.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5890 ave 5890 max 5890 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35758 ave 35758 max 35758 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35758 Ave neighs/atom = 308.259 Neighbor list builds = 138 Dangerous builds = 81 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 105675 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 105675 -343.75821 -343.75821 297.1497 -321.37532 -94.629727 1307.4541 -343.75821 0 105700 -343.76632 -343.76632 17.279653 0.016940562 33.637977 18.184042 -343.76632 0 105800 -343.7671 -343.7671 8.5058838 11.6929 28.400926 -14.576175 -343.7671 0 105900 -343.76715 -343.76715 0.49546885 1.9395811 -1.7242228 1.2710483 -343.76715 0 106000 -343.76715 -343.76715 -2.1158853 -5.1206033 -2.1196351 0.89258237 -343.76715 0 106100 -343.76715 -343.76715 0.2586616 0.2002227 0.079230472 0.49653163 -343.76715 0 106200 -343.76715 -343.76715 -0.023111201 -0.020903465 -0.021934745 -0.026495394 -343.76715 0 106300 -343.76715 -343.76715 0.012140686 -0.012137871 0.00014800738 0.048411923 -343.76715 0 106400 -343.76715 -343.76715 0.0010629634 -0.001215615 0.001907635 0.0024968701 -343.76715 0 106500 -343.76715 -343.76715 -0.00023351983 -0.00027528668 -0.00032475392 -0.00010051888 -343.76715 0 106600 -343.76715 -343.76715 1.4055249e-06 -3.6670083e-06 -3.0172534e-06 1.0900837e-05 -343.76715 0 106660 -343.76715 -343.76715 -3.2703951e-08 -6.9870721e-06 4.8840898e-06 2.0048705e-06 -343.76715 0 Loop time of 4.39387 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 = -343.758212684 -343.767151136 -343.767151136 Force two-norm initial, final = 1.71739 1.08702e-08 Force max component initial, final = 1.60648 8.5899e-09 Final line search alpha, max atom move = 1 8.5899e-09 Iterations, force evaluations = 985 1970 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.8458 | 3.8458 | 3.8458 | 0.0 | 87.53 Neigh | 0.25937 | 0.25937 | 0.25937 | 0.0 | 5.90 Comm | 0.079719 | 0.079719 | 0.079719 | 0.0 | 1.81 Output | 0.0003829 | 0.0003829 | 0.0003829 | 0.0 | 0.01 Modify | 0.0019948 | 0.0019948 | 0.0019948 | 0.0 | 0.05 Other | | 0.2066 | | | 4.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5890 ave 5890 max 5890 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35754 ave 35754 max 35754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35754 Ave neighs/atom = 308.224 Neighbor list builds = 205 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 : 106660 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 106660 -343.61155 -343.61155 261.43583 -323.38842 -71.012587 1178.7085 -343.61155 0 106700 -343.61842 -343.61842 -88.479642 -73.286161 51.33133 -243.48409 -343.61842 0 106800 -343.61869 -343.61869 22.841907 27.941042 1.071892 39.512786 -343.61869 0 106900 -343.6187 -343.6187 2.4245449 4.6396982 0.23357636 2.4003603 -343.6187 0 107000 -343.6187 -343.6187 -1.6403579 -1.7438708 -1.088502 -2.0887008 -343.6187 0 107100 -343.6187 -343.6187 0.0099595317 -0.32286038 0.64560958 -0.2928706 -343.6187 0 107200 -343.6187 -343.6187 -0.0028750537 0.0030950555 0.0063611726 -0.018081389 -343.6187 0 107300 -343.6187 -343.6187 0.00038510598 0.0012249112 -0.00025271531 0.00018312203 -343.6187 0 107400 -343.6187 -343.6187 1.0432716e-06 0.00027561963 -0.00024408809 -2.8401729e-05 -343.6187 0 107500 -343.6187 -343.6187 2.373177e-09 5.5048782e-09 4.6616554e-09 -3.0470027e-09 -343.6187 0 107600 -343.6187 -343.6187 3.1902798e-10 -1.1466923e-09 -1.3048212e-09 3.4085975e-09 -343.6187 0 107614 -343.6187 -343.6187 6.4830884e-10 -1.5976917e-10 -8.5907133e-10 2.963767e-09 -343.6187 0 Loop time of 4.41013 on 1 procs for 954 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.611550444 -343.618702864 -343.618702864 Force two-norm initial, final = 1.55665 4.58303e-12 Force max component initial, final = 1.44882 3.64255e-12 Final line search alpha, max atom move = 1 3.64255e-12 Iterations, force evaluations = 954 1908 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.912 | 3.912 | 3.912 | 0.0 | 88.71 Neigh | 0.19542 | 0.19542 | 0.19542 | 0.0 | 4.43 Comm | 0.082543 | 0.082543 | 0.082543 | 0.0 | 1.87 Output | 0.00040221 | 0.00040221 | 0.00040221 | 0.0 | 0.01 Modify | 0.0019052 | 0.0019052 | 0.0019052 | 0.0 | 0.04 Other | | 0.2178 | | | 4.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5881 ave 5881 max 5881 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35719 ave 35719 max 35719 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35719 Ave neighs/atom = 307.922 Neighbor list builds = 138 Dangerous builds = 81 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 107614 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 107614 -343.48603 -343.48603 238.74892 -268.06543 -42.861363 1027.1735 -343.48603 0 107700 -343.49134 -343.49134 -11.756182 -6.4666714 -18.514152 -10.287723 -343.49134 0 107800 -343.49138 -343.49138 -0.77826763 -0.40966173 0.80891441 -2.7340556 -343.49138 0 107900 -343.49138 -343.49138 -0.47445901 -0.44665256 -0.10626754 -0.87045693 -343.49138 0 108000 -343.49138 -343.49138 0.20528785 0.21959039 0.17230709 0.22396606 -343.49138 0 108100 -343.49138 -343.49138 0.053117609 -0.065478551 -0.09635148 0.32118286 -343.49138 0 108200 -343.49138 -343.49138 0.0021297606 0.010541374 0.044391563 -0.048543656 -343.49138 0 108300 -343.49138 -343.49138 -0.023832547 -0.083164579 -0.03632715 0.047994087 -343.49138 0 108400 -343.49138 -343.49138 -3.3554428e-05 -3.7078784e-05 0.00018388351 -0.00024746801 -343.49138 0 108500 -343.49138 -343.49138 -3.4729398e-05 -2.7332468e-05 -4.973097e-05 -2.7124756e-05 -343.49138 0 108600 -343.49138 -343.49138 -1.6297654e-07 -1.4830588e-07 -2.4180915e-07 -9.881457e-08 -343.49138 0 108652 -343.49138 -343.49138 2.5889239e-08 -1.2468019e-08 7.6251857e-08 1.388388e-08 -343.49138 0 Loop time of 4.4505 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 = -343.486028012 -343.491380614 -343.491380614 Force two-norm initial, final = 1.35054 9.70851e-11 Force max component initial, final = 1.26298 9.37799e-11 Final line search alpha, max atom move = 1 9.37799e-11 Iterations, force evaluations = 1038 2076 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.9889 | 3.9889 | 3.9889 | 0.0 | 89.63 Neigh | 0.12831 | 0.12831 | 0.12831 | 0.0 | 2.88 Comm | 0.091233 | 0.091233 | 0.091233 | 0.0 | 2.05 Output | 0.00043559 | 0.00043559 | 0.00043559 | 0.0 | 0.01 Modify | 0.0020459 | 0.0020459 | 0.0020459 | 0.0 | 0.05 Other | | 0.2395 | | | 5.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5879 ave 5879 max 5879 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35734 ave 35734 max 35734 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35734 Ave neighs/atom = 308.052 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 : 108652 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 108652 -343.38344 -343.38344 194.77892 -231.29938 -30.795463 846.43159 -343.38344 0 108700 -343.38688 -343.38688 -22.78441 2.0947627 -38.337779 -32.110213 -343.38688 0 108800 -343.38705 -343.38705 0.59113597 0.7756303 0.82883801 0.16893959 -343.38705 0 108900 -343.38705 -343.38705 -0.28826243 0.15039616 -2.3305888 1.3154053 -343.38705 0 109000 -343.38705 -343.38705 0.043919888 0.14017464 0.61194169 -0.62035667 -343.38705 0 109100 -343.38705 -343.38705 0.040720799 0.2069635 -0.0069995079 -0.077801595 -343.38705 0 109200 -343.38705 -343.38705 -0.021089902 0.20076538 0.070981179 -0.33501627 -343.38705 0 109300 -343.38705 -343.38705 -0.018661438 -0.023771057 -0.016345096 -0.015868161 -343.38705 0 109400 -343.38705 -343.38705 -0.00019062513 0.0063408702 0.0022594237 -0.0091721693 -343.38705 0 109496 -343.38705 -343.38705 -0.00082514724 -0.0014659987 -0.00023526559 -0.00077417744 -343.38705 0 Loop time of 3.56705 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 = -343.383437046 -343.387049923 -343.387049923 Force two-norm initial, final = 1.11561 2.06449e-06 Force max component initial, final = 1.04107 1.80377e-06 Final line search alpha, max atom move = 1 1.80377e-06 Iterations, force evaluations = 844 1688 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.2267 | 3.2267 | 3.2267 | 0.0 | 90.46 Neigh | 0.11244 | 0.11244 | 0.11244 | 0.0 | 3.15 Comm | 0.067476 | 0.067476 | 0.067476 | 0.0 | 1.89 Output | 0.00032496 | 0.00032496 | 0.00032496 | 0.0 | 0.01 Modify | 0.0016468 | 0.0016468 | 0.0016468 | 0.0 | 0.05 Other | | 0.1584 | | | 4.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5878 ave 5878 max 5878 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35742 ave 35742 max 35742 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35742 Ave neighs/atom = 308.121 Neighbor list builds = 94 Dangerous builds = 60 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 109496 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 109496 -343.30477 -343.30477 150.22992 -177.82125 -18.985288 647.49629 -343.30477 0 109500 -343.30613 -343.30613 -306.105 -150.03453 -459.38047 -308.89998 -343.30613 0 109600 -343.30691 -343.30691 -2.3871536 7.4416435 -12.883972 -1.7191324 -343.30691 0 109700 -343.30692 -343.30692 -2.4971242 -5.1961614 -2.9549156 0.65970431 -343.30692 0 109800 -343.30692 -343.30692 -0.015408369 -0.15415688 -0.31519102 0.42312279 -343.30692 0 109900 -343.30692 -343.30692 -0.11231479 -0.22392865 -0.31754108 0.20452536 -343.30692 0 110000 -343.30692 -343.30692 -0.0080789079 -0.0087959762 -0.014545813 -0.00089493467 -343.30692 0 110100 -343.30692 -343.30692 -0.0075202851 -0.0041387269 -0.0070128362 -0.011409292 -343.30692 0 110200 -343.30692 -343.30692 -1.6824948e-05 -0.00051753429 0.0007146081 -0.00024754866 -343.30692 0 110300 -343.30692 -343.30692 5.5339137e-08 7.7669793e-08 1.5452834e-07 -6.618072e-08 -343.30692 0 110310 -343.30692 -343.30692 2.5195267e-07 -7.0611516e-07 1.1827595e-07 1.3436972e-06 -343.30692 0 Loop time of 3.65103 on 1 procs for 814 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.304765918 -343.306923196 -343.306923196 Force two-norm initial, final = 0.853755 1.91779e-09 Force max component initial, final = 0.796595 1.65306e-09 Final line search alpha, max atom move = 1 1.65306e-09 Iterations, force evaluations = 814 1628 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.2568 | 3.2568 | 3.2568 | 0.0 | 89.20 Neigh | 0.11476 | 0.11476 | 0.11476 | 0.0 | 3.14 Comm | 0.070741 | 0.070741 | 0.070741 | 0.0 | 1.94 Output | 0.00036478 | 0.00036478 | 0.00036478 | 0.0 | 0.01 Modify | 0.0016057 | 0.0016057 | 0.0016057 | 0.0 | 0.04 Other | | 0.2067 | | | 5.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5878 ave 5878 max 5878 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35770 ave 35770 max 35770 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35770 Ave neighs/atom = 308.362 Neighbor list builds = 86 Dangerous builds = 48 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 110310 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 110310 -343.25074 -343.25074 101.75392 -123.91864 -9.8014749 438.98189 -343.25074 0 110400 -343.25176 -343.25176 -0.26437044 -7.125987 -3.0794035 9.4122792 -343.25176 0 110500 -343.25177 -343.25177 -0.69265898 -0.68703266 -1.4026484 0.011704118 -343.25177 0 110600 -343.25177 -343.25177 -0.79563692 -1.6021687 -2.0286787 1.2439366 -343.25177 0 110700 -343.25177 -343.25177 0.04044301 0.14238598 -0.021979703 0.00092275516 -343.25177 0 110746 -343.25177 -343.25177 0.0084778286 -0.011894085 0.012632102 0.02469547 -343.25177 0 Loop time of 2.01948 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 = -343.250737385 -343.251768869 -343.251768869 Force two-norm initial, final = 0.58039 5.6421e-05 Force max component initial, final = 0.540178 3.03878e-05 Final line search alpha, max atom move = 1 3.03878e-05 Iterations, force evaluations = 436 872 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7685 | 1.7685 | 1.7685 | 0.0 | 87.57 Neigh | 0.10861 | 0.10861 | 0.10861 | 0.0 | 5.38 Comm | 0.037066 | 0.037066 | 0.037066 | 0.0 | 1.84 Output | 0.00016308 | 0.00016308 | 0.00016308 | 0.0 | 0.01 Modify | 0.0009079 | 0.0009079 | 0.0009079 | 0.0 | 0.04 Other | | 0.1043 | | | 5.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5878 ave 5878 max 5878 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35770 ave 35770 max 35770 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35770 Ave neighs/atom = 308.362 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 : 110746 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 110746 -343.22167 -343.22167 54.712931 -70.839414 -2.2362482 237.21445 -343.22167 0 110800 -343.22198 -343.22198 -1.0603817 1.3796988 -0.11186786 -4.4489762 -343.22198 0 110900 -343.22199 -343.22199 -0.42662382 -0.41851406 -0.41075483 -0.45060259 -343.22199 0 111000 -343.22199 -343.22199 -0.21695697 -0.31554291 -0.22938615 -0.10594185 -343.22199 0 111100 -343.22199 -343.22199 -0.031683943 0.0035058966 -0.042134182 -0.056423544 -343.22199 0 111200 -343.22199 -343.22199 -0.10121189 -0.1681671 0.0053597553 -0.14082833 -343.22199 0 111300 -343.22199 -343.22199 -0.019618913 -0.0074938577 -0.040521138 -0.010841743 -343.22199 0 111327 -343.22199 -343.22199 0.037709505 0.034808564 -0.018202837 0.096522788 -343.22199 0 Loop time of 2.506 on 1 procs for 581 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.221668456 -343.221991744 -343.221991744 Force two-norm initial, final = 0.315178 0.000140207 Force max component initial, final = 0.29194 0.00011879 Final line search alpha, max atom move = 1 0.00011879 Iterations, force evaluations = 581 1162 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2628 | 2.2628 | 2.2628 | 0.0 | 90.30 Neigh | 0.058708 | 0.058708 | 0.058708 | 0.0 | 2.34 Comm | 0.052681 | 0.052681 | 0.052681 | 0.0 | 2.10 Output | 0.00025225 | 0.00025225 | 0.00025225 | 0.0 | 0.01 Modify | 0.004184 | 0.004184 | 0.004184 | 0.0 | 0.17 Other | | 0.1274 | | | 5.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5877 ave 5877 max 5877 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35778 ave 35778 max 35778 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35778 Ave neighs/atom = 308.431 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 : 111327 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 111327 -343.21766 -343.21766 5.7581531 -16.317594 3.1678596 30.424194 -343.21766 0 111400 -343.21768 -343.21768 0.76624931 0.78432414 1.6373774 -0.12295364 -343.21768 0 111500 -343.21768 -343.21768 0.059335317 0.17753404 -0.061160484 0.061632393 -343.21768 0 111600 -343.21768 -343.21768 -0.034554932 -0.37101892 0.22089453 0.046459603 -343.21768 0 111700 -343.21768 -343.21768 0.006172911 -0.019953355 0.03354449 0.0049275987 -343.21768 0 111800 -343.21768 -343.21768 7.3614082e-05 0.0001163643 3.2187415e-05 7.2290536e-05 -343.21768 0 111890 -343.21768 -343.21768 1.0313779e-06 8.4317401e-07 1.0964722e-06 1.1544875e-06 -343.21768 0 Loop time of 2.64605 on 1 procs for 563 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.217658372 -343.217676842 -343.217676842 Force two-norm initial, final = 0.0476332 2.22204e-09 Force max component initial, final = 0.0374462 1.42095e-09 Final line search alpha, max atom move = 1 1.42095e-09 Iterations, force evaluations = 563 1126 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4492 | 2.4492 | 2.4492 | 0.0 | 92.56 Neigh | 0.0045629 | 0.0045629 | 0.0045629 | 0.0 | 0.17 Comm | 0.048568 | 0.048568 | 0.048568 | 0.0 | 1.84 Output | 0.00020385 | 0.00020385 | 0.00020385 | 0.0 | 0.01 Modify | 0.0011497 | 0.0011497 | 0.0011497 | 0.0 | 0.04 Other | | 0.1423 | | | 5.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5877 ave 5877 max 5877 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35790 ave 35790 max 35790 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35790 Ave neighs/atom = 308.534 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 : 111890 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 111890 -343.23859 -343.23859 -35.97668 46.62559 4.6759075 -159.23154 -343.23859 0 111900 -343.23871 -343.23871 33.88391 94.373844 -8.9993434 16.27723 -343.23871 0 112000 -343.23875 -343.23875 1.5083892 1.7380428 1.5534193 1.2337054 -343.23875 0 112100 -343.23875 -343.23875 -0.45197044 -0.50896212 -0.39957268 -0.4473765 -343.23875 0 112200 -343.23875 -343.23875 -0.063057172 -0.016536729 0.06599749 -0.23863228 -343.23875 0 112270 -343.23875 -343.23875 0.072904071 0.047097497 0.14833855 0.023276171 -343.23875 0 Loop time of 1.54744 on 1 procs for 380 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 = -343.238590891 -343.238751316 -343.238751316 Force two-norm initial, final = 0.212325 0.000218783 Force max component initial, final = 0.195985 0.00018257 Final line search alpha, max atom move = 1 0.00018257 Iterations, force evaluations = 380 760 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3849 | 1.3849 | 1.3849 | 0.0 | 89.49 Neigh | 0.041299 | 0.041299 | 0.041299 | 0.0 | 2.67 Comm | 0.043813 | 0.043813 | 0.043813 | 0.0 | 2.83 Output | 0.00018597 | 0.00018597 | 0.00018597 | 0.0 | 0.01 Modify | 0.00074315 | 0.00074315 | 0.00074315 | 0.0 | 0.05 Other | | 0.07654 | | | 4.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5877 ave 5877 max 5877 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35782 ave 35782 max 35782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35782 Ave neighs/atom = 308.466 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 : 112270 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 112270 -343.28444 -343.28444 -83.114154 104.10516 9.3681435 -362.81577 -343.28444 0 112300 -343.28508 -343.28508 -56.338773 -133.00576 -71.280848 35.270291 -343.28508 0 112400 -343.28515 -343.28515 -0.11422501 0.13434358 -1.089474 0.61245544 -343.28515 0 112500 -343.28515 -343.28515 -1.1314549 -2.9168022 -1.7443208 1.2667584 -343.28515 0 112600 -343.28515 -343.28515 0.17548878 -0.25656902 0.044213885 0.73882148 -343.28515 0 112700 -343.28515 -343.28515 -0.11706099 -0.055973296 -0.15928061 -0.13592907 -343.28515 0 112800 -343.28515 -343.28515 -0.016870989 -0.0250674 -0.013302576 -0.012242991 -343.28515 0 112900 -343.28515 -343.28515 -0.0024688653 0.015820495 -0.011678116 -0.011548975 -343.28515 0 113000 -343.28515 -343.28515 -0.014133581 -0.017134157 -0.023611581 -0.0016550038 -343.28515 0 113100 -343.28515 -343.28515 -5.2933441e-05 -4.8865674e-05 -9.8278184e-05 -1.1656464e-05 -343.28515 0 113123 -343.28515 -343.28515 1.1908229e-06 7.3164359e-07 5.6790089e-07 2.2729241e-06 -343.28515 0 Loop time of 3.72774 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 = -343.284438778 -343.285150188 -343.285150188 Force two-norm initial, final = 0.480016 4.9532e-09 Force max component initial, final = 0.446536 2.79746e-09 Final line search alpha, max atom move = 1 2.79746e-09 Iterations, force evaluations = 853 1706 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.3651 | 3.3651 | 3.3651 | 0.0 | 90.27 Neigh | 0.089143 | 0.089143 | 0.089143 | 0.0 | 2.39 Comm | 0.061477 | 0.061477 | 0.061477 | 0.0 | 1.65 Output | 0.00036383 | 0.00036383 | 0.00036383 | 0.0 | 0.01 Modify | 0.0016811 | 0.0016811 | 0.0016811 | 0.0 | 0.05 Other | | 0.21 | | | 5.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5861 ave 5861 max 5861 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35770 ave 35770 max 35770 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35770 Ave neighs/atom = 308.362 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 : 113123 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 113123 -343.35488 -343.35488 -124.39501 158.72684 16.543918 -548.45578 -343.35488 0 113200 -343.35649 -343.35649 50.701928 24.073792 53.427136 74.604856 -343.35649 0 113300 -343.35654 -343.35654 2.6372144 1.6421282 -0.016751746 6.2862668 -343.35654 0 113400 -343.35654 -343.35654 2.447424 3.9416308 1.9331222 1.4675189 -343.35654 0 113500 -343.35654 -343.35654 -1.7617047 -0.35791455 -1.0580921 -3.8691076 -343.35654 0 113600 -343.35654 -343.35654 0.36080689 0.23126116 0.55011036 0.30104914 -343.35654 0 113700 -343.35654 -343.35654 -0.062891605 -0.25066388 -0.28852416 0.35051322 -343.35654 0 113800 -343.35654 -343.35654 -0.0051443484 -0.0015275168 0.092919598 -0.10682513 -343.35654 0 113900 -343.35654 -343.35654 -0.00036583507 -0.034653948 0.054049312 -0.02049287 -343.35654 0 114000 -343.35654 -343.35654 -0.00047426214 -0.0072687291 0.0034180481 0.0024278946 -343.35654 0 114100 -343.35654 -343.35654 0.000174188 6.5397968e-05 0.00028075291 0.00017641313 -343.35654 0 114200 -343.35654 -343.35654 -1.0159573e-06 6.5780395e-06 -6.971791e-06 -2.6541204e-06 -343.35654 0 114250 -343.35654 -343.35654 1.7712753e-07 2.0889459e-07 3.7567477e-07 -5.3186755e-08 -343.35654 0 Loop time of 5.40054 on 1 procs for 1127 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.354878477 -343.356542139 -343.356542139 Force two-norm initial, final = 0.726218 5.84994e-10 Force max component initial, final = 0.674933 4.62243e-10 Final line search alpha, max atom move = 1 4.62243e-10 Iterations, force evaluations = 1127 2254 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.8928 | 4.8928 | 4.8928 | 0.0 | 90.60 Neigh | 0.13099 | 0.13099 | 0.13099 | 0.0 | 2.43 Comm | 0.11199 | 0.11199 | 0.11199 | 0.0 | 2.07 Output | 0.0004468 | 0.0004468 | 0.0004468 | 0.0 | 0.01 Modify | 0.0063632 | 0.0063632 | 0.0063632 | 0.0 | 0.12 Other | | 0.2579 | | | 4.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5871 ave 5871 max 5871 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35763 ave 35763 max 35763 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35763 Ave neighs/atom = 308.302 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 : 114250 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 114250 -343.44965 -343.44965 -168.36812 203.70278 21.548818 -730.35596 -343.44965 0 114300 -343.45246 -343.45246 -13.255461 -18.050096 -6.5009597 -15.215328 -343.45246 0 114400 -343.45258 -343.45258 -0.69236792 -0.12530162 -0.27425165 -1.6775505 -343.45258 0 114500 -343.45258 -343.45258 -1.7397935 2.3108376 -5.0517883 -2.4784298 -343.45258 0 114600 -343.45258 -343.45258 -0.54995753 -0.65679776 -0.26629192 -0.72678292 -343.45258 0 114700 -343.45258 -343.45258 0.76881513 0.77390756 0.38295716 1.1495807 -343.45258 0 114800 -343.45258 -343.45258 -0.062939901 -0.11979475 -0.095940901 0.026915947 -343.45258 0 114900 -343.45258 -343.45258 -0.039692065 0.016322809 -0.007903856 -0.12749515 -343.45258 0 114968 -343.45258 -343.45258 0.00039272262 0.0016570125 -0.0010348549 0.00055601022 -343.45258 0 Loop time of 3.17757 on 1 procs for 718 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.449653107 -343.452580451 -343.452580451 Force two-norm initial, final = 0.964135 1.76045e-05 Force max component initial, final = 0.898617 4.23787e-06 Final line search alpha, max atom move = 1 4.23787e-06 Iterations, force evaluations = 718 1436 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.8803 | 2.8803 | 2.8803 | 0.0 | 90.65 Neigh | 0.09529 | 0.09529 | 0.09529 | 0.0 | 3.00 Comm | 0.048804 | 0.048804 | 0.048804 | 0.0 | 1.54 Output | 0.0002811 | 0.0002811 | 0.0002811 | 0.0 | 0.01 Modify | 0.001452 | 0.001452 | 0.001452 | 0.0 | 0.05 Other | | 0.1514 | | | 4.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5872 ave 5872 max 5872 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35748 ave 35748 max 35748 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35748 Ave neighs/atom = 308.172 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 : 114968 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 114968 -343.56772 -343.56772 -204.78902 248.75674 36.29588 -899.41966 -343.56772 0 115000 -343.57183 -343.57183 131.48904 60.568053 118.38249 215.51658 -343.57183 0 115100 -343.57221 -343.57221 -0.6081142 2.7003237 -3.3815502 -1.1431161 -343.57221 0 115200 -343.57221 -343.57221 0.36763845 -0.18112585 0.21235669 1.0716845 -343.57221 0 115300 -343.57222 -343.57222 -0.71259331 -0.7525055 -0.71359265 -0.67168177 -343.57222 0 115400 -343.57222 -343.57222 -0.28856924 -0.1064973 -0.15423296 -0.60497746 -343.57222 0 115500 -343.57222 -343.57222 0.087016765 0.069763139 0.16157854 0.029708616 -343.57222 0 115600 -343.57222 -343.57222 -0.010756364 0.047762603 -0.022051368 -0.057980326 -343.57222 0 115700 -343.57222 -343.57222 0.053729826 0.02560283 0.011627191 0.12395946 -343.57222 0 115800 -343.57222 -343.57222 0.043657217 0.04303313 0.068231541 0.019706979 -343.57222 0 115900 -343.57222 -343.57222 0.024880513 0.051161104 0.011104384 0.01237605 -343.57222 0 116000 -343.57222 -343.57222 -0.0015127294 -0.0012667486 -0.00061014081 -0.0026612987 -343.57222 0 116100 -343.57222 -343.57222 9.6320917e-06 6.1913325e-06 1.2436305e-05 1.0268638e-05 -343.57222 0 116106 -343.57222 -343.57222 -8.1612678e-08 2.4272415e-07 -4.9617819e-07 8.6160086e-09 -343.57222 0 Loop time of 4.65573 on 1 procs for 1138 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.56771571 -343.572215736 -343.572215736 Force two-norm initial, final = 1.1867 6.67199e-09 Force max component initial, final = 1.10637 1.40942e-09 Final line search alpha, max atom move = 1 1.40942e-09 Iterations, force evaluations = 1138 2276 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.1832 | 4.1832 | 4.1832 | 0.0 | 89.85 Neigh | 0.14823 | 0.14823 | 0.14823 | 0.0 | 3.18 Comm | 0.091212 | 0.091212 | 0.091212 | 0.0 | 1.96 Output | 0.00052023 | 0.00052023 | 0.00052023 | 0.0 | 0.01 Modify | 0.0022404 | 0.0022404 | 0.0022404 | 0.0 | 0.05 Other | | 0.2304 | | | 4.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5881 ave 5881 max 5881 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35760 ave 35760 max 35760 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35760 Ave neighs/atom = 308.276 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 : 116106 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 116106 -343.70756 -343.70756 -239.12902 278.29786 51.574003 -1047.2589 -343.70756 0 116200 -343.71371 -343.71371 -4.1709908 -11.449285 8.5987957 -9.6624832 -343.71371 0 116300 -343.71374 -343.71374 -2.4686894 -1.1431448 -1.7690388 -4.4938847 -343.71374 0 116400 -343.71374 -343.71374 0.77881169 0.23813678 -0.037688033 2.1359863 -343.71374 0 116500 -343.71374 -343.71374 -0.32545466 1.1529766 0.25704853 -2.3863891 -343.71374 0 116600 -343.71374 -343.71374 -0.035097584 0.28106531 -0.14344813 -0.24290993 -343.71374 0 116700 -343.71374 -343.71374 0.36217326 0.37315537 0.26618238 0.44718204 -343.71374 0 116800 -343.71374 -343.71374 -0.047908833 -0.049514202 0.10486545 -0.19907775 -343.71374 0 116900 -343.71374 -343.71374 0.04235486 0.010012003 0.12156141 -0.0045088386 -343.71374 0 117000 -343.71374 -343.71374 -0.019959784 -0.066870278 -0.0055332107 0.012524135 -343.71374 0 117100 -343.71374 -343.71374 0.019227046 -0.015439439 0.086538746 -0.013418168 -343.71374 0 117200 -343.71374 -343.71374 -0.031107941 -0.027623581 -0.037135799 -0.028564443 -343.71374 0 117202 -343.71374 -343.71374 -6.3209237e-05 0.0019056262 0.0018328785 -0.0039281324 -343.71374 0 Loop time of 4.31622 on 1 procs for 1096 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.707559192 -343.713744622 -343.713744622 Force two-norm initial, final = 1.3787 8.00544e-06 Force max component initial, final = 1.28784 4.83096e-06 Final line search alpha, max atom move = 1 4.83096e-06 Iterations, force evaluations = 1096 2192 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.8948 | 3.8948 | 3.8948 | 0.0 | 90.24 Neigh | 0.11583 | 0.11583 | 0.11583 | 0.0 | 2.68 Comm | 0.074931 | 0.074931 | 0.074931 | 0.0 | 1.74 Output | 0.00044274 | 0.00044274 | 0.00044274 | 0.0 | 0.01 Modify | 0.0020905 | 0.0020905 | 0.0020905 | 0.0 | 0.05 Other | | 0.2281 | | | 5.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5873 ave 5873 max 5873 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35740 ave 35740 max 35740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35740 Ave neighs/atom = 308.103 Neighbor list builds = 100 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 : 117202 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 117202 -343.8667 -343.8667 -263.71607 299.77301 73.248683 -1164.1699 -343.8667 0 117300 -343.87445 -343.87445 8.7111241 -1.7542467 8.6760221 19.211597 -343.87445 0 117400 -343.87454 -343.87454 -2.0987154 -3.3707264 -1.8023954 -1.1230244 -343.87454 0 117500 -343.87454 -343.87454 -0.25923236 -0.61092289 -0.63226172 0.46548751 -343.87454 0 117600 -343.87454 -343.87454 -0.24186315 0.44110876 -0.26218186 -0.90451635 -343.87454 0 117700 -343.87454 -343.87454 -0.0033685693 0.026254877 0.064651184 -0.10101177 -343.87454 0 117800 -343.87454 -343.87454 0.008579064 -0.038821482 -0.040088221 0.10464689 -343.87454 0 117900 -343.87454 -343.87454 -0.00076407875 -0.01088118 -0.029965194 0.038554137 -343.87454 0 117997 -343.87454 -343.87454 0.0058765177 0.0074298724 0.0035249302 0.0066747507 -343.87454 0 Loop time of 3.67301 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 = -343.866695443 -343.874536891 -343.874536891 Force two-norm initial, final = 1.53122 1.62465e-05 Force max component initial, final = 1.43113 9.12857e-06 Final line search alpha, max atom move = 1 9.12857e-06 Iterations, force evaluations = 795 1590 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.2703 | 3.2703 | 3.2703 | 0.0 | 89.03 Neigh | 0.15046 | 0.15046 | 0.15046 | 0.0 | 4.10 Comm | 0.060694 | 0.060694 | 0.060694 | 0.0 | 1.65 Output | 0.00029397 | 0.00029397 | 0.00029397 | 0.0 | 0.01 Modify | 0.001622 | 0.001622 | 0.001622 | 0.0 | 0.04 Other | | 0.1897 | | | 5.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5881 ave 5881 max 5881 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35771 ave 35771 max 35771 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35771 Ave neighs/atom = 308.371 Neighbor list builds = 108 Dangerous builds = 65 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 117997 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 117997 -344.04123 -344.04123 -284.72724 281.11162 104.65826 -1239.9516 -344.04123 0 118000 -344.04448 -344.04448 -889.43143 -2189.38 -241.61878 -237.2955 -344.04448 0 118100 -344.05038 -344.05038 -11.896501 99.100143 -50.326775 -84.46287 -344.05038 0 118200 -344.05047 -344.05047 -0.8143611 -4.4255109 0.62502287 1.3574047 -344.05047 0 118300 -344.05047 -344.05047 0.81374235 3.1208689 -0.67147516 -0.0081666853 -344.05047 0 118400 -344.05047 -344.05047 0.28686844 -0.76329777 0.40927888 1.2146242 -344.05047 0 118500 -344.05047 -344.05047 0.042566634 0.57242707 -0.96332861 0.51860144 -344.05047 0 118600 -344.05047 -344.05047 -0.057379036 -0.086137967 -0.069347727 -0.016651414 -344.05047 0 118700 -344.05047 -344.05047 0.0050703969 -0.019499097 -0.033516564 0.068226851 -344.05047 0 118800 -344.05047 -344.05047 4.5794479e-05 -3.8932458e-05 -2.3508621e-05 0.00019982452 -344.05047 0 118841 -344.05047 -344.05047 -3.6131043e-07 -1.4250395e-06 -1.5802234e-06 1.9213316e-06 -344.05047 0 Loop time of 3.26932 on 1 procs for 844 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -344.041229076 -344.050470206 -344.050470206 Force two-norm initial, final = 1.62379 6.70565e-09 Force max component initial, final = 1.52374 2.36141e-09 Final line search alpha, max atom move = 1 2.36141e-09 Iterations, force evaluations = 844 1688 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.9042 | 2.9042 | 2.9042 | 0.0 | 88.83 Neigh | 0.13688 | 0.13688 | 0.13688 | 0.0 | 4.19 Comm | 0.059885 | 0.059885 | 0.059885 | 0.0 | 1.83 Output | 0.00033665 | 0.00033665 | 0.00033665 | 0.0 | 0.01 Modify | 0.001642 | 0.001642 | 0.001642 | 0.0 | 0.05 Other | | 0.1663 | | | 5.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5881 ave 5881 max 5881 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35803 ave 35803 max 35803 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35803 Ave neighs/atom = 308.647 Neighbor list builds = 112 Dangerous builds = 64 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 118841 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 118841 -344.22571 -344.22571 -293.90695 255.16884 138.59953 -1275.4892 -344.22571 0 118900 -344.23552 -344.23552 89.570826 141.38832 63.21908 64.105076 -344.23552 0 119000 -344.23583 -344.23583 5.5101773 8.8227065 8.6432362 -0.93541074 -344.23583 0 119100 -344.23584 -344.23584 -1.1306022 -2.5827854 2.9280699 -3.7370911 -344.23584 0 119200 -344.23584 -344.23584 -0.55037418 -0.46747595 -0.61483318 -0.56881339 -344.23584 0 119300 -344.23584 -344.23584 -0.19805843 -0.41395154 -0.088684724 -0.091539024 -344.23584 0 119400 -344.23584 -344.23584 0.1185379 0.12167537 -0.053301111 0.28723943 -344.23584 0 119500 -344.23584 -344.23584 0.0062007711 0.025394387 0.040588476 -0.04738055 -344.23584 0 119600 -344.23584 -344.23584 0.018263002 0.0045458551 0.025014944 0.025228207 -344.23584 0 119700 -344.23584 -344.23584 9.9872497e-05 -0.0084996053 0.0067903198 0.002008903 -344.23584 0 119800 -344.23584 -344.23584 -0.0096233275 -0.0087532408 -0.0099220308 -0.010194711 -344.23584 0 119900 -344.23584 -344.23584 0.00021161015 0.0069706407 -0.0064202419 8.4431694e-05 -344.23584 0 120000 -344.23584 -344.23584 -1.1557216e-06 -1.1990767e-06 -1.0856839e-06 -1.1824042e-06 -344.23584 0 120010 -344.23584 -344.23584 -2.675401e-09 -2.095879e-08 1.8798983e-09 1.1052688e-08 -344.23584 0 Loop time of 4.49736 on 1 procs for 1169 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -344.225708814 -344.235840296 -344.235840296 Force two-norm initial, final = 1.66657 8.98335e-10 Force max component initial, final = 1.56681 1.7873e-10 Final line search alpha, max atom move = 1 1.7873e-10 Iterations, force evaluations = 1169 2338 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.9756 | 3.9756 | 3.9756 | 0.0 | 88.40 Neigh | 0.21152 | 0.21152 | 0.21152 | 0.0 | 4.70 Comm | 0.084732 | 0.084732 | 0.084732 | 0.0 | 1.88 Output | 0.00046873 | 0.00046873 | 0.00046873 | 0.0 | 0.01 Modify | 0.0023162 | 0.0023162 | 0.0023162 | 0.0 | 0.05 Other | | 0.2227 | | | 4.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5881 ave 5881 max 5881 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35819 ave 35819 max 35819 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35819 Ave neighs/atom = 308.784 Neighbor list builds = 174 Dangerous builds = 112 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 120010 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 120010 -344.41268 -344.41268 -290.72448 202.33592 179.39944 -1253.9088 -344.41268 0 120100 -344.4227 -344.4227 45.691155 78.923307 89.799173 -31.649014 -344.4227 0 120200 -344.42289 -344.42289 -9.8441903 -18.714789 -3.5220767 -7.2957057 -344.42289 0 120300 -344.42289 -344.42289 -2.1119963 -1.8409105 -3.7484128 -0.74666565 -344.42289 0 120400 -344.42289 -344.42289 0.10295946 0.74750311 0.10845493 -0.54707966 -344.42289 0 120500 -344.42289 -344.42289 0.095614557 0.42613629 0.15642236 -0.29571498 -344.42289 0 120600 -344.42289 -344.42289 0.0053845955 0.0081614127 0.0028437093 0.0051486644 -344.42289 0 120670 -344.42289 -344.42289 -0.013348278 -0.0045641338 -0.0262267 -0.0092540016 -344.42289 0 Loop time of 2.658 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 = -344.412682066 -344.422892774 -344.422892774 Force two-norm initial, final = 1.63613 3.46706e-05 Force max component initial, final = 1.5397 3.21923e-05 Final line search alpha, max atom move = 1 3.21923e-05 Iterations, force evaluations = 660 1320 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2535 | 2.2535 | 2.2535 | 0.0 | 84.78 Neigh | 0.22218 | 0.22218 | 0.22218 | 0.0 | 8.36 Comm | 0.0542 | 0.0542 | 0.0542 | 0.0 | 2.04 Output | 0.00023031 | 0.00023031 | 0.00023031 | 0.0 | 0.01 Modify | 0.0012817 | 0.0012817 | 0.0012817 | 0.0 | 0.05 Other | | 0.1266 | | | 4.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5881 ave 5881 max 5881 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35846 ave 35846 max 35846 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35846 Ave neighs/atom = 309.017 Neighbor list builds = 171 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 : 120670 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 120670 -344.59286 -344.59286 -279.94307 121.90905 229.43601 -1191.1743 -344.59286 0 120700 -344.60139 -344.60139 82.321166 84.542161 66.868097 95.55324 -344.60139 0 120800 -344.60206 -344.60206 7.7938755 35.296253 9.6846117 -21.599238 -344.60206 0 120900 -344.60218 -344.60218 -0.088959476 4.2402959 0.49283247 -5.0000068 -344.60218 0 121000 -344.60218 -344.60218 1.3140698 1.6542156 -1.2205411 3.508535 -344.60218 0 121100 -344.60218 -344.60218 -0.52559959 -0.29977609 -0.20481394 -1.0722087 -344.60218 0 121200 -344.60218 -344.60218 -0.069295805 -0.088656657 -0.080770091 -0.038460667 -344.60218 0 121300 -344.60218 -344.60218 0.0073935043 0.007369458 0.0083800833 0.0064309718 -344.60218 0 121400 -344.60218 -344.60218 -0.00040627515 -1.5543798e-05 -0.00073450856 -0.0004687731 -344.60218 0 121500 -344.60218 -344.60218 -4.1778782e-09 -6.3282086e-08 2.5430746e-08 2.5317705e-08 -344.60218 0 121526 -344.60218 -344.60218 -8.143321e-09 -1.1906383e-08 6.5363638e-09 -1.9059943e-08 -344.60218 0 Loop time of 3.49379 on 1 procs for 856 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -344.592862874 -344.60218163 -344.60218163 Force two-norm initial, final = 1.55508 3.47994e-11 Force max component initial, final = 1.46212 2.34005e-11 Final line search alpha, max atom move = 1 2.34005e-11 Iterations, force evaluations = 856 1712 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.9496 | 2.9496 | 2.9496 | 0.0 | 84.42 Neigh | 0.2966 | 0.2966 | 0.2966 | 0.0 | 8.49 Comm | 0.074253 | 0.074253 | 0.074253 | 0.0 | 2.13 Output | 0.00035 | 0.00035 | 0.00035 | 0.0 | 0.01 Modify | 0.0025368 | 0.0025368 | 0.0025368 | 0.0 | 0.07 Other | | 0.1704 | | | 4.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5879 ave 5879 max 5879 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35878 ave 35878 max 35878 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35878 Ave neighs/atom = 309.293 Neighbor list builds = 231 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 : 121526 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 121526 -344.75538 -344.75538 -253.21062 13.781017 278.35982 -1051.7727 -344.75538 0 121600 -344.76272 -344.76272 44.311757 72.633769 43.319331 16.98217 -344.76272 0 121700 -344.76286 -344.76286 -0.8918997 -2.793062 0.029783743 0.087579141 -344.76286 0 121800 -344.76286 -344.76286 0.93773099 2.3225917 1.2107148 -0.7201135 -344.76286 0 121900 -344.76286 -344.76286 -1.7257939 -4.9187224 -0.18430332 -0.07435606 -344.76286 0 122000 -344.76286 -344.76286 -0.0022204067 0.021960911 -0.013772244 -0.014849888 -344.76286 0 122100 -344.76286 -344.76286 -0.0018583713 -0.0016911951 -0.002322304 -0.0015616147 -344.76286 0 122126 -344.76286 -344.76286 -0.00044184606 0.00089501943 -0.0010273301 -0.0011932275 -344.76286 0 Loop time of 2.39808 on 1 procs for 600 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -344.755382567 -344.76286106 -344.76286106 Force two-norm initial, final = 1.38779 2.2549e-06 Force max component initial, final = 1.29058 1.46446e-06 Final line search alpha, max atom move = 1 1.46446e-06 Iterations, force evaluations = 600 1200 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0848 | 2.0848 | 2.0848 | 0.0 | 86.93 Neigh | 0.1474 | 0.1474 | 0.1474 | 0.0 | 6.15 Comm | 0.046176 | 0.046176 | 0.046176 | 0.0 | 1.93 Output | 0.00025606 | 0.00025606 | 0.00025606 | 0.0 | 0.01 Modify | 0.0011947 | 0.0011947 | 0.0011947 | 0.0 | 0.05 Other | | 0.1183 | | | 4.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5878 ave 5878 max 5878 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35954 ave 35954 max 35954 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35954 Ave neighs/atom = 309.948 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 : 122126 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 122126 -344.88906 -344.88906 -201.75085 -95.950376 335.87807 -845.18023 -344.88906 0 122200 -344.89395 -344.89395 -2.451733 0.04213836 0.091110704 -7.488448 -344.89395 0 122300 -344.89405 -344.89405 -1.5174152 0.1093252 -2.0668605 -2.5947103 -344.89405 0 122400 -344.89405 -344.89405 -3.4604799 0.77373542 0.026590429 -11.181766 -344.89405 0 122500 -344.89405 -344.89405 -0.021672203 0.035274424 -0.0024446186 -0.097846415 -344.89405 0 122600 -344.89405 -344.89405 -0.016316983 -0.0028160133 0.013139474 -0.059274409 -344.89405 0 122605 -344.89405 -344.89405 0.034076901 0.010801836 0.019955504 0.071473364 -344.89405 0 Loop time of 1.92865 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 = -344.889060281 -344.894054011 -344.894054011 Force two-norm initial, final = 1.16395 0.000100941 Force max component initial, final = 1.03677 8.76927e-05 Final line search alpha, max atom move = 1 8.76927e-05 Iterations, force evaluations = 479 958 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6999 | 1.6999 | 1.6999 | 0.0 | 88.14 Neigh | 0.093093 | 0.093093 | 0.093093 | 0.0 | 4.83 Comm | 0.035663 | 0.035663 | 0.035663 | 0.0 | 1.85 Output | 0.00019193 | 0.00019193 | 0.00019193 | 0.0 | 0.01 Modify | 0.00092769 | 0.00092769 | 0.00092769 | 0.0 | 0.05 Other | | 0.09882 | | | 5.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5886 ave 5886 max 5886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35994 ave 35994 max 35994 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35994 Ave neighs/atom = 310.293 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 : 122605 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 122605 -344.98486 -344.98486 -154.84033 -223.73752 380.45809 -621.24155 -344.98486 0 122700 -344.98753 -344.98753 -5.6600266 -15.389849 13.522712 -15.112943 -344.98753 0 122800 -344.98754 -344.98754 -0.94195782 0.051130867 0.56454958 -3.4415539 -344.98754 0 122900 -344.98754 -344.98754 3.6169976 3.3687217 4.4285113 3.0537599 -344.98754 0 123000 -344.98754 -344.98754 0.61544076 1.4401824 0.98643746 -0.58029759 -344.98754 0 123100 -344.98754 -344.98754 -0.027234032 -0.042106453 -0.013811172 -0.025784472 -344.98754 0 123200 -344.98754 -344.98754 -0.00052086481 -0.00041313561 -0.00021134122 -0.0009381176 -344.98754 0 123300 -344.98754 -344.98754 -1.4229118e-06 8.0281328e-06 -3.2954882e-06 -9.0013799e-06 -344.98754 0 123400 -344.98754 -344.98754 -3.4808473e-09 -1.9037898e-08 4.2575621e-09 4.337794e-09 -344.98754 0 123470 -344.98754 -344.98754 -4.1375677e-09 -5.4798891e-09 -1.4728788e-08 7.7959736e-09 -344.98754 0 Loop time of 3.25735 on 1 procs for 865 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -344.984860071 -344.987544476 -344.987544476 Force two-norm initial, final = 0.961129 2.55887e-11 Force max component initial, final = 0.761906 1.80561e-11 Final line search alpha, max atom move = 1 1.80561e-11 Iterations, force evaluations = 865 1730 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.8874 | 2.8874 | 2.8874 | 0.0 | 88.64 Neigh | 0.13666 | 0.13666 | 0.13666 | 0.0 | 4.20 Comm | 0.067561 | 0.067561 | 0.067561 | 0.0 | 2.07 Output | 0.00031853 | 0.00031853 | 0.00031853 | 0.0 | 0.01 Modify | 0.0016696 | 0.0016696 | 0.0016696 | 0.0 | 0.05 Other | | 0.1638 | | | 5.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5886 ave 5886 max 5886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 36042 ave 36042 max 36042 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 36042 Ave neighs/atom = 310.707 Neighbor list builds = 112 Dangerous builds = 67 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 123470 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 123470 -345.03854 -345.03854 -78.296597 -338.17621 440.28434 -336.99792 -345.03854 0 123500 -345.03943 -345.03943 2.0836732 2.5500269 1.0069924 2.6940003 -345.03943 0 123600 -345.03951 -345.03951 1.6727486 2.8851845 2.3549951 -0.22193391 -345.03951 0 123700 -345.03952 -345.03952 3.3047888 4.0669118 2.9304644 2.9169903 -345.03952 0 123800 -345.03952 -345.03952 -0.47092738 1.1120939 -0.49154914 -2.0333269 -345.03952 0 123900 -345.03952 -345.03952 -0.02232112 -0.11288157 -0.14940413 0.19532233 -345.03952 0 124000 -345.03952 -345.03952 0.026933972 0.032592972 0.09117372 -0.042964778 -345.03952 0 124100 -345.03952 -345.03952 0.074265702 0.12343393 0.0013380359 0.098025137 -345.03952 0 124200 -345.03952 -345.03952 0.0038297642 0.0060602127 0.0038838641 0.0015452159 -345.03952 0 124300 -345.03952 -345.03952 3.0322269e-06 -0.00012396005 2.916075e-05 0.00010389599 -345.03952 0 124400 -345.03952 -345.03952 7.7533616e-08 -1.9339275e-07 -2.9910272e-07 7.2509632e-07 -345.03952 0 124500 -345.03952 -345.03952 2.0131586e-10 1.8152278e-09 -1.6005902e-10 -1.0512212e-09 -345.03952 0 124505 -345.03952 -345.03952 1.8986346e-09 1.8581985e-09 1.347348e-09 2.4903572e-09 -345.03952 0 Loop time of 3.91328 on 1 procs for 1035 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -345.038536496 -345.039516555 -345.039516555 Force two-norm initial, final = 0.806511 5.31645e-12 Force max component initial, final = 0.53989 3.05402e-12 Final line search alpha, max atom move = 1 3.05402e-12 Iterations, force evaluations = 1035 2070 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.5447 | 3.5447 | 3.5447 | 0.0 | 90.58 Neigh | 0.088378 | 0.088378 | 0.088378 | 0.0 | 2.26 Comm | 0.078296 | 0.078296 | 0.078296 | 0.0 | 2.00 Output | 0.00045705 | 0.00045705 | 0.00045705 | 0.0 | 0.01 Modify | 0.002007 | 0.002007 | 0.002007 | 0.0 | 0.05 Other | | 0.1995 | | | 5.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5886 ave 5886 max 5886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 36054 ave 36054 max 36054 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 36054 Ave neighs/atom = 310.81 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 : 124505 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 124505 -345.05186 -345.05186 -13.492987 -440.47993 459.94041 -59.939443 -345.05186 0 124600 -345.05211 -345.05211 -5.1170846 -9.9464428 -1.7716713 -3.6331396 -345.05211 0 124700 -345.05211 -345.05211 -2.8212956 -2.5906263 -3.2906434 -2.5826172 -345.05211 0 124800 -345.05211 -345.05211 0.14760707 0.3410805 -0.10709816 0.20883886 -345.05211 0 124900 -345.05211 -345.05211 0.074802075 0.18468968 0.0014580948 0.038258447 -345.05211 0 124933 -345.05211 -345.05211 0.001743885 -0.012140955 -0.0041701827 0.021542793 -345.05211 0 Loop time of 1.63339 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 = -345.051862108 -345.052114213 -345.052114213 Force two-norm initial, final = 0.785251 3.44723e-05 Force max component initial, final = 0.563942 2.64145e-05 Final line search alpha, max atom move = 1 2.64145e-05 Iterations, force evaluations = 428 856 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4817 | 1.4817 | 1.4817 | 0.0 | 90.71 Neigh | 0.037179 | 0.037179 | 0.037179 | 0.0 | 2.28 Comm | 0.028711 | 0.028711 | 0.028711 | 0.0 | 1.76 Output | 0.00015235 | 0.00015235 | 0.00015235 | 0.0 | 0.01 Modify | 0.00084734 | 0.00084734 | 0.00084734 | 0.0 | 0.05 Other | | 0.08481 | | | 5.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5886 ave 5886 max 5886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 36054 ave 36054 max 36054 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 36054 Ave neighs/atom = 310.81 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 : 124933 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 124933 -345.02455 -345.02455 48.74559 6.8601848 -45.650417 185.027 -345.02455 0 125000 -345.02477 -345.02477 -11.573068 -13.778858 -19.353577 -1.5867693 -345.02477 0 125100 -345.02478 -345.02478 0.066725747 0.20519803 -0.4945775 0.48955671 -345.02478 0 125200 -345.02478 -345.02478 -0.27366827 -0.24832638 0.018157252 -0.59083568 -345.02478 0 125300 -345.02478 -345.02478 -0.12954011 -0.11584533 -0.12306295 -0.14971205 -345.02478 0 125400 -345.02478 -345.02478 -0.035083611 -0.059721129 -0.080930296 0.035400592 -345.02478 0 125500 -345.02478 -345.02478 0.060685268 0.0038425768 0.027573864 0.15063936 -345.02478 0 125600 -345.02478 -345.02478 0.066083038 0.095085615 0.10944024 -0.0062767376 -345.02478 0 125700 -345.02478 -345.02478 0.0056970179 0.0052053389 0.0056404297 0.0062452852 -345.02478 0 125716 -345.02478 -345.02478 0.00031456443 -0.00011476195 0.00065606217 0.00040239307 -345.02478 0 Loop time of 2.94404 on 1 procs for 783 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 = -345.024547634 -345.024780095 -345.024780095 Force two-norm initial, final = 0.243493 1.64915e-06 Force max component initial, final = 0.226862 8.04471e-07 Final line search alpha, max atom move = 1 8.04471e-07 Iterations, force evaluations = 783 1566 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.694 | 2.694 | 2.694 | 0.0 | 91.51 Neigh | 0.040997 | 0.040997 | 0.040997 | 0.0 | 1.39 Comm | 0.056569 | 0.056569 | 0.056569 | 0.0 | 1.92 Output | 0.00030613 | 0.00030613 | 0.00030613 | 0.0 | 0.01 Modify | 0.0015428 | 0.0015428 | 0.0015428 | 0.0 | 0.05 Other | | 0.1507 | | | 5.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5886 ave 5886 max 5886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 36054 ave 36054 max 36054 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 36054 Ave neighs/atom = 310.81 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 : 125716 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 125716 -344.99796 -344.99796 34.906225 -500.13941 440.43146 164.42662 -344.99796 0 125800 -344.99838 -344.99838 -0.66982087 0.84887864 -0.75322922 -2.105112 -344.99838 0 125900 -344.99838 -344.99838 1.8124884 3.036328 1.6896706 0.71146677 -344.99838 0 126000 -344.99838 -344.99838 0.2730881 -0.40500889 0.12610215 1.098171 -344.99838 0 126100 -344.99838 -344.99838 -0.045085562 0.088603665 -0.093531974 -0.13032838 -344.99838 0 126200 -344.99838 -344.99838 -0.013872988 0.02711451 -0.017945074 -0.0507884 -344.99838 0 126300 -344.99838 -344.99838 -0.0015983834 -0.00083635867 -0.0013877428 -0.0025710489 -344.99838 0 126400 -344.99838 -344.99838 -0.00035676919 -0.00038100437 -0.00045173615 -0.00023756703 -344.99838 0 126500 -344.99838 -344.99838 -1.6303311e-08 -2.0042585e-08 -1.5549398e-08 -1.3317949e-08 -344.99838 0 126563 -344.99838 -344.99838 -3.3146581e-09 -1.5738591e-08 1.2255208e-08 -6.4605914e-09 -344.99838 0 Loop time of 3.15966 on 1 procs for 847 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -344.997959715 -344.99838013 -344.99838013 Force two-norm initial, final = 0.844362 2.672e-11 Force max component initial, final = 0.613252 1.93059e-11 Final line search alpha, max atom move = 1 1.93059e-11 Iterations, force evaluations = 847 1694 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.902 | 2.902 | 2.902 | 0.0 | 91.85 Neigh | 0.034558 | 0.034558 | 0.034558 | 0.0 | 1.09 Comm | 0.053447 | 0.053447 | 0.053447 | 0.0 | 1.69 Output | 0.00030589 | 0.00030589 | 0.00030589 | 0.0 | 0.01 Modify | 0.0016556 | 0.0016556 | 0.0016556 | 0.0 | 0.05 Other | | 0.1677 | | | 5.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5886 ave 5886 max 5886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 36054 ave 36054 max 36054 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 36054 Ave neighs/atom = 310.81 Neighbor list builds = 30 Dangerous builds = 17 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 126563 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 126563 -344.94877 -344.94877 76.537659 -513.09601 418.77465 323.93434 -344.94877 0 126600 -344.94964 -344.94964 27.241878 12.940002 26.901285 41.884346 -344.94964 0 126700 -344.94968 -344.94968 -2.7506141 -4.4115671 -7.7758459 3.9355705 -344.94968 0 126800 -344.94968 -344.94968 -1.0397184 2.3571194 0.51907718 -5.9953518 -344.94968 0 126900 -344.94968 -344.94968 -0.56069034 -0.76371502 0.07108952 -0.98944551 -344.94968 0 127000 -344.94968 -344.94968 0.0051411084 0.017481161 -0.070052851 0.067995016 -344.94968 0 127100 -344.94968 -344.94968 0.016836855 0.023322176 0.017926694 0.0092616946 -344.94968 0 127200 -344.94968 -344.94968 0.00026112548 -0.0005419853 -0.011077597 0.012402959 -344.94968 0 127300 -344.94968 -344.94968 -0.00014306198 -0.00010758574 -5.497194e-05 -0.00026662828 -344.94968 0 127351 -344.94968 -344.94968 6.9990192e-07 6.4583647e-07 7.2105529e-07 7.32814e-07 -344.94968 0 Loop time of 3.01532 on 1 procs for 788 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -344.948772639 -344.949683546 -344.949683546 Force two-norm initial, final = 0.912118 1.90154e-09 Force max component initial, final = 0.629164 8.98516e-10 Final line search alpha, max atom move = 1 8.98516e-10 Iterations, force evaluations = 788 1576 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.7079 | 2.7079 | 2.7079 | 0.0 | 89.81 Neigh | 0.088603 | 0.088603 | 0.088603 | 0.0 | 2.94 Comm | 0.053743 | 0.053743 | 0.053743 | 0.0 | 1.78 Output | 0.00030971 | 0.00030971 | 0.00030971 | 0.0 | 0.01 Modify | 0.0056288 | 0.0056288 | 0.0056288 | 0.0 | 0.19 Other | | 0.1591 | | | 5.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5887 ave 5887 max 5887 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 36042 ave 36042 max 36042 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 36042 Ave neighs/atom = 310.707 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 : 127351 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 127351 -344.88771 -344.88771 97.493926 -486.43077 381.07944 397.83312 -344.88771 0 127400 -344.88889 -344.88889 -45.121333 -78.260797 -53.847838 -3.2553653 -344.88889 0 127500 -344.88893 -344.88893 -0.16497518 2.2191474 4.9178348 -7.6319077 -344.88893 0 127600 -344.88893 -344.88893 -0.454108 -0.29042107 -0.40351661 -0.66838631 -344.88893 0 127700 -344.88893 -344.88893 0.066017787 0.15682799 0.1462814 -0.10505603 -344.88893 0 127800 -344.88893 -344.88893 0.060744484 0.044132778 0.074169499 0.063931176 -344.88893 0 127900 -344.88893 -344.88893 0.0065124855 0.048502621 0.013268259 -0.042233424 -344.88893 0 128000 -344.88893 -344.88893 0.0002202219 0.0031517381 -0.00016335134 -0.0023277211 -344.88893 0 128100 -344.88893 -344.88893 -8.2048113e-06 0.00032353484 6.3864209e-05 -0.00041201348 -344.88893 0 128200 -344.88893 -344.88893 -4.1857284e-08 -3.1290906e-08 -8.7772796e-08 -6.5081515e-09 -344.88893 0 128274 -344.88893 -344.88893 4.678782e-09 6.0056386e-09 -2.1842165e-10 8.2491291e-09 -344.88893 0 Loop time of 3.43806 on 1 procs for 923 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -344.887707321 -344.888931596 -344.888931596 Force two-norm initial, final = 0.913687 1.80077e-11 Force max component initial, final = 0.596517 1.01151e-11 Final line search alpha, max atom move = 1 1.01151e-11 Iterations, force evaluations = 923 1846 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.1174 | 3.1174 | 3.1174 | 0.0 | 90.67 Neigh | 0.076858 | 0.076858 | 0.076858 | 0.0 | 2.24 Comm | 0.061128 | 0.061128 | 0.061128 | 0.0 | 1.78 Output | 0.00034738 | 0.00034738 | 0.00034738 | 0.0 | 0.01 Modify | 0.0018101 | 0.0018101 | 0.0018101 | 0.0 | 0.05 Other | | 0.1805 | | | 5.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5887 ave 5887 max 5887 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35986 ave 35986 max 35986 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35986 Ave neighs/atom = 310.224 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 : 128274 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 128274 -344.82439 -344.82439 113.30732 -433.97603 335.99851 437.89947 -344.82439 0 128300 -344.82557 -344.82557 -12.813703 -4.3810837 -17.002639 -17.057386 -344.82557 0 128400 -344.82569 -344.82569 -5.7977165 -8.8856735 5.7280267 -14.235503 -344.82569 0 128500 -344.8257 -344.8257 0.56231924 -2.9721467 0.95944673 3.6996577 -344.8257 0 128600 -344.8257 -344.8257 0.61753937 0.40439928 1.365768 0.082450825 -344.8257 0 128700 -344.8257 -344.8257 0.76766934 0.79493187 -0.51271189 2.020788 -344.8257 0 128800 -344.8257 -344.8257 0.15174497 0.29421825 0.26422722 -0.10321057 -344.8257 0 128900 -344.8257 -344.8257 0.23684959 0.41141999 0.40740193 -0.10827315 -344.8257 0 129000 -344.8257 -344.8257 -0.04145585 0.051747177 -0.050296501 -0.12581823 -344.8257 0 129100 -344.8257 -344.8257 -0.00050235825 -0.02739896 0.013425916 0.012465969 -344.8257 0 129200 -344.8257 -344.8257 0.0012102889 0.0014482001 0.00085780303 0.0013248636 -344.8257 0 129300 -344.8257 -344.8257 5.9858164e-05 3.5431876e-05 3.161991e-05 0.00011252271 -344.8257 0 129400 -344.8257 -344.8257 -8.4537346e-10 -6.0386015e-09 2.0615449e-10 3.2963266e-09 -344.8257 0 129413 -344.8257 -344.8257 -7.5572651e-09 2.889327e-10 -3.2373352e-08 9.4126244e-09 -344.8257 0 Loop time of 4.39956 on 1 procs for 1139 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -344.824390795 -344.825703627 -344.825703627 Force two-norm initial, final = 0.875376 8.88169e-11 Force max component initial, final = 0.537056 3.96968e-11 Final line search alpha, max atom move = 1 3.96968e-11 Iterations, force evaluations = 1139 2284 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.9074 | 3.9074 | 3.9074 | 0.0 | 88.81 Neigh | 0.19361 | 0.19361 | 0.19361 | 0.0 | 4.40 Comm | 0.082313 | 0.082313 | 0.082313 | 0.0 | 1.87 Output | 0.00045061 | 0.00045061 | 0.00045061 | 0.0 | 0.01 Modify | 0.0022092 | 0.0022092 | 0.0022092 | 0.0 | 0.05 Other | | 0.2135 | | | 4.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5888 ave 5888 max 5888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35922 ave 35922 max 35922 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35922 Ave neighs/atom = 309.672 Neighbor list builds = 163 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 : 129413 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 129413 -344.76694 -344.76694 87.299935 -376.37276 259.56124 378.71133 -344.76694 0 129500 -344.76797 -344.76797 -4.0267503 -5.1427496 0.19994278 -7.1374441 -344.76797 0 129600 -344.76799 -344.76799 -1.9846247 -0.04064763 -3.1163824 -2.7968439 -344.76799 0 129700 -344.76799 -344.76799 -0.27706989 -0.63499512 -0.69147389 0.49525935 -344.76799 0 129800 -344.76799 -344.76799 0.31037188 0.29945877 0.38665382 0.24500306 -344.76799 0 129900 -344.76799 -344.76799 -0.10504151 -0.037049517 -0.057502169 -0.22057283 -344.76799 0 130000 -344.76799 -344.76799 -0.0065157964 -0.0047486076 0.023298887 -0.038097668 -344.76799 0 130100 -344.76799 -344.76799 0.043050062 0.10387977 0.10071263 -0.075442208 -344.76799 0 130131 -344.76799 -344.76799 0.04353851 0.060733851 -0.011526705 0.081408383 -344.76799 0 Loop time of 2.76168 on 1 procs for 718 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -344.766942501 -344.767985895 -344.767985895 Force two-norm initial, final = 0.741854 0.000125983 Force max component initial, final = 0.464491 9.9839e-05 Final line search alpha, max atom move = 1 9.9839e-05 Iterations, force evaluations = 718 1436 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4718 | 2.4718 | 2.4718 | 0.0 | 89.50 Neigh | 0.094797 | 0.094797 | 0.094797 | 0.0 | 3.43 Comm | 0.055331 | 0.055331 | 0.055331 | 0.0 | 2.00 Output | 0.00052595 | 0.00052595 | 0.00052595 | 0.0 | 0.02 Modify | 0.001385 | 0.001385 | 0.001385 | 0.0 | 0.05 Other | | 0.1379 | | | 4.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5889 ave 5889 max 5889 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35902 ave 35902 max 35902 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35902 Ave neighs/atom = 309.5 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 : 130131 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 130131 -344.72108 -344.72108 68.102885 -286.97595 189.96916 301.31545 -344.72108 0 130200 -344.72171 -344.72171 -6.1871083 -8.063906 2.9748094 -13.472228 -344.72171 0 130300 -344.72172 -344.72172 1.3955301 2.0333774 1.9082781 0.24493482 -344.72172 0 130400 -344.72172 -344.72172 0.1107832 0.12038187 -0.058215432 0.27018317 -344.72172 0 130500 -344.72172 -344.72172 0.019946847 0.090170185 -0.087224143 0.056894501 -344.72172 0 130600 -344.72172 -344.72172 0.005626609 -0.0010396178 0.0057893229 0.012130122 -344.72172 0 130700 -344.72172 -344.72172 -0.0032161085 -0.0028962482 -0.0032664773 -0.0034856001 -344.72172 0 130779 -344.72172 -344.72172 4.4949526e-05 0.00032444984 4.4238765e-05 -0.00023384003 -344.72172 0 Loop time of 2.55341 on 1 procs for 648 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -344.721075201 -344.721720232 -344.721720232 Force two-norm initial, final = 0.572465 7.68511e-07 Force max component initial, final = 0.369599 3.98073e-07 Final line search alpha, max atom move = 1 3.98073e-07 Iterations, force evaluations = 648 1296 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2943 | 2.2943 | 2.2943 | 0.0 | 89.85 Neigh | 0.071859 | 0.071859 | 0.071859 | 0.0 | 2.81 Comm | 0.061048 | 0.061048 | 0.061048 | 0.0 | 2.39 Output | 0.00022793 | 0.00022793 | 0.00022793 | 0.0 | 0.01 Modify | 0.001255 | 0.001255 | 0.001255 | 0.0 | 0.05 Other | | 0.1247 | | | 4.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5897 ave 5897 max 5897 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35874 ave 35874 max 35874 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35874 Ave neighs/atom = 309.259 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 : 130779 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 130779 -344.69075 -344.69075 52.376295 -176.36912 124.23398 209.26403 -344.69075 0 130800 -344.691 -344.691 3.414104 -12.052883 13.714329 8.5808661 -344.691 0 130900 -344.69104 -344.69104 2.5218048 7.7925065 4.0164741 -4.2435662 -344.69104 0 131000 -344.69104 -344.69104 0.72553565 1.1668702 1.102896 -0.093159273 -344.69104 0 131100 -344.69104 -344.69104 -0.35698509 -0.50871535 -0.36115854 -0.20108139 -344.69104 0 131200 -344.69104 -344.69104 -0.013356833 0.039306647 0.0022275915 -0.081604738 -344.69104 0 131300 -344.69104 -344.69104 -7.275441e-05 -5.4548235e-05 -7.2684091e-05 -9.1030904e-05 -344.69104 0 131400 -344.69104 -344.69104 -2.0766459e-05 -3.6008759e-05 -8.9322887e-06 -1.7358329e-05 -344.69104 0 131500 -344.69104 -344.69104 -2.9114411e-09 3.1858237e-08 -3.251115e-08 -8.0814104e-09 -344.69104 0 131600 -344.69104 -344.69104 1.5885178e-08 8.0793094e-09 8.1624738e-09 3.1413751e-08 -344.69104 0 131627 -344.69104 -344.69104 1.2528907e-08 1.5508648e-08 2.0363638e-08 1.714437e-09 -344.69104 0 Loop time of 3.24209 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 = -344.690746674 -344.691042915 -344.691042915 Force two-norm initial, final = 0.376528 3.26806e-11 Force max component initial, final = 0.256705 2.49799e-11 Final line search alpha, max atom move = 1 2.49799e-11 Iterations, force evaluations = 848 1696 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.9008 | 2.9008 | 2.9008 | 0.0 | 89.47 Neigh | 0.10808 | 0.10808 | 0.10808 | 0.0 | 3.33 Comm | 0.058512 | 0.058512 | 0.058512 | 0.0 | 1.80 Output | 0.00034165 | 0.00034165 | 0.00034165 | 0.0 | 0.01 Modify | 0.0016537 | 0.0016537 | 0.0016537 | 0.0 | 0.05 Other | | 0.1728 | | | 5.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5889 ave 5889 max 5889 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35862 ave 35862 max 35862 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35862 Ave neighs/atom = 309.155 Neighbor list builds = 94 Dangerous builds = 51 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 131627 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 131627 -344.67836 -344.67836 23.867757 -71.897813 62.577636 80.923447 -344.67836 0 131700 -344.67842 -344.67842 1.2477034 1.4626211 1.90411 0.37637899 -344.67842 0 131800 -344.67842 -344.67842 -0.1402734 0.039540455 0.072392528 -0.53275319 -344.67842 0 131900 -344.67842 -344.67842 0.090532689 0.058380686 0.13454184 0.078675541 -344.67842 0 132000 -344.67842 -344.67842 0.048339773 0.011631713 0.076390733 0.056996874 -344.67842 0 132100 -344.67842 -344.67842 0.010202821 -0.018534613 0.068159712 -0.019016636 -344.67842 0 132200 -344.67842 -344.67842 0.0095066985 -0.0047154213 0.0203868 0.012848717 -344.67842 0 132300 -344.67842 -344.67842 0.013842201 0.011010919 0.019716743 0.010798941 -344.67842 0 132400 -344.67842 -344.67842 -0.00011065885 -0.00081501802 0.0044581209 -0.0039750795 -344.67842 0 132500 -344.67842 -344.67842 5.685437e-08 1.3637082e-07 9.6819048e-08 -6.2626761e-08 -344.67842 0 132600 -344.67842 -344.67842 4.3679858e-09 6.5295007e-09 5.5202957e-09 1.0541609e-09 -344.67842 0 132690 -344.67842 -344.67842 3.127804e-09 1.306373e-09 2.5881508e-09 5.4888883e-09 -344.67842 0 Loop time of 3.95555 on 1 procs for 1063 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -344.678363672 -344.67842123 -344.67842123 Force two-norm initial, final = 0.157074 9.12071e-12 Force max component initial, final = 0.0992746 6.73355e-12 Final line search alpha, max atom move = 1 6.73355e-12 Iterations, force evaluations = 1063 2126 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.6453 | 3.6453 | 3.6453 | 0.0 | 92.16 Neigh | 0.032277 | 0.032277 | 0.032277 | 0.0 | 0.82 Comm | 0.067317 | 0.067317 | 0.067317 | 0.0 | 1.70 Output | 0.00037503 | 0.00037503 | 0.00037503 | 0.0 | 0.01 Modify | 0.0021145 | 0.0021145 | 0.0021145 | 0.0 | 0.05 Other | | 0.2082 | | | 5.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5889 ave 5889 max 5889 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35854 ave 35854 max 35854 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35854 Ave neighs/atom = 309.086 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 : 132690 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 132690 -344.6849 -344.6849 -2.1274189 39.160898 -10.041866 -35.501289 -344.6849 0 132700 -344.68492 -344.68492 -5.9927688 3.3290992 -7.3083807 -13.999025 -344.68492 0 132800 -344.68492 -344.68492 0.55493519 1.7673997 2.4979058 -2.6005 -344.68492 0 132900 -344.68492 -344.68492 0.93777121 1.2190767 0.26490686 1.3293301 -344.68492 0 133000 -344.68492 -344.68492 -0.028574483 0.072877063 -0.01640782 -0.14219269 -344.68492 0 133030 -344.68492 -344.68492 0.073751569 0.044079506 0.037256287 0.13991892 -344.68492 0 Loop time of 1.26954 on 1 procs for 340 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -344.684904233 -344.684924735 -344.684924735 Force two-norm initial, final = 0.068979 0.000195605 Force max component initial, final = 0.0480427 0.000171655 Final line search alpha, max atom move = 1 0.000171655 Iterations, force evaluations = 340 680 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1641 | 1.1641 | 1.1641 | 0.0 | 91.70 Neigh | 0.018407 | 0.018407 | 0.018407 | 0.0 | 1.45 Comm | 0.022424 | 0.022424 | 0.022424 | 0.0 | 1.77 Output | 0.00015712 | 0.00015712 | 0.00015712 | 0.0 | 0.01 Modify | 0.0010409 | 0.0010409 | 0.0010409 | 0.0 | 0.08 Other | | 0.06339 | | | 4.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5889 ave 5889 max 5889 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35858 ave 35858 max 35858 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35858 Ave neighs/atom = 309.121 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 : 133030 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 133030 -344.70979 -344.70979 -48.044545 136.03834 -99.449759 -180.72222 -344.70979 0 133100 -344.70999 -344.70999 -6.9532409 -17.117339 0.30905391 -4.0514378 -344.70999 0 133200 -344.71 -344.71 -0.52770123 -1.1419334 0.051510866 -0.49268117 -344.71 0 133300 -344.71 -344.71 -0.10295206 -0.10072619 -0.30663712 0.098507124 -344.71 0 133400 -344.71 -344.71 -0.012231822 -0.11430924 -0.013622922 0.091236699 -344.71 0 133500 -344.71 -344.71 0.028394552 0.036671557 0.030699162 0.017812936 -344.71 0 133547 -344.71 -344.71 -0.0063826429 -0.0021162063 0.0049055545 -0.021937277 -344.71 0 Loop time of 1.93671 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 = -344.70979296 -344.709995404 -344.709995404 Force two-norm initial, final = 0.309318 3.03237e-05 Force max component initial, final = 0.22171 2.69135e-05 Final line search alpha, max atom move = 1 2.69135e-05 Iterations, force evaluations = 517 1034 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.746 | 1.746 | 1.746 | 0.0 | 90.15 Neigh | 0.047335 | 0.047335 | 0.047335 | 0.0 | 2.44 Comm | 0.035604 | 0.035604 | 0.035604 | 0.0 | 1.84 Output | 0.00019765 | 0.00019765 | 0.00019765 | 0.0 | 0.01 Modify | 0.0010133 | 0.0010133 | 0.0010133 | 0.0 | 0.05 Other | | 0.1066 | | | 5.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5889 ave 5889 max 5889 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35866 ave 35866 max 35866 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35866 Ave neighs/atom = 309.19 Neighbor list builds = 41 Dangerous builds = 22 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 133547 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 133547 -344.75126 -344.75126 -73.585579 240.18074 -170.04566 -290.89182 -344.75126 0 133600 -344.75179 -344.75179 -18.059705 -29.513905 -17.325326 -7.3398849 -344.75179 0 133700 -344.75181 -344.75181 2.2417641 -2.9166853 4.1123995 5.5295781 -344.75181 0 133800 -344.75181 -344.75181 0.58697895 2.1382205 1.2441018 -1.6213854 -344.75181 0 133900 -344.75181 -344.75181 0.0066137323 -0.049283115 0.024540116 0.044584196 -344.75181 0 134000 -344.75181 -344.75181 -0.00068004414 0.0056667739 -0.01181571 0.0041088035 -344.75181 0 134100 -344.75181 -344.75181 2.8450557e-05 -8.4633126e-05 -2.8542756e-05 0.00019852755 -344.75181 0 134200 -344.75181 -344.75181 3.0932971e-07 -2.3925207e-07 1.0294462e-06 1.3779497e-07 -344.75181 0 134258 -344.75181 -344.75181 2.0589377e-07 1.2195712e-08 8.228612e-07 -2.173756e-07 -344.75181 0 Loop time of 2.72209 on 1 procs for 711 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -344.751264675 -344.751809834 -344.751809834 Force two-norm initial, final = 0.517444 1.0472e-09 Force max component initial, final = 0.356848 1.00945e-09 Final line search alpha, max atom move = 1 1.00945e-09 Iterations, force evaluations = 711 1422 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4819 | 2.4819 | 2.4819 | 0.0 | 91.18 Neigh | 0.056655 | 0.056655 | 0.056655 | 0.0 | 2.08 Comm | 0.048541 | 0.048541 | 0.048541 | 0.0 | 1.78 Output | 0.00026226 | 0.00026226 | 0.00026226 | 0.0 | 0.01 Modify | 0.0013804 | 0.0013804 | 0.0013804 | 0.0 | 0.05 Other | | 0.1333 | | | 4.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5880 ave 5880 max 5880 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35870 ave 35870 max 35870 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35870 Ave neighs/atom = 309.224 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 : 134258 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 134258 -344.80591 -344.80591 -84.217183 345.98977 -231.1502 -367.49112 -344.80591 0 134300 -344.80679 -344.80679 -56.159261 -39.793062 -95.07384 -33.610881 -344.80679 0 134400 -344.80683 -344.80683 -5.0848207 -9.2002677 -0.27873437 -5.7754601 -344.80683 0 134500 -344.80683 -344.80683 0.26565006 0.10740095 0.073677525 0.6158717 -344.80683 0 134600 -344.80683 -344.80683 -0.23760952 -0.29575934 -0.26635547 -0.15071373 -344.80683 0 134700 -344.80683 -344.80683 0.20400497 0.40700386 0.19917639 0.0058346593 -344.80683 0 134800 -344.80683 -344.80683 0.025026632 0.021411996 -0.055000988 0.10866889 -344.80683 0 134900 -344.80683 -344.80683 0.00023784587 0.00088536542 -0.00035965631 0.00018782849 -344.80683 0 134928 -344.80683 -344.80683 5.1220927e-06 -7.5785164e-06 1.9503456e-05 3.4413387e-06 -344.80683 0 Loop time of 2.55874 on 1 procs for 670 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -344.805912253 -344.806834054 -344.806834054 Force two-norm initial, final = 0.693268 2.6831e-08 Force max component initial, final = 0.45078 2.39248e-08 Final line search alpha, max atom move = 1 2.39248e-08 Iterations, force evaluations = 670 1340 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2974 | 2.2974 | 2.2974 | 0.0 | 89.79 Neigh | 0.082839 | 0.082839 | 0.082839 | 0.0 | 3.24 Comm | 0.046002 | 0.046002 | 0.046002 | 0.0 | 1.80 Output | 0.00027204 | 0.00027204 | 0.00027204 | 0.0 | 0.01 Modify | 0.0013132 | 0.0013132 | 0.0013132 | 0.0 | 0.05 Other | | 0.1309 | | | 5.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5879 ave 5879 max 5879 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35866 ave 35866 max 35866 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35866 Ave neighs/atom = 309.19 Neighbor list builds = 71 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 : 134928 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 134928 -344.86877 -344.86877 -88.673071 426.97422 -292.06293 -400.93051 -344.86877 0 135000 -344.86996 -344.86996 -0.12253247 -2.6534888 1.1620346 1.1238567 -344.86996 0 135100 -344.86999 -344.86999 -0.16823157 -0.023064553 0.10481712 -0.58644728 -344.86999 0 135200 -344.86999 -344.86999 -0.23249255 0.088913758 0.79578823 -1.5821796 -344.86999 0 135300 -344.86999 -344.86999 -0.0028355301 0.0047807996 0.0062274581 -0.019514848 -344.86999 0 135400 -344.86999 -344.86999 -0.03210525 -0.017718696 -0.046701726 -0.031895329 -344.86999 0 135494 -344.86999 -344.86999 -0.0059211153 -0.0068045874 -0.0035790216 -0.007379737 -344.86999 0 Loop time of 2.16115 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 = -344.868765932 -344.869989145 -344.869989145 Force two-norm initial, final = 0.816168 1.32686e-05 Force max component initial, final = 0.523695 9.05289e-06 Final line search alpha, max atom move = 1 9.05289e-06 Iterations, force evaluations = 566 1132 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9093 | 1.9093 | 1.9093 | 0.0 | 88.35 Neigh | 0.095276 | 0.095276 | 0.095276 | 0.0 | 4.41 Comm | 0.04196 | 0.04196 | 0.04196 | 0.0 | 1.94 Output | 0.00020862 | 0.00020862 | 0.00020862 | 0.0 | 0.01 Modify | 0.0010879 | 0.0010879 | 0.0010879 | 0.0 | 0.05 Other | | 0.1133 | | | 5.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5886 ave 5886 max 5886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35870 ave 35870 max 35870 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35870 Ave neighs/atom = 309.224 Neighbor list builds = 82 Dangerous builds = 51 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 135494 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 135494 -344.93254 -344.93254 -97.909058 466.11641 -352.55537 -407.28822 -344.93254 0 135500 -344.93342 -344.93342 -118.43658 -40.414641 -132.4763 -182.4188 -344.93342 0 135600 -344.9338 -344.9338 -4.0674448 -5.1080941 2.6027992 -9.6970394 -344.9338 0 135700 -344.93381 -344.93381 -1.3150089 -1.2188912 -0.49245222 -2.2336832 -344.93381 0 135800 -344.93381 -344.93381 -0.72232551 0.048736371 -0.26143661 -1.9542763 -344.93381 0 135900 -344.93381 -344.93381 0.1114701 0.19720317 -0.39965027 0.5368574 -344.93381 0 136000 -344.93381 -344.93381 0.19319265 0.18937 0.27795791 0.11225006 -344.93381 0 136100 -344.93381 -344.93381 -0.11490256 -0.09211992 -0.10782142 -0.14476633 -344.93381 0 136200 -344.93381 -344.93381 0.20520873 0.14820079 0.17008941 0.29733599 -344.93381 0 136253 -344.93381 -344.93381 -0.025442434 -0.014513332 -0.022921961 -0.038892011 -344.93381 0 Loop time of 2.94705 on 1 procs for 759 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -344.93254461 -344.933807432 -344.933807432 Force two-norm initial, final = 0.886338 6.80313e-05 Force max component initial, final = 0.571682 4.7705e-05 Final line search alpha, max atom move = 1 4.7705e-05 Iterations, force evaluations = 759 1518 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.6024 | 2.6024 | 2.6024 | 0.0 | 88.31 Neigh | 0.13013 | 0.13013 | 0.13013 | 0.0 | 4.42 Comm | 0.069301 | 0.069301 | 0.069301 | 0.0 | 2.35 Output | 0.00030565 | 0.00030565 | 0.00030565 | 0.0 | 0.01 Modify | 0.0014791 | 0.0014791 | 0.0014791 | 0.0 | 0.05 Other | | 0.1434 | | | 4.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5878 ave 5878 max 5878 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35874 ave 35874 max 35874 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35874 Ave neighs/atom = 309.259 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 : 136253 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 136253 -344.98779 -344.98779 -89.364338 486.27586 -397.80406 -356.56481 -344.98779 0 136300 -344.98877 -344.98877 -23.372733 -1.500377 -40.550476 -28.067345 -344.98877 0 136400 -344.98882 -344.98882 1.4869304 -0.50148335 6.5006192 -1.5383447 -344.98882 0 136500 -344.98882 -344.98882 0.37411564 0.47965594 0.32972843 0.31296254 -344.98882 0 136600 -344.98882 -344.98882 0.37442721 -0.2832717 0.60961791 0.79693543 -344.98882 0 136700 -344.98882 -344.98882 -0.2117867 -0.16917761 -0.2474652 -0.21871729 -344.98882 0 136800 -344.98882 -344.98882 0.077875562 0.12701628 0.10811437 -0.0015039701 -344.98882 0 136900 -344.98882 -344.98882 -0.025508969 -0.083615703 -0.041710126 0.048798923 -344.98882 0 137000 -344.98882 -344.98882 0.049060024 0.075943205 0.05197451 0.019262358 -344.98882 0 137100 -344.98882 -344.98882 8.6675419e-05 4.5452637e-05 6.0367698e-05 0.00015420592 -344.98882 0 137200 -344.98882 -344.98882 4.6004097e-06 3.6603081e-06 5.2492119e-06 4.8917093e-06 -344.98882 0 137300 -344.98882 -344.98882 -1.193703e-07 -9.2682877e-08 -1.9564241e-07 -6.9785603e-08 -344.98882 0 137316 -344.98882 -344.98882 2.1989416e-07 3.0081631e-07 9.7618052e-08 2.6124812e-07 -344.98882 0 Loop time of 4.01676 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 = -344.987790826 -344.988818889 -344.988818889 Force two-norm initial, final = 0.895364 5.03817e-10 Force max component initial, final = 0.596349 3.68744e-10 Final line search alpha, max atom move = 1 3.68744e-10 Iterations, force evaluations = 1063 2126 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.6448 | 3.6448 | 3.6448 | 0.0 | 90.74 Neigh | 0.090385 | 0.090385 | 0.090385 | 0.0 | 2.25 Comm | 0.071114 | 0.071114 | 0.071114 | 0.0 | 1.77 Output | 0.00047112 | 0.00047112 | 0.00047112 | 0.0 | 0.01 Modify | 0.0025516 | 0.0025516 | 0.0025516 | 0.0 | 0.06 Other | | 0.2075 | | | 5.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5878 ave 5878 max 5878 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35878 ave 35878 max 35878 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35878 Ave neighs/atom = 309.293 Neighbor list builds = 71 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 : 137316 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 137316 -345.02392 -345.02392 -57.457201 486.56602 -426.87348 -232.06414 -345.02392 0 137400 -345.02448 -345.02448 -3.3197121 -9.36209 -21.30538 20.708334 -345.02448 0 137500 -345.02449 -345.02449 -0.14608164 -0.67284523 0.67168998 -0.43708969 -345.02449 0 137600 -345.02449 -345.02449 -0.27485577 -0.73659675 -1.2574991 1.1695285 -345.02449 0 137700 -345.02449 -345.02449 -0.059348571 -0.07409279 -0.042769286 -0.061183638 -345.02449 0 137800 -345.02449 -345.02449 -0.010543749 -0.011771765 -0.0017018764 -0.018157605 -345.02449 0 137900 -345.02449 -345.02449 -0.014439091 -0.00095545143 -0.015984934 -0.026376888 -345.02449 0 137942 -345.02449 -345.02449 -0.00031957098 -0.0038712576 0.0010369921 0.0018755525 -345.02449 0 Loop time of 2.46158 on 1 procs for 626 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -345.023924505 -345.024492809 -345.024492809 Force two-norm initial, final = 0.847594 5.69216e-06 Force max component initial, final = 0.596651 4.74511e-06 Final line search alpha, max atom move = 1 4.74511e-06 Iterations, force evaluations = 626 1252 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1873 | 2.1873 | 2.1873 | 0.0 | 88.86 Neigh | 0.091116 | 0.091116 | 0.091116 | 0.0 | 3.70 Comm | 0.053849 | 0.053849 | 0.053849 | 0.0 | 2.19 Output | 0.00023699 | 0.00023699 | 0.00023699 | 0.0 | 0.01 Modify | 0.00122 | 0.00122 | 0.00122 | 0.0 | 0.05 Other | | 0.1279 | | | 5.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5878 ave 5878 max 5878 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35878 ave 35878 max 35878 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35878 Ave neighs/atom = 309.293 Neighbor list builds = 74 Dangerous builds = 43 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 137942 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 137942 -345.03042 -345.03042 -5.0085653 462.31542 -437.89576 -39.445355 -345.03042 0 138000 -345.03064 -345.03064 -0.8065309 -0.65764443 -0.51501636 -1.2469319 -345.03064 0 138100 -345.03064 -345.03064 0.064769642 1.5280875 4.1461684 -5.4799469 -345.03064 0 138200 -345.03064 -345.03064 0.023187202 1.5652748 0.3404148 -1.836128 -345.03064 0 138300 -345.03064 -345.03064 -0.084739903 -0.090693106 0.030164439 -0.19369104 -345.03064 0 138400 -345.03064 -345.03064 -0.15537835 -0.20886685 -0.034867161 -0.22240103 -345.03064 0 138500 -345.03064 -345.03064 -0.090686106 -0.095323275 -0.10182736 -0.074907683 -345.03064 0 138590 -345.03064 -345.03064 -0.0084327767 -0.012369724 -0.021392831 0.0084642252 -345.03064 0 Loop time of 2.4024 on 1 procs for 648 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -345.030416024 -345.030639404 -345.030639404 Force two-norm initial, final = 0.782786 4.48776e-05 Force max component initial, final = 0.566881 2.62398e-05 Final line search alpha, max atom move = 1 2.62398e-05 Iterations, force evaluations = 648 1296 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2167 | 2.2167 | 2.2167 | 0.0 | 92.27 Neigh | 0.018342 | 0.018342 | 0.018342 | 0.0 | 0.76 Comm | 0.041571 | 0.041571 | 0.041571 | 0.0 | 1.73 Output | 0.00023127 | 0.00023127 | 0.00023127 | 0.0 | 0.01 Modify | 0.0012343 | 0.0012343 | 0.0012343 | 0.0 | 0.05 Other | | 0.1243 | | | 5.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5869 ave 5869 max 5869 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35878 ave 35878 max 35878 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35878 Ave neighs/atom = 309.293 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 : 138590 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 138590 -344.9986 -344.9986 52.729566 377.92278 -428.74438 209.0103 -344.9986 0 138600 -344.999 -344.999 20.097156 10.548183 89.872103 -40.128818 -344.999 0 138700 -344.99907 -344.99907 -1.4506265 -6.4361671 6.0604032 -3.9761157 -344.99907 0 138800 -344.99907 -344.99907 -1.6458021 -2.158594 -1.550321 -1.2284912 -344.99907 0 138900 -344.99907 -344.99907 0.24040821 0.61138276 -0.28176947 0.39161135 -344.99907 0 139000 -344.99907 -344.99907 0.0011703055 -0.00045878955 0.002723242 0.0012464641 -344.99907 0 139100 -344.99907 -344.99907 -0.00030091004 -0.0004681776 -0.00088140662 0.00044685408 -344.99907 0 139200 -344.99907 -344.99907 2.5345905e-07 6.5892031e-07 3.2087575e-05 -3.1986119e-05 -344.99907 0 139300 -344.99907 -344.99907 -1.2070284e-07 -4.2220729e-07 5.7056704e-07 -5.1046826e-07 -344.99907 0 139400 -344.99907 -344.99907 1.5649122e-08 2.4423323e-08 -2.4012693e-08 4.6536736e-08 -344.99907 0 139437 -344.99907 -344.99907 -3.0664865e-09 6.5446212e-09 -2.569515e-08 9.9510694e-09 -344.99907 0 Loop time of 3.2401 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 = -344.998601503 -344.999070111 -344.999070111 Force two-norm initial, final = 0.750625 3.53295e-11 Force max component initial, final = 0.525714 3.15181e-11 Final line search alpha, max atom move = 1 3.15181e-11 Iterations, force evaluations = 847 1694 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.9247 | 2.9247 | 2.9247 | 0.0 | 90.26 Neigh | 0.087522 | 0.087522 | 0.087522 | 0.0 | 2.70 Comm | 0.056533 | 0.056533 | 0.056533 | 0.0 | 1.74 Output | 0.00037432 | 0.00037432 | 0.00037432 | 0.0 | 0.01 Modify | 0.0016503 | 0.0016503 | 0.0016503 | 0.0 | 0.05 Other | | 0.1693 | | | 5.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5878 ave 5878 max 5878 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35878 ave 35878 max 35878 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35878 Ave neighs/atom = 309.293 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 : 139437 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 139437 -344.92406 -344.92406 120.73216 273.2852 -404.7339 493.64519 -344.92406 0 139500 -344.92571 -344.92571 -2.3322058 -0.85491926 -36.935318 30.79362 -344.92571 0 139600 -344.92576 -344.92576 0.96831522 1.0859272 2.3152897 -0.4962712 -344.92576 0 139700 -344.92577 -344.92577 -4.0038281 -2.4412143 -2.4819986 -7.0882715 -344.92577 0 139800 -344.92577 -344.92577 -0.048478643 -0.068067122 -0.097463272 0.020094466 -344.92577 0 139900 -344.92577 -344.92577 0.1242618 0.16500453 0.1094478 0.098333053 -344.92577 0 140000 -344.92577 -344.92577 -0.029091408 -0.020607296 -0.031844696 -0.034822233 -344.92577 0 140100 -344.92577 -344.92577 0.015046557 0.010395617 -0.00041631577 0.03516037 -344.92577 0 140200 -344.92577 -344.92577 -0.00071231045 -0.0014774479 -0.010653208 0.0099937244 -344.92577 0 140203 -344.92577 -344.92577 0.00026398508 -0.0066287317 0.0045167739 0.0029039131 -344.92577 0 Loop time of 2.89205 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 = energy tolerance Energy initial, next-to-last, final = -344.924056995 -344.925766513 -344.925766513 Force two-norm initial, final = 0.870854 1.14477e-05 Force max component initial, final = 0.605325 8.12802e-06 Final line search alpha, max atom move = 1 8.12802e-06 Iterations, force evaluations = 766 1532 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5977 | 2.5977 | 2.5977 | 0.0 | 89.82 Neigh | 0.09338 | 0.09338 | 0.09338 | 0.0 | 3.23 Comm | 0.052973 | 0.052973 | 0.052973 | 0.0 | 1.83 Output | 0.00031447 | 0.00031447 | 0.00031447 | 0.0 | 0.01 Modify | 0.0014892 | 0.0014892 | 0.0014892 | 0.0 | 0.05 Other | | 0.1462 | | | 5.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5879 ave 5879 max 5879 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35870 ave 35870 max 35870 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35870 Ave neighs/atom = 309.224 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 : 140203 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 140203 -344.80856 -344.80856 176.83285 127.70037 -367.16871 769.96689 -344.80856 0 140300 -344.81239 -344.81239 -1.9961208 0.51144549 -2.7536741 -3.7461339 -344.81239 0 140400 -344.81242 -344.81242 0.79224556 1.6585982 1.0234541 -0.30531559 -344.81242 0 140500 -344.81242 -344.81242 -1.2277755 -1.7459051 -0.04916105 -1.8882604 -344.81242 0 140600 -344.81242 -344.81242 -0.39340095 -0.26723464 0.091986383 -1.0049546 -344.81242 0 140700 -344.81242 -344.81242 -0.031249107 0.25598585 -0.57145585 0.22172268 -344.81242 0 140800 -344.81242 -344.81242 0.0020318635 0.0031963028 -0.0075650356 0.010464323 -344.81242 0 140900 -344.81242 -344.81242 0.0057900924 0.016711074 7.5243943e-05 0.00058395924 -344.81242 0 140995 -344.81242 -344.81242 -1.2102885e-08 -1.0013537e-06 7.7486237e-07 1.9018268e-07 -344.81242 0 Loop time of 2.99086 on 1 procs for 792 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 = -344.808558123 -344.812424945 -344.812424945 Force two-norm initial, final = 1.09532 2.2076e-09 Force max component initial, final = 0.94427 1.22821e-09 Final line search alpha, max atom move = 1 1.22821e-09 Iterations, force evaluations = 792 1584 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.6666 | 2.6666 | 2.6666 | 0.0 | 89.16 Neigh | 0.1146 | 0.1146 | 0.1146 | 0.0 | 3.83 Comm | 0.055722 | 0.055722 | 0.055722 | 0.0 | 1.86 Output | 0.00026512 | 0.00026512 | 0.00026512 | 0.0 | 0.01 Modify | 0.0015709 | 0.0015709 | 0.0015709 | 0.0 | 0.05 Other | | 0.1521 | | | 5.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5880 ave 5880 max 5880 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35882 ave 35882 max 35882 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35882 Ave neighs/atom = 309.328 Neighbor list builds = 91 Dangerous builds = 50 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 140995 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 140995 -344.65929 -344.65929 242.7442 0.96898341 -311.52713 1038.7907 -344.65929 0 141000 -344.6636 -344.6636 -55.195855 -135.33508 57.916954 -88.169443 -344.6636 0 141100 -344.66579 -344.66579 20.452487 25.609554 -0.054525802 35.802431 -344.66579 0 141200 -344.66586 -344.66586 -0.68023834 3.7120359 -6.2750276 0.52227668 -344.66586 0 141300 -344.66586 -344.66586 -0.41424706 -0.59412156 1.6520459 -2.3006656 -344.66586 0 141400 -344.66586 -344.66586 -0.0062082497 -0.94789291 -0.63470544 1.5639736 -344.66586 0 141500 -344.66586 -344.66586 0.14065743 0.0033203232 0.067386779 0.35126519 -344.66586 0 141600 -344.66586 -344.66586 0.0044875723 0.050618839 0.015849742 -0.053005864 -344.66586 0 141700 -344.66586 -344.66586 9.3303865e-09 8.0213263e-06 -6.8541633e-06 -1.1391718e-06 -344.66586 0 141800 -344.66586 -344.66586 -1.8815274e-08 -4.9776619e-09 -1.9556204e-07 1.4409388e-07 -344.66586 0 141900 -344.66586 -344.66586 -1.9739993e-09 -2.5676917e-09 -4.5188567e-09 1.1645505e-09 -344.66586 0 141949 -344.66586 -344.66586 6.1013646e-09 -1.078052e-08 7.4121886e-09 2.1672425e-08 -344.66586 0 Loop time of 3.71641 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 = -344.659291102 -344.665863251 -344.665863251 Force two-norm initial, final = 1.38199 3.13285e-11 Force max component initial, final = 1.27418 2.65776e-11 Final line search alpha, max atom move = 1 2.65776e-11 Iterations, force evaluations = 954 1908 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.2972 | 3.2972 | 3.2972 | 0.0 | 88.72 Neigh | 0.16069 | 0.16069 | 0.16069 | 0.0 | 4.32 Comm | 0.069685 | 0.069685 | 0.069685 | 0.0 | 1.88 Output | 0.00038981 | 0.00038981 | 0.00038981 | 0.0 | 0.01 Modify | 0.0018582 | 0.0018582 | 0.0018582 | 0.0 | 0.05 Other | | 0.1865 | | | 5.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5881 ave 5881 max 5881 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35866 ave 35866 max 35866 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35866 Ave neighs/atom = 309.19 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 : 141949 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 141949 -344.48716 -344.48716 297.14343 -104.66703 -250.68511 1246.7824 -344.48716 0 142000 -344.49589 -344.49589 29.715446 75.376325 10.820314 2.9496996 -344.49589 0 142100 -344.49621 -344.49621 -3.7313583 -23.667824 -0.64318956 13.116938 -344.49621 0 142200 -344.49621 -344.49621 2.0495371 0.31184962 1.4551771 4.3815845 -344.49621 0 142300 -344.49621 -344.49621 -0.038395437 -0.052840552 -0.069776723 0.0074309624 -344.49621 0 142400 -344.49621 -344.49621 -0.049247353 -0.1663384 0.11218081 -0.093584469 -344.49621 0 142500 -344.49621 -344.49621 -0.039594315 -0.1645502 -0.15119459 0.19696184 -344.49621 0 142600 -344.49621 -344.49621 0.074618859 0.11547891 -0.0039705283 0.11234819 -344.49621 0 142700 -344.49621 -344.49621 -0.0007973243 0.0071638516 -0.013959029 0.0044032047 -344.49621 0 142800 -344.49621 -344.49621 4.6949542e-07 2.3781437e-05 -0.00024005947 0.00021768652 -344.49621 0 142900 -344.49621 -344.49621 -1.8129709e-08 -2.1485362e-07 -1.0461889e-06 1.2066534e-06 -344.49621 0 142964 -344.49621 -344.49621 -4.2910945e-09 -8.9523323e-09 -2.2945492e-09 -1.6264018e-09 -344.49621 0 Loop time of 3.95689 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 = -344.487159174 -344.496210454 -344.496210454 Force two-norm initial, final = 1.62667 1.72967e-11 Force max component initial, final = 1.52968 1.09888e-11 Final line search alpha, max atom move = 1 1.09888e-11 Iterations, force evaluations = 1015 2030 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.5732 | 3.5732 | 3.5732 | 0.0 | 90.30 Neigh | 0.10643 | 0.10643 | 0.10643 | 0.0 | 2.69 Comm | 0.080393 | 0.080393 | 0.080393 | 0.0 | 2.03 Output | 0.00039768 | 0.00039768 | 0.00039768 | 0.0 | 0.01 Modify | 0.0019863 | 0.0019863 | 0.0019863 | 0.0 | 0.05 Other | | 0.1945 | | | 4.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5890 ave 5890 max 5890 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35842 ave 35842 max 35842 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35842 Ave neighs/atom = 308.983 Neighbor list builds = 80 Dangerous builds = 45 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 142964 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 142964 -344.30372 -344.30372 327.20754 -191.4012 -195.09742 1368.1212 -344.30372 0 143000 -344.31357 -344.31357 72.938628 115.36077 53.671476 49.783639 -344.31357 0 143100 -344.3142 -344.3142 -6.3015003 -9.6234919 -4.3887574 -4.8922516 -344.3142 0 143200 -344.31421 -344.31421 0.6774854 -0.2649739 -2.3323039 4.6297339 -344.31421 0 143300 -344.31421 -344.31421 -0.32711612 -0.071450397 -2.2291228 1.3192248 -344.31421 0 143400 -344.31421 -344.31421 -1.1130577 -1.3787342 -1.1859533 -0.77448563 -344.31421 0 143500 -344.31421 -344.31421 -0.074646176 -0.14815058 -0.083091077 0.0073031289 -344.31421 0 143600 -344.31421 -344.31421 -0.048796461 -0.012337078 -0.1037893 -0.030263001 -344.31421 0 143700 -344.31421 -344.31421 0.0015325596 0.013057673 -0.017916631 0.0094566362 -344.31421 0 143800 -344.31421 -344.31421 -0.00081765979 -0.0019745761 0.00036697341 -0.00084537665 -344.31421 0 143897 -344.31421 -344.31421 -1.6253069e-06 9.1054698e-07 3.0277287e-06 -8.8141965e-06 -344.31421 0 Loop time of 3.62607 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 = -344.303721207 -344.3142102 -344.3142102 Force two-norm initial, final = 1.77826 1.9361e-08 Force max component initial, final = 1.67909 1.08154e-08 Final line search alpha, max atom move = 1 1.08154e-08 Iterations, force evaluations = 933 1866 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.1891 | 3.1891 | 3.1891 | 0.0 | 87.95 Neigh | 0.17302 | 0.17302 | 0.17302 | 0.0 | 4.77 Comm | 0.082551 | 0.082551 | 0.082551 | 0.0 | 2.28 Output | 0.00035524 | 0.00035524 | 0.00035524 | 0.0 | 0.01 Modify | 0.0018413 | 0.0018413 | 0.0018413 | 0.0 | 0.05 Other | | 0.1792 | | | 4.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5890 ave 5890 max 5890 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35830 ave 35830 max 35830 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35830 Ave neighs/atom = 308.879 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 : 143897 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 143897 -344.1191 -344.1191 328.96656 -264.73602 -149.36459 1401.0003 -344.1191 0 143900 -344.12249 -344.12249 182.55992 -154.05808 -1053.3542 1755.092 -344.12249 0 144000 -344.12984 -344.12984 11.568445 4.0395999 -11.311365 41.9771 -344.12984 0 144100 -344.12988 -344.12988 -1.0432219 -1.0006614 2.7351353 -4.8641397 -344.12988 0 144200 -344.12988 -344.12988 0.57458005 0.97519803 0.11913947 0.62940265 -344.12988 0 144300 -344.12988 -344.12988 -0.0095057267 -0.014209367 -0.48394852 0.46964071 -344.12988 0 144400 -344.12988 -344.12988 -0.024254376 0.10510714 -0.033081985 -0.14478828 -344.12988 0 144500 -344.12988 -344.12988 0.0049770237 -0.047404412 0.060595294 0.0017401891 -344.12988 0 144600 -344.12988 -344.12988 0.51264906 0.47113872 0.5207932 0.54601525 -344.12988 0 144700 -344.12988 -344.12988 -0.014725543 -0.0032455761 -0.05967834 0.018747287 -344.12988 0 144800 -344.12988 -344.12988 -0.0039567783 -0.002056954 -0.0073395653 -0.0024738156 -344.12988 0 144900 -344.12988 -344.12988 -9.0573055e-05 -9.972124e-05 -0.00023695663 6.4958702e-05 -344.12988 0 145000 -344.12988 -344.12988 -9.2177974e-06 -1.7329565e-05 -8.6192597e-07 -9.461901e-06 -344.12988 0 145015 -344.12988 -344.12988 -1.9033347e-07 -1.9264705e-06 -4.8405317e-07 1.8395233e-06 -344.12988 0 Loop time of 4.35756 on 1 procs for 1118 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -344.119095454 -344.12987799 -344.12987799 Force two-norm initial, final = 1.82689 5.81706e-09 Force max component initial, final = 1.72006 2.36659e-09 Final line search alpha, max atom move = 1 2.36659e-09 Iterations, force evaluations = 1118 2236 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.8679 | 3.8679 | 3.8679 | 0.0 | 88.76 Neigh | 0.16198 | 0.16198 | 0.16198 | 0.0 | 3.72 Comm | 0.082852 | 0.082852 | 0.082852 | 0.0 | 1.90 Output | 0.00045466 | 0.00045466 | 0.00045466 | 0.0 | 0.01 Modify | 0.002197 | 0.002197 | 0.002197 | 0.0 | 0.05 Other | | 0.2422 | | | 5.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5890 ave 5890 max 5890 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35786 ave 35786 max 35786 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35786 Ave neighs/atom = 308.5 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 : 145015 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 145015 -343.94157 -343.94157 319.33864 -305.88236 -114.39847 1378.2967 -343.94157 0 145100 -343.9516 -343.9516 -19.772359 -35.794595 -18.346183 -5.1762987 -343.9516 0 145200 -343.95172 -343.95172 -3.8042686 -5.9333559 0.57456698 -6.0540169 -343.95172 0 145300 -343.95172 -343.95172 1.2295639 1.7122565 0.12813125 1.8483038 -343.95172 0 145400 -343.95172 -343.95172 0.13787416 0.46646612 0.1053193 -0.15816293 -343.95172 0 145500 -343.95172 -343.95172 -0.0024263917 -0.0016349706 -0.02776701 0.022122806 -343.95172 0 145600 -343.95172 -343.95172 -0.027171738 -0.026884344 -0.044238375 -0.010392495 -343.95172 0 145700 -343.95172 -343.95172 -0.0028290418 0.0091165701 -0.0047797502 -0.012823945 -343.95172 0 145726 -343.95172 -343.95172 0.0017189655 0.0019231746 0.0021600981 0.0010736239 -343.95172 0 Loop time of 2.79106 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 = -343.941565543 -343.95171959 -343.95171959 Force two-norm initial, final = 1.80352 4.00881e-06 Force max component initial, final = 1.69282 2.65389e-06 Final line search alpha, max atom move = 1 2.65389e-06 Iterations, force evaluations = 711 1422 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4176 | 2.4176 | 2.4176 | 0.0 | 86.62 Neigh | 0.17645 | 0.17645 | 0.17645 | 0.0 | 6.32 Comm | 0.055604 | 0.055604 | 0.055604 | 0.0 | 1.99 Output | 0.00026178 | 0.00026178 | 0.00026178 | 0.0 | 0.01 Modify | 0.0018258 | 0.0018258 | 0.0018258 | 0.0 | 0.07 Other | | 0.1393 | | | 4.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5890 ave 5890 max 5890 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35774 ave 35774 max 35774 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35774 Ave neighs/atom = 308.397 Neighbor list builds = 142 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 : 145726 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 145726 -343.77758 -343.77758 292.35519 -326.25666 -90.756548 1294.0788 -343.77758 0 145800 -343.78627 -343.78627 -4.1649051 -0.060695222 6.2676682 -18.701688 -343.78627 0 145900 -343.78638 -343.78638 0.45766146 0.086876384 4.7065493 -3.4204413 -343.78638 0 146000 -343.78638 -343.78638 7.7700756 3.5190064 11.229005 8.5622151 -343.78638 0 146100 -343.78638 -343.78638 0.0014896441 0.13497451 0.033406944 -0.16391252 -343.78638 0 146200 -343.78638 -343.78638 0.20637808 0.18406675 0.10945442 0.32561307 -343.78638 0 146300 -343.78638 -343.78638 -0.0058827878 -0.011161379 -0.01367031 0.0071833255 -343.78638 0 146303 -343.78638 -343.78638 -0.024902992 -0.041400898 -0.024150532 -0.0091575459 -343.78638 0 Loop time of 2.26694 on 1 procs for 577 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.777577631 -343.786384401 -343.786384401 Force two-norm initial, final = 1.70198 6.46359e-05 Force max component initial, final = 1.58999 5.08964e-05 Final line search alpha, max atom move = 1 5.08964e-05 Iterations, force evaluations = 577 1154 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9757 | 1.9757 | 1.9757 | 0.0 | 87.15 Neigh | 0.12632 | 0.12632 | 0.12632 | 0.0 | 5.57 Comm | 0.051054 | 0.051054 | 0.051054 | 0.0 | 2.25 Output | 0.00022507 | 0.00022507 | 0.00022507 | 0.0 | 0.01 Modify | 0.0011449 | 0.0011449 | 0.0011449 | 0.0 | 0.05 Other | | 0.1125 | | | 4.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5890 ave 5890 max 5890 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35762 ave 35762 max 35762 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35762 Ave neighs/atom = 308.293 Neighbor list builds = 109 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 : 146303 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 146303 -343.63164 -343.63164 259.64465 -325.36185 -65.254578 1169.5504 -343.63164 0 146400 -343.63867 -343.63867 -41.648087 -35.666758 -39.367299 -49.910205 -343.63867 0 146500 -343.6387 -343.6387 3.2847652 3.1228445 3.1781128 3.5533384 -343.6387 0 146600 -343.6387 -343.6387 -2.4935819 -1.9162226 -1.7176651 -3.8468579 -343.6387 0 146700 -343.6387 -343.6387 1.415911 0.94053414 1.5608302 1.7463686 -343.6387 0 146800 -343.6387 -343.6387 0.34453975 0.42086425 0.093565928 0.51918908 -343.6387 0 146900 -343.6387 -343.6387 -0.057034406 -0.015894996 -0.074521616 -0.080686607 -343.6387 0 147000 -343.6387 -343.6387 -0.026016849 0.017308489 -0.061831782 -0.033527253 -343.6387 0 147100 -343.6387 -343.6387 0.0002548848 9.1032279e-05 -0.00033193712 0.0010055593 -343.6387 0 147180 -343.6387 -343.6387 0.0083525714 0.0054414327 0.0059523036 0.013663978 -343.6387 0 Loop time of 3.35599 on 1 procs for 877 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.631637938 -343.638703848 -343.638703848 Force two-norm initial, final = 1.54569 1.97525e-05 Force max component initial, final = 1.43751 1.67927e-05 Final line search alpha, max atom move = 1 1.67927e-05 Iterations, force evaluations = 877 1754 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.0279 | 3.0279 | 3.0279 | 0.0 | 90.22 Neigh | 0.09255 | 0.09255 | 0.09255 | 0.0 | 2.76 Comm | 0.060601 | 0.060601 | 0.060601 | 0.0 | 1.81 Output | 0.00031281 | 0.00031281 | 0.00031281 | 0.0 | 0.01 Modify | 0.0016973 | 0.0016973 | 0.0016973 | 0.0 | 0.05 Other | | 0.1729 | | | 5.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5881 ave 5881 max 5881 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35719 ave 35719 max 35719 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35719 Ave neighs/atom = 307.922 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 : 147180 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 147180 -343.50662 -343.50662 230.97911 -277.14787 -45.868717 1015.9539 -343.50662 0 147200 -343.5112 -343.5112 -11.257462 20.727874 -11.151454 -43.348806 -343.5112 0 147300 -343.51187 -343.51187 0.72386928 9.2437366 -6.3528562 -0.71927255 -343.51187 0 147400 -343.51188 -343.51188 -1.1201456 -1.125833 -2.2026907 -0.03191305 -343.51188 0 147500 -343.51189 -343.51189 -0.015241025 0.3627973 -0.15300269 -0.25551768 -343.51189 0 147600 -343.51189 -343.51189 0.3839618 0.60472198 0.24981422 0.2973492 -343.51189 0 147700 -343.51189 -343.51189 -0.016552848 -0.0088391945 -0.019805917 -0.021013434 -343.51189 0 147800 -343.51189 -343.51189 0.00039823061 0.0010338611 0.00062006056 -0.00045922982 -343.51189 0 147900 -343.51189 -343.51189 -9.7117384e-08 -1.0904053e-05 1.1047481e-05 -4.3478011e-07 -343.51189 0 148000 -343.51189 -343.51189 9.8721707e-08 1.6958049e-07 1.0472678e-07 2.1857855e-08 -343.51189 0 148095 -343.51189 -343.51189 3.5096791e-09 2.1654297e-09 6.4943955e-09 1.869212e-09 -343.51189 0 Loop time of 3.62353 on 1 procs for 915 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.506615006 -343.511885504 -343.511885504 Force two-norm initial, final = 1.33995 1.00646e-11 Force max component initial, final = 1.24914 7.98689e-12 Final line search alpha, max atom move = 1 7.98689e-12 Iterations, force evaluations = 915 1830 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.1773 | 3.1773 | 3.1773 | 0.0 | 87.69 Neigh | 0.19376 | 0.19376 | 0.19376 | 0.0 | 5.35 Comm | 0.077015 | 0.077015 | 0.077015 | 0.0 | 2.13 Output | 0.00035286 | 0.00035286 | 0.00035286 | 0.0 | 0.01 Modify | 0.0017977 | 0.0017977 | 0.0017977 | 0.0 | 0.05 Other | | 0.1733 | | | 4.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5879 ave 5879 max 5879 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35742 ave 35742 max 35742 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35742 Ave neighs/atom = 308.121 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 : 148095 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 148095 -343.40422 -343.40422 191.89589 -237.32238 -28.6534 841.66345 -343.40422 0 148100 -343.40656 -343.40656 -156.09484 -50.02417 -255.94189 -162.31845 -343.40656 0 148200 -343.40779 -343.40779 -4.0302992 1.4088409 -14.868024 1.3682857 -343.40779 0 148300 -343.4078 -343.4078 2.3907085 2.6405389 2.767026 1.7645606 -343.4078 0 148400 -343.40781 -343.40781 0.10611699 1.9385413 1.2490288 -2.8692192 -343.40781 0 148500 -343.40781 -343.40781 0.021054142 0.15788212 0.15514199 -0.24986168 -343.40781 0 148600 -343.40781 -343.40781 0.11961544 0.1108641 0.3773574 -0.12937519 -343.40781 0 148681 -343.40781 -343.40781 -0.071859425 -0.013775499 -0.081825533 -0.11997724 -343.40781 0 Loop time of 2.37497 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 = -343.404223592 -343.407807446 -343.407807446 Force two-norm initial, final = 1.11162 0.000197052 Force max component initial, final = 1.03515 0.000147551 Final line search alpha, max atom move = 1 0.000147551 Iterations, force evaluations = 586 1172 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0692 | 2.0692 | 2.0692 | 0.0 | 87.13 Neigh | 0.14482 | 0.14482 | 0.14482 | 0.0 | 6.10 Comm | 0.045602 | 0.045602 | 0.045602 | 0.0 | 1.92 Output | 0.00024462 | 0.00024462 | 0.00024462 | 0.0 | 0.01 Modify | 0.0011375 | 0.0011375 | 0.0011375 | 0.0 | 0.05 Other | | 0.114 | | | 4.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5878 ave 5878 max 5878 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35758 ave 35758 max 35758 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35758 Ave neighs/atom = 308.259 Neighbor list builds = 124 Dangerous builds = 71 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 148681 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 148681 -343.32573 -343.32573 149.54961 -179.35466 -16.347705 644.3512 -343.32573 0 148700 -343.32759 -343.32759 17.463423 28.050354 7.6433522 16.696562 -343.32759 0 148800 -343.32785 -343.32785 -6.4437238 -12.057743 2.7931888 -10.066617 -343.32785 0 148900 -343.32786 -343.32786 0.37318636 0.28156678 0.45487663 0.38311566 -343.32786 0 149000 -343.32786 -343.32786 1.4833511 0.87597478 0.59099496 2.9830835 -343.32786 0 149100 -343.32786 -343.32786 0.12516482 0.15482515 0.22096465 -0.00029532956 -343.32786 0 149200 -343.32786 -343.32786 0.0066752393 -0.0063035716 0.010049152 0.016280137 -343.32786 0 149300 -343.32786 -343.32786 6.6786805e-05 0.00066313985 -0.0018330223 0.0013702429 -343.32786 0 149400 -343.32786 -343.32786 7.7483693e-06 0.00017479819 -0.00024146271 8.9909626e-05 -343.32786 0 149500 -343.32786 -343.32786 1.6325515e-06 1.6226995e-06 1.5151175e-06 1.7598375e-06 -343.32786 0 149577 -343.32786 -343.32786 -1.6540976e-09 -1.1046059e-08 6.0576245e-09 2.6142021e-11 -343.32786 0 Loop time of 3.37738 on 1 procs for 896 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.325725471 -343.327863947 -343.327863947 Force two-norm initial, final = 0.85035 1.79617e-11 Force max component initial, final = 0.792687 1.35929e-11 Final line search alpha, max atom move = 1 1.35929e-11 Iterations, force evaluations = 896 1792 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.069 | 3.069 | 3.069 | 0.0 | 90.87 Neigh | 0.079284 | 0.079284 | 0.079284 | 0.0 | 2.35 Comm | 0.059137 | 0.059137 | 0.059137 | 0.0 | 1.75 Output | 0.00034308 | 0.00034308 | 0.00034308 | 0.0 | 0.01 Modify | 0.0017369 | 0.0017369 | 0.0017369 | 0.0 | 0.05 Other | | 0.1678 | | | 4.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5878 ave 5878 max 5878 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35770 ave 35770 max 35770 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35770 Ave neighs/atom = 308.362 Neighbor list builds = 68 Dangerous builds = 41 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 149577 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 149577 -343.27181 -343.27181 107.72868 -118.71048 -9.0289333 450.92545 -343.27181 0 149600 -343.27276 -343.27276 -1.1067638 -21.026713 -20.779617 38.486039 -343.27276 0 149700 -343.27285 -343.27285 -2.4924459 -1.8045063 -0.18342676 -5.4894047 -343.27285 0 149800 -343.27285 -343.27285 -4.0324902 -4.4582272 -3.9214198 -3.7178236 -343.27285 0 149900 -343.27285 -343.27285 -0.2864401 -0.27865151 -0.21785899 -0.36280979 -343.27285 0 150000 -343.27285 -343.27285 -0.0066311805 0.017990685 -0.044957838 0.0070736123 -343.27285 0 150100 -343.27285 -343.27285 -0.0015265131 0.010528857 0.016527354 -0.03163575 -343.27285 0 150200 -343.27285 -343.27285 -0.0006253038 -0.010095029 0.0037797511 0.0044393669 -343.27285 0 150300 -343.27285 -343.27285 -1.1610856e-05 -3.3438977e-05 -6.0266335e-05 5.8872744e-05 -343.27285 0 150400 -343.27285 -343.27285 -2.1956787e-08 1.5430256e-08 -5.2737723e-09 -7.6026845e-08 -343.27285 0 150427 -343.27285 -343.27285 3.7440986e-09 4.348256e-09 -4.5440208e-09 1.1428061e-08 -343.27285 0 Loop time of 3.27257 on 1 procs for 850 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.271809159 -343.272852362 -343.272852362 Force two-norm initial, final = 0.592577 2.04459e-11 Force max component initial, final = 0.554848 1.40616e-11 Final line search alpha, max atom move = 1 1.40616e-11 Iterations, force evaluations = 850 1700 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.982 | 2.982 | 2.982 | 0.0 | 91.12 Neigh | 0.071015 | 0.071015 | 0.071015 | 0.0 | 2.17 Comm | 0.056413 | 0.056413 | 0.056413 | 0.0 | 1.72 Output | 0.00037289 | 0.00037289 | 0.00037289 | 0.0 | 0.01 Modify | 0.0017686 | 0.0017686 | 0.0017686 | 0.0 | 0.05 Other | | 0.161 | | | 4.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5886 ave 5886 max 5886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35766 ave 35766 max 35766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35766 Ave neighs/atom = 308.328 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 : 150427 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 150427 -343.2428 -343.2428 54.517741 -69.388421 -3.1713623 236.11301 -343.2428 0 150500 -343.2431 -343.2431 2.346822 6.7826376 -1.3475083 1.6053367 -343.2431 0 150600 -343.24311 -343.24311 -0.26209934 -0.30192134 0.36482569 -0.84920238 -343.24311 0 150700 -343.24311 -343.24311 0.20118619 0.23004586 0.28407234 0.089440358 -343.24311 0 150800 -343.24311 -343.24311 0.14940759 0.11959652 0.19271021 0.13591605 -343.24311 0 150900 -343.24311 -343.24311 0.069128495 0.068515067 0.098172212 0.040698205 -343.24311 0 151000 -343.24311 -343.24311 0.037299586 0.03197873 0.01618924 0.063730789 -343.24311 0 151100 -343.24311 -343.24311 0.040078806 0.0022881311 0.028118947 0.089829339 -343.24311 0 151200 -343.24311 -343.24311 0.015368461 0.020428197 -0.028369784 0.05404697 -343.24311 0 151266 -343.24311 -343.24311 0.00018595503 0.00026447185 8.8897127e-05 0.00020449612 -343.24311 0 Loop time of 3.19358 on 1 procs for 839 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.242804188 -343.24311141 -343.24311141 Force two-norm initial, final = 0.313385 4.27426e-07 Force max component initial, final = 0.290573 3.25507e-07 Final line search alpha, max atom move = 1 3.25507e-07 Iterations, force evaluations = 839 1678 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.9 | 2.9 | 2.9 | 0.0 | 90.81 Neigh | 0.071189 | 0.071189 | 0.071189 | 0.0 | 2.23 Comm | 0.055308 | 0.055308 | 0.055308 | 0.0 | 1.73 Output | 0.00030088 | 0.00030088 | 0.00030088 | 0.0 | 0.01 Modify | 0.0016389 | 0.0016389 | 0.0016389 | 0.0 | 0.05 Other | | 0.1652 | | | 5.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5877 ave 5877 max 5877 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35762 ave 35762 max 35762 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35762 Ave neighs/atom = 308.293 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 : 151266 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 151266 -343.23878 -343.23878 5.6642308 -12.339388 -0.88375064 30.215831 -343.23878 0 151300 -343.2388 -343.2388 3.0639678 12.269288 -1.3367375 -1.7406467 -343.2388 0 151400 -343.23881 -343.23881 -1.3252556 -1.3789271 -1.6566508 -0.94018891 -343.23881 0 151500 -343.23881 -343.23881 0.2485108 -0.040012725 -0.082468536 0.86801367 -343.23881 0 151600 -343.23881 -343.23881 0.013295444 0.10529227 -0.0012631406 -0.064142793 -343.23881 0 151700 -343.23881 -343.23881 -0.2084856 -0.28573165 -0.2308496 -0.10887554 -343.23881 0 151800 -343.23881 -343.23881 -0.033436778 -0.051246454 -0.031632092 -0.017431787 -343.23881 0 151853 -343.23881 -343.23881 -0.061350245 -0.095977442 -0.060012142 -0.028061152 -343.23881 0 Loop time of 2.15518 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 = -343.238784519 -343.238806351 -343.238806351 Force two-norm initial, final = 0.0458399 0.00016602 Force max component initial, final = 0.0371879 0.000118125 Final line search alpha, max atom move = 1 0.000118125 Iterations, force evaluations = 587 1174 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9845 | 1.9845 | 1.9845 | 0.0 | 92.08 Neigh | 0.009711 | 0.009711 | 0.009711 | 0.0 | 0.45 Comm | 0.03616 | 0.03616 | 0.03616 | 0.0 | 1.68 Output | 0.00024486 | 0.00024486 | 0.00024486 | 0.0 | 0.01 Modify | 0.001128 | 0.001128 | 0.001128 | 0.0 | 0.05 Other | | 0.1235 | | | 5.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5877 ave 5877 max 5877 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35778 ave 35778 max 35778 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35778 Ave neighs/atom = 308.431 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 : 151853 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 151853 -343.25974 -343.25974 -42.496199 42.471464 2.8424012 -172.80246 -343.25974 0 151900 -343.2599 -343.2599 -4.5429169 1.3660723 -9.6626608 -5.3321623 -343.2599 0 152000 -343.25991 -343.25991 3.5530724 5.9590918 1.6557336 3.0443917 -343.25991 0 152100 -343.25991 -343.25991 0.38806586 0.41128042 0.19546716 0.55745002 -343.25991 0 152200 -343.25991 -343.25991 0.051332154 0.073565367 0.08538791 -0.0049568147 -343.25991 0 152300 -343.25991 -343.25991 0.023635208 0.017233432 0.055637236 -0.0019650444 -343.25991 0 152400 -343.25991 -343.25991 -0.0024515953 -0.0026833549 -0.0021376371 -0.0025337939 -343.25991 0 152500 -343.25991 -343.25991 -3.7514122e-05 -5.42847e-05 -8.893233e-05 3.0674663e-05 -343.25991 0 152600 -343.25991 -343.25991 1.1597171e-07 1.3266557e-06 1.49671e-06 -2.4754506e-06 -343.25991 0 152700 -343.25991 -343.25991 1.2574079e-08 -5.9305437e-08 -4.2558697e-09 1.0128354e-07 -343.25991 0 152716 -343.25991 -343.25991 -9.7178474e-10 -3.4555044e-09 -3.1642155e-09 3.7043657e-09 -343.25991 0 Loop time of 3.23791 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 = -343.259736025 -343.259906709 -343.259906709 Force two-norm initial, final = 0.226583 1.46753e-11 Force max component initial, final = 0.212677 4.55918e-12 Final line search alpha, max atom move = 1 4.55918e-12 Iterations, force evaluations = 863 1726 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.9438 | 2.9438 | 2.9438 | 0.0 | 90.92 Neigh | 0.073905 | 0.073905 | 0.073905 | 0.0 | 2.28 Comm | 0.055659 | 0.055659 | 0.055659 | 0.0 | 1.72 Output | 0.00033736 | 0.00033736 | 0.00033736 | 0.0 | 0.01 Modify | 0.001672 | 0.001672 | 0.001672 | 0.0 | 0.05 Other | | 0.1625 | | | 5.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5877 ave 5877 max 5877 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35778 ave 35778 max 35778 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35778 Ave neighs/atom = 308.431 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 : 152716 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 152716 -343.30553 -343.30553 -80.818658 105.8241 8.252034 -356.53211 -343.30553 0 152800 -343.30623 -343.30623 1.7894502 0.67535414 1.3390618 3.3539347 -343.30623 0 152900 -343.30624 -343.30624 0.19189265 0.22697284 0.069919504 0.2787856 -343.30624 0 153000 -343.30624 -343.30624 0.24823057 0.0017564159 0.21837273 0.52456255 -343.30624 0 153100 -343.30624 -343.30624 -0.086656319 -0.019006131 -0.13130454 -0.10965828 -343.30624 0 153200 -343.30624 -343.30624 -0.043391606 -0.026842482 0.068519829 -0.17185217 -343.30624 0 153300 -343.30624 -343.30624 -0.0099443218 -0.012515036 -0.024797965 0.007480035 -343.30624 0 153400 -343.30624 -343.30624 -0.0040475791 -0.0016541852 -0.0045875033 -0.0059010489 -343.30624 0 153478 -343.30624 -343.30624 6.8744425e-05 7.0630088e-05 6.668098e-05 6.8922208e-05 -343.30624 0 Loop time of 2.83506 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 = -343.305531931 -343.306236603 -343.306236603 Force two-norm initial, final = 0.47327 1.68238e-07 Force max component initial, final = 0.438776 8.69083e-08 Final line search alpha, max atom move = 1 8.69083e-08 Iterations, force evaluations = 762 1524 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5672 | 2.5672 | 2.5672 | 0.0 | 90.55 Neigh | 0.061435 | 0.061435 | 0.061435 | 0.0 | 2.17 Comm | 0.057957 | 0.057957 | 0.057957 | 0.0 | 2.04 Output | 0.00026608 | 0.00026608 | 0.00026608 | 0.0 | 0.01 Modify | 0.0014534 | 0.0014534 | 0.0014534 | 0.0 | 0.05 Other | | 0.1467 | | | 5.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5861 ave 5861 max 5861 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35770 ave 35770 max 35770 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35770 Ave neighs/atom = 308.362 Neighbor list builds = 52 Dangerous builds = 28 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 153478 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 153478 -343.37581 -343.37581 -132.41549 152.59435 10.752205 -560.59303 -343.37581 0 153500 -343.37726 -343.37726 80.25332 107.32008 124.58155 8.8583355 -343.37726 0 153600 -343.37746 -343.37746 11.909401 9.8204595 7.8840723 18.023672 -343.37746 0 153700 -343.37748 -343.37748 1.2858093 2.863117 -3.977405 4.9717158 -343.37748 0 153800 -343.37748 -343.37748 0.0055811052 0.51406725 0.14296979 -0.64029373 -343.37748 0 153900 -343.37748 -343.37748 0.19308591 0.17796529 0.13375874 0.2675337 -343.37748 0 154000 -343.37748 -343.37748 -0.013657984 -0.016383812 -0.038212247 0.013622108 -343.37748 0 154044 -343.37748 -343.37748 0.0041811264 0.018668311 -0.0019840127 -0.0041409188 -343.37748 0 Loop time of 2.21306 on 1 procs for 566 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 = -343.375807249 -343.377476506 -343.377476506 Force two-norm initial, final = 0.73801 2.47936e-05 Force max component initial, final = 0.689826 2.2966e-05 Final line search alpha, max atom move = 1 2.2966e-05 Iterations, force evaluations = 566 1132 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9235 | 1.9235 | 1.9235 | 0.0 | 86.92 Neigh | 0.13337 | 0.13337 | 0.13337 | 0.0 | 6.03 Comm | 0.042082 | 0.042082 | 0.042082 | 0.0 | 1.90 Output | 0.00022578 | 0.00022578 | 0.00022578 | 0.0 | 0.01 Modify | 0.0011117 | 0.0011117 | 0.0011117 | 0.0 | 0.05 Other | | 0.1127 | | | 5.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5871 ave 5871 max 5871 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35767 ave 35767 max 35767 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35767 Ave neighs/atom = 308.336 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 : 154044 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 154044 -343.47033 -343.47033 -163.30536 210.95437 20.493559 -721.36401 -343.47033 0 154100 -343.47312 -343.47312 5.9861967 9.519063 21.142373 -12.702846 -343.47312 0 154200 -343.47322 -343.47322 9.972607 6.1004092 -0.34638416 24.163796 -343.47322 0 154300 -343.47322 -343.47322 -0.45691596 -1.8239419 -1.1922189 1.645413 -343.47322 0 154400 -343.47323 -343.47323 0.51677573 -0.030616184 0.49053452 1.0904089 -343.47323 0 154500 -343.47323 -343.47323 0.03863326 -0.17405557 -0.034764228 0.32471958 -343.47323 0 154600 -343.47323 -343.47323 -0.084127628 -0.13930033 -0.064555853 -0.0485267 -343.47323 0 154700 -343.47323 -343.47323 -0.069658892 -0.032716072 -0.10452568 -0.071734925 -343.47323 0 154800 -343.47323 -343.47323 9.5231103e-05 0.00047231442 0.00049003423 -0.00067665534 -343.47323 0 154900 -343.47323 -343.47323 1.9043772e-06 1.1800455e-06 3.1063341e-06 1.4267518e-06 -343.47323 0 154931 -343.47323 -343.47323 -2.9130433e-08 1.3769231e-07 3.1310397e-08 -2.5639401e-07 -343.47323 0 Loop time of 3.55018 on 1 procs for 887 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.470334225 -343.473225694 -343.473225694 Force two-norm initial, final = 0.955879 3.61432e-10 Force max component initial, final = 0.887495 3.15457e-10 Final line search alpha, max atom move = 1 3.15457e-10 Iterations, force evaluations = 887 1774 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.0446 | 3.0446 | 3.0446 | 0.0 | 85.76 Neigh | 0.25839 | 0.25839 | 0.25839 | 0.0 | 7.28 Comm | 0.071162 | 0.071162 | 0.071162 | 0.0 | 2.00 Output | 0.0003531 | 0.0003531 | 0.0003531 | 0.0 | 0.01 Modify | 0.0017099 | 0.0017099 | 0.0017099 | 0.0 | 0.05 Other | | 0.174 | | | 4.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5872 ave 5872 max 5872 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35752 ave 35752 max 35752 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35752 Ave neighs/atom = 308.207 Neighbor list builds = 218 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 : 154931 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 154931 -343.588 -343.588 -199.52194 253.36666 33.59495 -885.52744 -343.588 0 155000 -343.59232 -343.59232 4.0800958 8.7901216 3.8815117 -0.43134589 -343.59232 0 155100 -343.59241 -343.59241 -5.2858268 -3.5053722 -7.8610575 -4.4910507 -343.59241 0 155200 -343.59241 -343.59241 -0.27677062 -0.31364895 -0.20780151 -0.30886141 -343.59241 0 155300 -343.59241 -343.59241 -0.028003913 -0.59748815 -0.22121281 0.73468922 -343.59241 0 155400 -343.59241 -343.59241 -0.0069085894 0.012594235 -0.001562074 -0.03175793 -343.59241 0 155500 -343.59241 -343.59241 -0.00085536017 -0.0014758149 -0.0019616789 0.00087141326 -343.59241 0 155585 -343.59241 -343.59241 -0.00029597705 -9.5926054e-05 0.00011233471 -0.00090433981 -343.59241 0 Loop time of 2.56817 on 1 procs for 654 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.588003031 -343.592410704 -343.592410704 Force two-norm initial, final = 1.17167 1.26687e-06 Force max component initial, final = 1.08921 1.11243e-06 Final line search alpha, max atom move = 1 1.11243e-06 Iterations, force evaluations = 654 1308 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2578 | 2.2578 | 2.2578 | 0.0 | 87.91 Neigh | 0.12927 | 0.12927 | 0.12927 | 0.0 | 5.03 Comm | 0.051069 | 0.051069 | 0.051069 | 0.0 | 1.99 Output | 0.00022507 | 0.00022507 | 0.00022507 | 0.0 | 0.01 Modify | 0.0012913 | 0.0012913 | 0.0012913 | 0.0 | 0.05 Other | | 0.1285 | | | 5.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5881 ave 5881 max 5881 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35756 ave 35756 max 35756 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35756 Ave neighs/atom = 308.241 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 : 155585 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 155585 -343.72707 -343.72707 -239.66415 274.88175 46.713188 -1040.5874 -343.72707 0 155600 -343.73179 -343.73179 -47.835136 -115.29775 -82.880484 54.672826 -343.73179 0 155700 -343.73312 -343.73312 -2.4088639 30.354908 6.4976134 -44.079113 -343.73312 0 155800 -343.73318 -343.73318 6.0970976 10.874407 2.70327 4.713616 -343.73318 0 155900 -343.73319 -343.73319 0.42815764 0.049943311 0.63123006 0.60329955 -343.73319 0 156000 -343.73319 -343.73319 0.36200103 0.47219385 0.18954143 0.4242678 -343.73319 0 156100 -343.73319 -343.73319 0.094630344 0.15281235 0.22585868 -0.094779994 -343.73319 0 156142 -343.73319 -343.73319 -0.076440602 -0.107349 -0.10681517 -0.015157643 -343.73319 0 Loop time of 2.25582 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 = -343.727071218 -343.733185799 -343.733185799 Force two-norm initial, final = 1.36922 0.000201227 Force max component initial, final = 1.27958 0.000131939 Final line search alpha, max atom move = 1 0.000131939 Iterations, force evaluations = 557 1114 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8982 | 1.8982 | 1.8982 | 0.0 | 84.14 Neigh | 0.19679 | 0.19679 | 0.19679 | 0.0 | 8.72 Comm | 0.054742 | 0.054742 | 0.054742 | 0.0 | 2.43 Output | 0.00023222 | 0.00023222 | 0.00023222 | 0.0 | 0.01 Modify | 0.00107 | 0.00107 | 0.00107 | 0.0 | 0.05 Other | | 0.1048 | | | 4.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5873 ave 5873 max 5873 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35768 ave 35768 max 35768 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35768 Ave neighs/atom = 308.345 Neighbor list builds = 165 Dangerous builds = 104 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 156142 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 156142 -343.88511 -343.88511 -261.56634 302.00822 67.4877 -1154.1949 -343.88511 0 156200 -343.89247 -343.89247 -56.407963 -99.343517 -38.524336 -31.356036 -343.89247 0 156300 -343.89282 -343.89282 4.7444371 1.6089703 9.7765809 2.8477601 -343.89282 0 156400 -343.89283 -343.89283 0.53683746 2.5179248 -0.14870422 -0.75870818 -343.89283 0 156500 -343.89283 -343.89283 -0.21517641 -0.13499994 -0.14868208 -0.36184722 -343.89283 0 156600 -343.89283 -343.89283 -0.21930492 -1.0259605 -0.50977601 0.8778218 -343.89283 0 156700 -343.89283 -343.89283 -0.047877433 -0.048823891 -0.02360903 -0.071199378 -343.89283 0 156711 -343.89283 -343.89283 0.0055093996 0.032250129 -0.0028082264 -0.012913704 -343.89283 0 Loop time of 2.29904 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 = -343.885107508 -343.892828664 -343.892828664 Force two-norm initial, final = 1.51924 4.36181e-05 Force max component initial, final = 1.41881 3.9622e-05 Final line search alpha, max atom move = 1 3.9622e-05 Iterations, force evaluations = 569 1138 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.933 | 1.933 | 1.933 | 0.0 | 84.08 Neigh | 0.20452 | 0.20452 | 0.20452 | 0.0 | 8.90 Comm | 0.052836 | 0.052836 | 0.052836 | 0.0 | 2.30 Output | 0.00023079 | 0.00023079 | 0.00023079 | 0.0 | 0.01 Modify | 0.0011013 | 0.0011013 | 0.0011013 | 0.0 | 0.05 Other | | 0.1073 | | | 4.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5881 ave 5881 max 5881 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35791 ave 35791 max 35791 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35791 Ave neighs/atom = 308.543 Neighbor list builds = 172 Dangerous builds = 110 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 156711 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 156711 -344.05802 -344.05802 -283.91901 285.49855 97.476536 -1234.7321 -344.05802 0 156800 -344.06696 -344.06696 0.40044194 -12.306997 6.2195101 7.288813 -344.06696 0 156900 -344.0671 -344.0671 0.22875474 -0.17251732 1.2484111 -0.38962959 -344.0671 0 157000 -344.0671 -344.0671 -0.23849845 -0.44526565 0.32326823 -0.59349794 -344.0671 0 157100 -344.0671 -344.0671 -0.073306104 6.6218801e-05 -0.037326444 -0.18265809 -344.0671 0 157200 -344.0671 -344.0671 0.096054406 0.19873553 0.089453202 -2.5513888e-05 -344.0671 0 157284 -344.0671 -344.0671 0.0023817523 0.0090704045 0.0023256415 -0.004250789 -344.0671 0 Loop time of 2.21748 on 1 procs for 573 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -344.058021374 -344.06709824 -344.06709824 Force two-norm initial, final = 1.6172 1.26796e-05 Force max component initial, final = 1.51727 1.11394e-05 Final line search alpha, max atom move = 1 1.11394e-05 Iterations, force evaluations = 573 1146 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9297 | 1.9297 | 1.9297 | 0.0 | 87.02 Neigh | 0.12788 | 0.12788 | 0.12788 | 0.0 | 5.77 Comm | 0.050735 | 0.050735 | 0.050735 | 0.0 | 2.29 Output | 0.0001924 | 0.0001924 | 0.0001924 | 0.0 | 0.01 Modify | 0.0011036 | 0.0011036 | 0.0011036 | 0.0 | 0.05 Other | | 0.1078 | | | 4.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5881 ave 5881 max 5881 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35803 ave 35803 max 35803 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35803 Ave neighs/atom = 308.647 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 : 157284 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 157284 -344.24011 -344.24011 -298.28905 253.43015 122.86891 -1271.1662 -344.24011 0 157300 -344.24867 -344.24867 52.016156 135.9915 18.320618 1.7363497 -344.24867 0 157400 -344.24998 -344.24998 6.6260122 -5.9770556 13.00216 12.852932 -344.24998 0 157500 -344.25001 -344.25001 -3.3332729 -7.7663032 -2.6153983 0.38188277 -344.25001 0 157600 -344.25001 -344.25001 0.33213315 0.33773467 0.92777138 -0.26910661 -344.25001 0 157700 -344.25001 -344.25001 0.10906533 -0.29526621 0.089945737 0.53251647 -344.25001 0 157800 -344.25001 -344.25001 -0.014121208 0.070034327 -0.061548001 -0.050849949 -344.25001 0 157900 -344.25001 -344.25001 -0.0011765576 -0.0014948511 1.7139147e-05 -0.0020519607 -344.25001 0 158000 -344.25001 -344.25001 1.4425918e-07 -1.2819236e-06 -1.4571294e-06 3.1718306e-06 -344.25001 0 158073 -344.25001 -344.25001 -4.0404155e-08 -8.259204e-08 -7.7809548e-08 3.9189122e-08 -344.25001 0 Loop time of 3.03492 on 1 procs for 789 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -344.240112615 -344.250011511 -344.250011511 Force two-norm initial, final = 1.65789 1.54885e-10 Force max component initial, final = 1.56146 1.01393e-10 Final line search alpha, max atom move = 1 1.01393e-10 Iterations, force evaluations = 789 1578 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.6716 | 2.6716 | 2.6716 | 0.0 | 88.03 Neigh | 0.13947 | 0.13947 | 0.13947 | 0.0 | 4.60 Comm | 0.057185 | 0.057185 | 0.057185 | 0.0 | 1.88 Output | 0.00032091 | 0.00032091 | 0.00032091 | 0.0 | 0.01 Modify | 0.0015554 | 0.0015554 | 0.0015554 | 0.0 | 0.05 Other | | 0.1647 | | | 5.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5881 ave 5881 max 5881 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35815 ave 35815 max 35815 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35815 Ave neighs/atom = 308.75 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 : 158073 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 158073 -344.42374 -344.42374 -295.85317 202.53512 162.15141 -1252.2461 -344.42374 0 158100 -344.43274 -344.43274 31.282996 20.201098 -5.1138101 78.761701 -344.43274 0 158200 -344.43361 -344.43361 5.8299635 11.076481 1.803423 4.6099868 -344.43361 0 158300 -344.43363 -344.43363 -2.1476918 -0.52662184 -4.760796 -1.1556575 -344.43363 0 158400 -344.43363 -344.43363 -2.5691065 -4.4366774 -2.721322 -0.54932024 -344.43363 0 158500 -344.43363 -344.43363 -0.49289893 -1.2761958 -0.45778672 0.25528572 -344.43363 0 158583 -344.43363 -344.43363 0.02809503 0.024905897 0.0037321292 0.055647064 -344.43363 0 Loop time of 2.05852 on 1 procs for 510 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -344.423742256 -344.433630378 -344.433630378 Force two-norm initial, final = 1.62962 8.76805e-05 Force max component initial, final = 1.53763 6.83427e-05 Final line search alpha, max atom move = 1 6.83427e-05 Iterations, force evaluations = 510 1020 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.771 | 1.771 | 1.771 | 0.0 | 86.03 Neigh | 0.14553 | 0.14553 | 0.14553 | 0.0 | 7.07 Comm | 0.040211 | 0.040211 | 0.040211 | 0.0 | 1.95 Output | 0.00018549 | 0.00018549 | 0.00018549 | 0.0 | 0.01 Modify | 0.0010092 | 0.0010092 | 0.0010092 | 0.0 | 0.05 Other | | 0.1006 | | | 4.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5881 ave 5881 max 5881 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35850 ave 35850 max 35850 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35850 Ave neighs/atom = 309.052 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 : 158583 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 158583 -344.59943 -344.59943 -281.2307 119.29214 211.69244 -1174.6767 -344.59943 0 158600 -344.60705 -344.60705 37.996768 122.04177 10.92224 -18.973703 -344.60705 0 158700 -344.60829 -344.60829 1.6009756 -3.6485677 7.8733801 0.57811445 -344.60829 0 158800 -344.60835 -344.60835 -8.8680222 -6.9132386 -4.8857458 -14.805082 -344.60835 0 158900 -344.60836 -344.60836 -0.073661264 -1.1000305 0.44452542 0.43452131 -344.60836 0 159000 -344.60836 -344.60836 0.11670666 0.27637469 0.13468185 -0.06093656 -344.60836 0 159100 -344.60836 -344.60836 0.14314377 0.14779877 0.047441842 0.23419068 -344.60836 0 159200 -344.60836 -344.60836 -0.0030553944 -0.0034317124 -0.0019198951 -0.0038145758 -344.60836 0 159270 -344.60836 -344.60836 -7.9069329e-05 -7.6720614e-05 -6.804336e-05 -9.2444012e-05 -344.60836 0 Loop time of 2.74416 on 1 procs for 687 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -344.599429805 -344.608356749 -344.608356749 Force two-norm initial, final = 1.52922 2.3883e-07 Force max component initial, final = 1.44186 1.13495e-07 Final line search alpha, max atom move = 1 1.13495e-07 Iterations, force evaluations = 687 1374 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3675 | 2.3675 | 2.3675 | 0.0 | 86.27 Neigh | 0.1835 | 0.1835 | 0.1835 | 0.0 | 6.69 Comm | 0.053781 | 0.053781 | 0.053781 | 0.0 | 1.96 Output | 0.00027061 | 0.00027061 | 0.00027061 | 0.0 | 0.01 Modify | 0.0013475 | 0.0013475 | 0.0013475 | 0.0 | 0.05 Other | | 0.1378 | | | 5.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5879 ave 5879 max 5879 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35894 ave 35894 max 35894 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35894 Ave neighs/atom = 309.431 Neighbor list builds = 153 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 : 159270 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 159270 -344.7564 -344.7564 -242.39442 18.135545 269.7853 -1015.1041 -344.7564 0 159300 -344.76243 -344.76243 -63.256912 -148.59966 9.5516621 -50.722737 -344.76243 0 159400 -344.76327 -344.76327 -21.324572 -18.399934 -5.620725 -39.953057 -344.76327 0 159500 -344.76335 -344.76335 -2.2193811 0.92942845 -14.277114 6.6895419 -344.76335 0 159600 -344.76335 -344.76335 7.7513817 9.7523944 9.1291177 4.3726329 -344.76335 0 159700 -344.76335 -344.76335 -0.36546434 -0.12523409 0.089035631 -1.0601946 -344.76335 0 159800 -344.76335 -344.76335 0.61208033 0.32477187 0.32464678 1.1868224 -344.76335 0 159900 -344.76335 -344.76335 -0.038043476 0.046811317 -0.020918623 -0.14002312 -344.76335 0 159963 -344.76335 -344.76335 0.00070615256 0.0022876725 -0.0073591759 0.0071899611 -344.76335 0 Loop time of 2.86185 on 1 procs for 693 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -344.756396527 -344.763353792 -344.763353792 Force two-norm initial, final = 1.33987 1.61007e-05 Force max component initial, final = 1.24557 9.02642e-06 Final line search alpha, max atom move = 1 9.02642e-06 Iterations, force evaluations = 693 1386 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3893 | 2.3893 | 2.3893 | 0.0 | 83.49 Neigh | 0.27617 | 0.27617 | 0.27617 | 0.0 | 9.65 Comm | 0.064806 | 0.064806 | 0.064806 | 0.0 | 2.26 Output | 0.000278 | 0.000278 | 0.000278 | 0.0 | 0.01 Modify | 0.0013216 | 0.0013216 | 0.0013216 | 0.0 | 0.05 Other | | 0.13 | | | 4.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5878 ave 5878 max 5878 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35926 ave 35926 max 35926 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35926 Ave neighs/atom = 309.707 Neighbor list builds = 235 Dangerous builds = 129 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 159963 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 159963 -344.88339 -344.88339 -189.53705 -93.450337 327.53445 -802.69525 -344.88339 0 160000 -344.88765 -344.88765 107.2682 171.86047 132.85506 17.089052 -344.88765 0 160100 -344.88793 -344.88793 17.885076 8.0025683 13.322331 32.330327 -344.88793 0 160200 -344.88794 -344.88794 -0.14352303 -0.093841993 0.043905619 -0.38063272 -344.88794 0 160300 -344.88794 -344.88794 -0.0045435129 -0.48197218 0.7844468 -0.31610516 -344.88794 0 160400 -344.88794 -344.88794 -0.089502709 -0.1922297 0.081535486 -0.15781392 -344.88794 0 160500 -344.88794 -344.88794 0.00023573199 0.018096309 0.14385993 -0.16124904 -344.88794 0 160585 -344.88794 -344.88794 0.0069379538 -0.051216421 0.030379567 0.041650715 -344.88794 0 Loop time of 2.44916 on 1 procs for 622 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -344.883394053 -344.887938507 -344.887938507 Force two-norm initial, final = 1.10954 9.67831e-05 Force max component initial, final = 0.984665 6.28137e-05 Final line search alpha, max atom move = 1 6.28137e-05 Iterations, force evaluations = 622 1244 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1489 | 2.1489 | 2.1489 | 0.0 | 87.74 Neigh | 0.12514 | 0.12514 | 0.12514 | 0.0 | 5.11 Comm | 0.047031 | 0.047031 | 0.047031 | 0.0 | 1.92 Output | 0.00022626 | 0.00022626 | 0.00022626 | 0.0 | 0.01 Modify | 0.0012002 | 0.0012002 | 0.0012002 | 0.0 | 0.05 Other | | 0.1267 | | | 5.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5886 ave 5886 max 5886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35994 ave 35994 max 35994 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35994 Ave neighs/atom = 310.293 Neighbor list builds = 110 Dangerous builds = 66 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 160585 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 160585 -344.97201 -344.97201 -127.00548 -216.26479 384.38151 -549.13316 -344.97201 0 160600 -344.97387 -344.97387 -168.42079 -36.166089 -90.278647 -378.81764 -344.97387 0 160700 -344.97421 -344.97421 -2.6397235 3.6868498 -2.8263644 -8.779656 -344.97421 0 160800 -344.97424 -344.97424 1.9511761 1.3903355 1.1198159 3.343377 -344.97424 0 160900 -344.97424 -344.97424 -0.086556753 1.2559812 1.7434625 -3.259114 -344.97424 0 161000 -344.97424 -344.97424 0.2366563 0.58076856 0.29859745 -0.16939712 -344.97424 0 161100 -344.97424 -344.97424 0.0012609504 0.0011416705 0.001323867 0.0013173136 -344.97424 0 161200 -344.97424 -344.97424 -0.00038905737 -0.00033667934 -0.00030790546 -0.00052258731 -344.97424 0 161300 -344.97424 -344.97424 -8.3334355e-07 -6.9514625e-07 -9.2560612e-07 -8.7927829e-07 -344.97424 0 161306 -344.97424 -344.97424 -1.0733311e-07 2.6774562e-06 -2.9036409e-06 -9.5814654e-08 -344.97424 0 Loop time of 2.83195 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 = -344.972009058 -344.974236023 -344.974236023 Force two-norm initial, final = 0.888067 5.241e-09 Force max component initial, final = 0.673474 3.55972e-09 Final line search alpha, max atom move = 1 3.55972e-09 Iterations, force evaluations = 721 1442 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5194 | 2.5194 | 2.5194 | 0.0 | 88.96 Neigh | 0.11851 | 0.11851 | 0.11851 | 0.0 | 4.18 Comm | 0.051445 | 0.051445 | 0.051445 | 0.0 | 1.82 Output | 0.00030851 | 0.00030851 | 0.00030851 | 0.0 | 0.01 Modify | 0.0014031 | 0.0014031 | 0.0014031 | 0.0 | 0.05 Other | | 0.1409 | | | 4.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5886 ave 5886 max 5886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 36042 ave 36042 max 36042 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 36042 Ave neighs/atom = 310.707 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 : 161306 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 161306 -345.01828 -345.01828 -78.216455 -339.24119 409.03807 -304.44625 -345.01828 0 161400 -345.01904 -345.01904 -1.8105443 -7.5919655 2.4522378 -0.29190536 -345.01904 0 161500 -345.01904 -345.01904 2.3564268 4.851957 4.1174744 -1.900151 -345.01904 0 161600 -345.01905 -345.01905 0.021858454 0.51346731 -0.30505884 -0.14283311 -345.01905 0 161700 -345.01905 -345.01905 -0.089689945 -0.10560154 -0.11466887 -0.048799428 -345.01905 0 161800 -345.01905 -345.01905 -0.0053233357 0.010811084 0.031602583 -0.058383674 -345.01905 0 161862 -345.01905 -345.01905 -0.00073688487 0.0051453482 -0.012548658 0.0051926553 -345.01905 0 Loop time of 2.18462 on 1 procs for 556 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -345.01827664 -345.019046148 -345.019046148 Force two-norm initial, final = 0.759249 1.80921e-05 Force max component initial, final = 0.501591 1.53822e-05 Final line search alpha, max atom move = 1 1.53822e-05 Iterations, force evaluations = 556 1112 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9574 | 1.9574 | 1.9574 | 0.0 | 89.60 Neigh | 0.07361 | 0.07361 | 0.07361 | 0.0 | 3.37 Comm | 0.044929 | 0.044929 | 0.044929 | 0.0 | 2.06 Output | 0.00018787 | 0.00018787 | 0.00018787 | 0.0 | 0.01 Modify | 0.0010874 | 0.0010874 | 0.0010874 | 0.0 | 0.05 Other | | 0.1074 | | | 4.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5886 ave 5886 max 5886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 36054 ave 36054 max 36054 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 36054 Ave neighs/atom = 310.81 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 : 161862 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 161862 -345.02458 -345.02458 -11.299577 -435.71945 438.15029 -36.329569 -345.02458 0 161900 -345.02479 -345.02479 -0.83748504 -1.9278945 0.90327272 -1.4878334 -345.02479 0 162000 -345.02479 -345.02479 0.1596213 -1.5182466 1.6565609 0.34054961 -345.02479 0 162100 -345.02479 -345.02479 0.075633793 0.27090034 0.23616863 -0.28016759 -345.02479 0 162200 -345.02479 -345.02479 0.15786678 0.16884986 0.19186079 0.1128897 -345.02479 0 162227 -345.02479 -345.02479 -0.0053934902 0.003820982 0.0033386329 -0.023340085 -345.02479 0 Loop time of 1.3755 on 1 procs for 365 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -345.024580575 -345.024793178 -345.024793178 Force two-norm initial, final = 0.759518 4.91856e-05 Force max component initial, final = 0.537249 2.86192e-05 Final line search alpha, max atom move = 1 2.86192e-05 Iterations, force evaluations = 365 730 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2542 | 1.2542 | 1.2542 | 0.0 | 91.18 Neigh | 0.0217 | 0.0217 | 0.0217 | 0.0 | 1.58 Comm | 0.023472 | 0.023472 | 0.023472 | 0.0 | 1.71 Output | 0.00015187 | 0.00015187 | 0.00015187 | 0.0 | 0.01 Modify | 0.00073051 | 0.00073051 | 0.00073051 | 0.0 | 0.05 Other | | 0.07522 | | | 5.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5886 ave 5886 max 5886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 36054 ave 36054 max 36054 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 36054 Ave neighs/atom = 310.81 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 : 162227 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 162227 -344.9871 -344.9871 61.172032 -0.40121125 -64.341599 248.25891 -344.9871 0 162300 -344.98751 -344.98751 -0.70411732 -2.2130074 0.9302094 -0.82955397 -344.98751 0 162400 -344.98752 -344.98752 0.18124737 0.31693214 0.054965736 0.17184423 -344.98752 0 162500 -344.98752 -344.98752 -0.12108675 -0.13438793 -0.1373434 -0.091528913 -344.98752 0 162600 -344.98752 -344.98752 -0.021942003 -0.023633355 -0.020779577 -0.021413076 -344.98752 0 162700 -344.98752 -344.98752 3.7205211e-07 2.053386e-07 5.3354944e-07 3.772683e-07 -344.98752 0 162800 -344.98752 -344.98752 3.4100476e-09 1.5698901e-08 2.2106028e-09 -7.6793609e-09 -344.98752 0 162838 -344.98752 -344.98752 2.4227687e-08 3.3498377e-08 1.5002302e-08 2.4182381e-08 -344.98752 0 Loop time of 2.34019 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 = -344.987098175 -344.987517759 -344.987517759 Force two-norm initial, final = 0.327657 5.63707e-11 Force max component initial, final = 0.304406 4.10772e-11 Final line search alpha, max atom move = 1 4.10772e-11 Iterations, force evaluations = 611 1222 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1383 | 2.1383 | 2.1383 | 0.0 | 91.37 Neigh | 0.040915 | 0.040915 | 0.040915 | 0.0 | 1.75 Comm | 0.043844 | 0.043844 | 0.043844 | 0.0 | 1.87 Output | 0.0002408 | 0.0002408 | 0.0002408 | 0.0 | 0.01 Modify | 0.0012047 | 0.0012047 | 0.0012047 | 0.0 | 0.05 Other | | 0.1157 | | | 4.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5886 ave 5886 max 5886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 36054 ave 36054 max 36054 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 36054 Ave neighs/atom = 310.81 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 : 162838 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 162838 -344.95255 -344.95255 50.216007 -490.63406 412.47497 228.80711 -344.95255 0 162900 -344.95309 -344.95309 2.8802828 1.1878627 4.3605553 3.0924305 -344.95309 0 163000 -344.9531 -344.9531 1.086849 1.0163457 3.4885321 -1.2443309 -344.9531 0 163100 -344.9531 -344.9531 -0.14297483 0.013438348 -0.37254714 -0.069815704 -344.9531 0 163200 -344.9531 -344.9531 -0.038459966 -0.14840803 0.1107145 -0.077686368 -344.9531 0 163300 -344.9531 -344.9531 -0.0014191791 -0.0016585068 -0.0018515819 -0.00074744848 -344.9531 0 163383 -344.9531 -344.9531 0.00033898014 0.0004314781 0.00027166819 0.00031379413 -344.9531 0 Loop time of 2.08913 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 = -344.952553715 -344.953101844 -344.953101844 Force two-norm initial, final = 0.839067 9.72883e-07 Force max component initial, final = 0.601632 5.2931e-07 Final line search alpha, max atom move = 1 5.2931e-07 Iterations, force evaluations = 545 1090 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8657 | 1.8657 | 1.8657 | 0.0 | 89.31 Neigh | 0.059057 | 0.059057 | 0.059057 | 0.0 | 2.83 Comm | 0.03764 | 0.03764 | 0.03764 | 0.0 | 1.80 Output | 0.00019383 | 0.00019383 | 0.00019383 | 0.0 | 0.01 Modify | 0.0010607 | 0.0010607 | 0.0010607 | 0.0 | 0.05 Other | | 0.1255 | | | 6.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5886 ave 5886 max 5886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 36054 ave 36054 max 36054 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 36054 Ave neighs/atom = 310.81 Neighbor list builds = 46 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 : 163383 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 163383 -344.89682 -344.89682 91.713781 -496.38218 396.92921 374.59431 -344.89682 0 163400 -344.89776 -344.89776 -33.943005 82.508613 -148.87798 -35.459654 -344.89776 0 163500 -344.89791 -344.89791 -1.7087082 -8.4682508 -8.0733446 11.415471 -344.89791 0 163600 -344.89791 -344.89791 -0.8385927 0.20126601 1.5183878 -4.2354319 -344.89791 0 163700 -344.89791 -344.89791 -0.24976938 -0.15540539 -0.27027877 -0.32362399 -344.89791 0 163800 -344.89791 -344.89791 0.066455717 0.030676793 0.081519652 0.087170707 -344.89791 0 163847 -344.89791 -344.89791 -0.023966779 -0.037986598 -0.0025629576 -0.03135078 -344.89791 0 Loop time of 1.86604 on 1 procs for 464 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -344.896821581 -344.897913325 -344.897913325 Force two-norm initial, final = 0.915139 9.66098e-05 Force max component initial, final = 0.608711 4.66036e-05 Final line search alpha, max atom move = 1 4.66036e-05 Iterations, force evaluations = 464 928 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5848 | 1.5848 | 1.5848 | 0.0 | 84.93 Neigh | 0.14148 | 0.14148 | 0.14148 | 0.0 | 7.58 Comm | 0.037124 | 0.037124 | 0.037124 | 0.0 | 1.99 Output | 0.00020099 | 0.00020099 | 0.00020099 | 0.0 | 0.01 Modify | 0.00089788 | 0.00089788 | 0.00089788 | 0.0 | 0.05 Other | | 0.1015 | | | 5.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5887 ave 5887 max 5887 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 36022 ave 36022 max 36022 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 36022 Ave neighs/atom = 310.534 Neighbor list builds = 117 Dangerous builds = 74 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 163847 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 163847 -344.83074 -344.83074 121.11409 -468.22579 366.44432 465.12372 -344.83074 0 163900 -344.83216 -344.83216 0.72546262 30.582572 -6.623081 -21.783103 -344.83216 0 164000 -344.8322 -344.8322 3.3489826 5.6758364 1.4408092 2.9303021 -344.8322 0 164100 -344.8322 -344.8322 0.16586914 0.29813211 -0.083413959 0.28288926 -344.8322 0 164200 -344.8322 -344.8322 -0.0038880293 0.38989053 -1.0544003 0.65284573 -344.8322 0 164300 -344.8322 -344.8322 -0.0080888658 -0.0095317181 -0.0023711249 -0.012363754 -344.8322 0 164400 -344.8322 -344.8322 4.8453137e-05 8.0354176e-05 0.00017853414 -0.00011352891 -344.8322 0 164424 -344.8322 -344.8322 0.00081073395 0.0001304261 0.0014184524 0.00088332337 -344.8322 0 Loop time of 2.26612 on 1 procs for 577 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -344.830736087 -344.832202443 -344.832202443 Force two-norm initial, final = 0.940318 2.0745e-06 Force max component initial, final = 0.574235 1.73941e-06 Final line search alpha, max atom move = 1 1.73941e-06 Iterations, force evaluations = 577 1154 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0231 | 2.0231 | 2.0231 | 0.0 | 89.27 Neigh | 0.084628 | 0.084628 | 0.084628 | 0.0 | 3.73 Comm | 0.040344 | 0.040344 | 0.040344 | 0.0 | 1.78 Output | 0.000247 | 0.000247 | 0.000247 | 0.0 | 0.01 Modify | 0.0011194 | 0.0011194 | 0.0011194 | 0.0 | 0.05 Other | | 0.1167 | | | 5.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5887 ave 5887 max 5887 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35966 ave 35966 max 35966 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35966 Ave neighs/atom = 310.052 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 : 164424 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 164424 -344.76385 -344.76385 115.54125 -429.95959 314.15957 462.42377 -344.76385 0 164500 -344.76527 -344.76527 -28.046007 -17.290901 -49.378858 -17.468263 -344.76527 0 164600 -344.76531 -344.76531 1.6194176 -0.84766201 1.1458315 4.5600832 -344.76531 0 164700 -344.76531 -344.76531 -0.98993969 -0.60832988 -0.41815568 -1.9433335 -344.76531 0 164800 -344.76531 -344.76531 -0.4582702 -0.11796199 -0.84401926 -0.41282935 -344.76531 0 164900 -344.76531 -344.76531 -0.66272483 -0.94955242 -0.87400017 -0.1646219 -344.76531 0 165000 -344.76531 -344.76531 -0.0091721586 -0.0046767289 -0.0040487638 -0.018790983 -344.76531 0 165100 -344.76531 -344.76531 -0.00024638289 0.0034989303 -0.029538307 0.025300228 -344.76531 0 165200 -344.76531 -344.76531 1.1729928e-05 1.0363969e-05 1.1469615e-05 1.3356199e-05 -344.76531 0 165291 -344.76531 -344.76531 2.836099e-09 2.432277e-08 8.505201e-08 -1.0086648e-07 -344.76531 0 Loop time of 3.34465 on 1 procs for 867 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -344.763852508 -344.76531041 -344.76531041 Force two-norm initial, final = 0.880897 3.31458e-10 Force max component initial, final = 0.567188 1.23706e-10 Final line search alpha, max atom move = 1 1.23706e-10 Iterations, force evaluations = 867 1734 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.9533 | 2.9533 | 2.9533 | 0.0 | 88.30 Neigh | 0.15326 | 0.15326 | 0.15326 | 0.0 | 4.58 Comm | 0.061604 | 0.061604 | 0.061604 | 0.0 | 1.84 Output | 0.00030923 | 0.00030923 | 0.00030923 | 0.0 | 0.01 Modify | 0.0018339 | 0.0018339 | 0.0018339 | 0.0 | 0.05 Other | | 0.1743 | | | 5.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5888 ave 5888 max 5888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35910 ave 35910 max 35910 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35910 Ave neighs/atom = 309.569 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 : 165291 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 165291 -344.70396 -344.70396 102.44862 -359.45242 252.82842 413.96987 -344.70396 0 165300 -344.70486 -344.70486 109.2874 235.01024 71.876366 20.975597 -344.70486 0 165400 -344.70513 -344.70513 5.0891204 8.6193649 1.0657596 5.5822365 -344.70513 0 165500 -344.70513 -344.70513 1.2632513 1.3630303 0.76493591 1.6617876 -344.70513 0 165600 -344.70513 -344.70513 -0.16624229 -0.11435105 -0.11945241 -0.2649234 -344.70513 0 165700 -344.70513 -344.70513 -0.034148381 -0.04098059 -0.12871471 0.067250157 -344.70513 0 165800 -344.70513 -344.70513 0.0720782 0.12339553 0.057038523 0.035800542 -344.70513 0 165900 -344.70513 -344.70513 0.0021624084 0.0084953388 0.025942062 -0.027950176 -344.70513 0 166000 -344.70513 -344.70513 0.008060326 0.15044794 -0.068842826 -0.057424132 -344.70513 0 166100 -344.70513 -344.70513 0.00014643991 -0.000600506 0.0011800395 -0.00014021379 -344.70513 0 166200 -344.70513 -344.70513 7.2144072e-07 -7.8017133e-08 1.4526648e-06 7.8967446e-07 -344.70513 0 166300 -344.70513 -344.70513 9.9105528e-09 3.7861411e-08 -2.2988504e-08 1.4858752e-08 -344.70513 0 166385 -344.70513 -344.70513 -4.1252934e-09 4.8205253e-09 -1.3929436e-08 -3.2669692e-09 -344.70513 0 Loop time of 4.20122 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 = -344.703957034 -344.705131124 -344.705131124 Force two-norm initial, final = 0.755601 1.9391e-11 Force max component initial, final = 0.507814 1.70851e-11 Final line search alpha, max atom move = 1 1.70851e-11 Iterations, force evaluations = 1094 2188 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.8051 | 3.8051 | 3.8051 | 0.0 | 90.57 Neigh | 0.092469 | 0.092469 | 0.092469 | 0.0 | 2.20 Comm | 0.086979 | 0.086979 | 0.086979 | 0.0 | 2.07 Output | 0.00041103 | 0.00041103 | 0.00041103 | 0.0 | 0.01 Modify | 0.0021625 | 0.0021625 | 0.0021625 | 0.0 | 0.05 Other | | 0.2141 | | | 5.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5889 ave 5889 max 5889 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35890 ave 35890 max 35890 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35890 Ave neighs/atom = 309.397 Neighbor list builds = 68 Dangerous builds = 37 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 166385 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 166385 -344.6565 -344.6565 73.254934 -274.65131 178.17471 316.2414 -344.6565 0 166400 -344.65708 -344.65708 77.147739 162.86005 106.22915 -37.645979 -344.65708 0 166500 -344.6572 -344.6572 -1.0565846 3.6509696 -0.31725684 -6.5034667 -344.6572 0 166600 -344.6572 -344.6572 1.8768472 2.3742102 1.6556819 1.6006495 -344.6572 0 166700 -344.6572 -344.6572 0.14740283 0.70758727 0.67980872 -0.94518751 -344.6572 0 166800 -344.6572 -344.6572 0.33922747 0.25355709 0.29682805 0.46729727 -344.6572 0 166900 -344.6572 -344.6572 -0.12926399 -0.02109032 -0.12709478 -0.23960687 -344.6572 0 166988 -344.6572 -344.6572 -0.0011774814 0.0043320253 0.0054083573 -0.013272827 -344.6572 0 Loop time of 2.46662 on 1 procs for 603 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -344.65650365 -344.657198926 -344.657198926 Force two-norm initial, final = 0.570825 2.96834e-05 Force max component initial, final = 0.387952 1.62815e-05 Final line search alpha, max atom move = 1 1.62815e-05 Iterations, force evaluations = 603 1206 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1577 | 2.1577 | 2.1577 | 0.0 | 87.48 Neigh | 0.14334 | 0.14334 | 0.14334 | 0.0 | 5.81 Comm | 0.045253 | 0.045253 | 0.045253 | 0.0 | 1.83 Output | 0.00022507 | 0.00022507 | 0.00022507 | 0.0 | 0.01 Modify | 0.0011868 | 0.0011868 | 0.0011868 | 0.0 | 0.05 Other | | 0.1189 | | | 4.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5897 ave 5897 max 5897 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35890 ave 35890 max 35890 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35890 Ave neighs/atom = 309.397 Neighbor list builds = 110 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 : 166988 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 166988 -344.6253 -344.6253 56.11983 -174.27399 121.39536 221.23812 -344.6253 0 167000 -344.62555 -344.62555 2.899616 -21.786973 -11.67557 42.161391 -344.62555 0 167100 -344.62561 -344.62561 -0.77178119 1.3099375 -1.7872868 -1.8379942 -344.62561 0 167200 -344.62561 -344.62561 0.094581862 0.43979591 0.10180897 -0.2578593 -344.62561 0 167300 -344.62561 -344.62561 -0.061877228 -0.15160874 0.041896086 -0.075919029 -344.62561 0 167400 -344.62561 -344.62561 -0.023031633 -0.039503202 -0.0077485052 -0.021843191 -344.62561 0 167425 -344.62561 -344.62561 -0.00095870701 -0.0016958154 -0.0016042661 0.00042396049 -344.62561 0 Loop time of 1.69417 on 1 procs for 437 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -344.625296343 -344.625614687 -344.625614687 Force two-norm initial, final = 0.3845 4.39607e-06 Force max component initial, final = 0.271427 2.08086e-06 Final line search alpha, max atom move = 1 2.08086e-06 Iterations, force evaluations = 437 874 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5085 | 1.5085 | 1.5085 | 0.0 | 89.04 Neigh | 0.063902 | 0.063902 | 0.063902 | 0.0 | 3.77 Comm | 0.03134 | 0.03134 | 0.03134 | 0.0 | 1.85 Output | 0.0001955 | 0.0001955 | 0.0001955 | 0.0 | 0.01 Modify | 0.00084305 | 0.00084305 | 0.00084305 | 0.0 | 0.05 Other | | 0.08935 | | | 5.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5889 ave 5889 max 5889 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35862 ave 35862 max 35862 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35862 Ave neighs/atom = 309.155 Neighbor list builds = 53 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 : 167425 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 167425 -344.61261 -344.61261 13.66291 -71.76374 45.591143 67.161326 -344.61261 0 167500 -344.61266 -344.61266 -4.9059504 -4.7826403 -5.6926485 -4.2425624 -344.61266 0 167600 -344.61266 -344.61266 -0.23081113 -1.0665691 -0.77385121 1.1479869 -344.61266 0 167700 -344.61266 -344.61266 -0.041049757 -0.15187308 -0.51711276 0.54583658 -344.61266 0 167800 -344.61266 -344.61266 0.0040790642 0.0044114686 0.0040896978 0.0037360262 -344.61266 0 167900 -344.61266 -344.61266 1.7879493e-05 4.6144067e-05 -8.3669195e-06 1.5861332e-05 -344.61266 0 168000 -344.61266 -344.61266 1.9624441e-06 8.5399173e-07 5.8702936e-06 -8.3695294e-07 -344.61266 0 168011 -344.61266 -344.61266 6.9056227e-07 -3.7416574e-07 8.5018066e-07 1.5956719e-06 -344.61266 0 Loop time of 2.24605 on 1 procs for 586 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 = -344.612607274 -344.612661478 -344.612661478 Force two-norm initial, final = 0.137299 3.05797e-09 Force max component initial, final = 0.088049 1.95775e-09 Final line search alpha, max atom move = 1 1.95775e-09 Iterations, force evaluations = 586 1172 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0518 | 2.0518 | 2.0518 | 0.0 | 91.35 Neigh | 0.040566 | 0.040566 | 0.040566 | 0.0 | 1.81 Comm | 0.041914 | 0.041914 | 0.041914 | 0.0 | 1.87 Output | 0.00022316 | 0.00022316 | 0.00022316 | 0.0 | 0.01 Modify | 0.0011516 | 0.0011516 | 0.0011516 | 0.0 | 0.05 Other | | 0.1104 | | | 4.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5889 ave 5889 max 5889 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35846 ave 35846 max 35846 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35846 Ave neighs/atom = 309.017 Neighbor list builds = 34 Dangerous builds = 19 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 168011 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 168011 -344.61925 -344.61925 -10.881992 34.656109 -22.675496 -44.626591 -344.61925 0 168100 -344.61927 -344.61927 0.23850559 -1.5617328 1.1535281 1.1237214 -344.61927 0 168200 -344.61927 -344.61927 0.0091509163 -0.28692851 0.35970988 -0.045328623 -344.61927 0 168300 -344.61927 -344.61927 0.11497015 0.19252577 0.17004913 -0.017664458 -344.61927 0 168400 -344.61927 -344.61927 -0.01575036 -0.07356517 -0.060078609 0.086392698 -344.61927 0 168500 -344.61927 -344.61927 -0.00072470503 -0.0034909755 -0.00027178759 0.001588648 -344.61927 0 168600 -344.61927 -344.61927 -4.7787869e-05 -0.00047908463 0.00039170892 -5.598789e-05 -344.61927 0 168700 -344.61927 -344.61927 -0.00045291851 -0.00059228389 -0.00048308856 -0.00028338309 -344.61927 0 168800 -344.61927 -344.61927 5.5190522e-09 7.4173037e-09 2.1729317e-09 6.9669212e-09 -344.61927 0 168813 -344.61927 -344.61927 -2.5758635e-08 -3.4459694e-08 4.7440233e-08 -9.0256444e-08 -344.61927 0 Loop time of 3.01129 on 1 procs for 802 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -344.619251401 -344.619272975 -344.619272975 Force two-norm initial, final = 0.0774981 1.32366e-10 Force max component initial, final = 0.0547545 1.10741e-10 Final line search alpha, max atom move = 1 1.10741e-10 Iterations, force evaluations = 802 1604 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.7704 | 2.7704 | 2.7704 | 0.0 | 92.00 Neigh | 0.018767 | 0.018767 | 0.018767 | 0.0 | 0.62 Comm | 0.059557 | 0.059557 | 0.059557 | 0.0 | 1.98 Output | 0.00030589 | 0.00030589 | 0.00030589 | 0.0 | 0.01 Modify | 0.0015764 | 0.0015764 | 0.0015764 | 0.0 | 0.05 Other | | 0.1607 | | | 5.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5889 ave 5889 max 5889 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35846 ave 35846 max 35846 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35846 Ave neighs/atom = 309.017 Neighbor list builds = 16 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 168813 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 168813 -344.64475 -344.64475 -44.861948 132.71003 -84.165273 -183.1306 -344.64475 0 168900 -344.64495 -344.64495 -1.1067197 2.1909236 -3.2242312 -2.2868514 -344.64495 0 169000 -344.64496 -344.64496 0.26224903 -0.27961167 0.60091819 0.46544056 -344.64496 0 169100 -344.64496 -344.64496 0.0072447804 -0.060250298 0.071420723 0.010563916 -344.64496 0 169200 -344.64496 -344.64496 -0.03341321 -0.070111312 0.075455486 -0.1055838 -344.64496 0 169300 -344.64496 -344.64496 0.01142156 0.040642197 0.00041458458 -0.0067921002 -344.64496 0 169400 -344.64496 -344.64496 0.021695046 0.039867615 0.0022635742 0.022953948 -344.64496 0 169481 -344.64496 -344.64496 0.01163107 0.019742606 0.0019865201 0.013164084 -344.64496 0 Loop time of 2.53306 on 1 procs for 668 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -344.644747686 -344.644955278 -344.644955278 Force two-norm initial, final = 0.30272 3.40908e-05 Force max component initial, final = 0.224689 2.42198e-05 Final line search alpha, max atom move = 1 2.42198e-05 Iterations, force evaluations = 668 1336 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.281 | 2.281 | 2.281 | 0.0 | 90.05 Neigh | 0.078263 | 0.078263 | 0.078263 | 0.0 | 3.09 Comm | 0.046238 | 0.046238 | 0.046238 | 0.0 | 1.83 Output | 0.00022888 | 0.00022888 | 0.00022888 | 0.0 | 0.01 Modify | 0.0012887 | 0.0012887 | 0.0012887 | 0.0 | 0.05 Other | | 0.126 | | | 4.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5889 ave 5889 max 5889 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35874 ave 35874 max 35874 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35874 Ave neighs/atom = 309.259 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 : 169481 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 169481 -344.68739 -344.68739 -69.092228 239.39418 -149.50912 -297.16175 -344.68739 0 169500 -344.68787 -344.68787 -4.1706976 -2.2571442 6.3527446 -16.607693 -344.68787 0 169600 -344.68796 -344.68796 1.7738944 -0.4402271 1.9230353 3.8388751 -344.68796 0 169700 -344.68797 -344.68797 -0.62566337 -0.36434097 -1.7624557 0.2498065 -344.68797 0 169800 -344.68797 -344.68797 0.022944282 0.60269406 -0.10999204 -0.42386917 -344.68797 0 169900 -344.68797 -344.68797 -0.002520936 -0.007695969 0.080123243 -0.079990082 -344.68797 0 170000 -344.68797 -344.68797 0.0074017176 0.095354925 0.047141725 -0.1202915 -344.68797 0 170100 -344.68797 -344.68797 0.053181446 0.049791711 0.0001556904 0.10959693 -344.68797 0 170200 -344.68797 -344.68797 0.0081703624 0.0084723256 0.0052067341 0.010832027 -344.68797 0 170300 -344.68797 -344.68797 -3.3609479e-05 -3.5297031e-05 -2.9670716e-05 -3.586069e-05 -344.68797 0 170400 -344.68797 -344.68797 -1.8298558e-07 1.3858161e-06 1.3208045e-06 -3.2555773e-06 -344.68797 0 170415 -344.68797 -344.68797 1.5922055e-08 4.803095e-08 1.5059248e-07 -1.5085727e-07 -344.68797 0 Loop time of 3.54138 on 1 procs for 934 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -344.687394362 -344.687967028 -344.687967028 Force two-norm initial, final = 0.513373 9.65799e-10 Force max component initial, final = 0.36458 2.21565e-10 Final line search alpha, max atom move = 1 2.21565e-10 Iterations, force evaluations = 934 1868 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.239 | 3.239 | 3.239 | 0.0 | 91.46 Neigh | 0.055335 | 0.055335 | 0.055335 | 0.0 | 1.56 Comm | 0.059969 | 0.059969 | 0.059969 | 0.0 | 1.69 Output | 0.00037694 | 0.00037694 | 0.00037694 | 0.0 | 0.01 Modify | 0.001785 | 0.001785 | 0.001785 | 0.0 | 0.05 Other | | 0.1849 | | | 5.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5880 ave 5880 max 5880 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35874 ave 35874 max 35874 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35874 Ave neighs/atom = 309.259 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 : 170415 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 170415 -344.74407 -344.74407 -83.367194 333.00943 -210.98466 -372.12635 -344.74407 0 170500 -344.74501 -344.74501 0.85824487 -0.61683137 -0.05626429 3.2478303 -344.74501 0 170600 -344.74503 -344.74503 0.59897821 0.80501918 0.39365744 0.598258 -344.74503 0 170700 -344.74503 -344.74503 -0.31246585 -0.34867428 -0.32288609 -0.26583716 -344.74503 0 170800 -344.74503 -344.74503 -0.092179582 -0.20801559 -0.23266961 0.16414646 -344.74503 0 170900 -344.74503 -344.74503 -0.060899484 -0.0088929476 -0.0387849 -0.1350206 -344.74503 0 171000 -344.74503 -344.74503 0.012904443 0.0019755554 0.049097201 -0.012359426 -344.74503 0 171051 -344.74503 -344.74503 0.016087669 0.01196426 0.023211555 0.013087191 -344.74503 0 Loop time of 2.39799 on 1 procs for 636 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -344.744069229 -344.745030472 -344.745030472 Force two-norm initial, final = 0.678687 4.02945e-05 Force max component initial, final = 0.456516 2.84766e-05 Final line search alpha, max atom move = 1 2.84766e-05 Iterations, force evaluations = 636 1272 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1667 | 2.1667 | 2.1667 | 0.0 | 90.35 Neigh | 0.062179 | 0.062179 | 0.062179 | 0.0 | 2.59 Comm | 0.046664 | 0.046664 | 0.046664 | 0.0 | 1.95 Output | 0.00022101 | 0.00022101 | 0.00022101 | 0.0 | 0.01 Modify | 0.0012569 | 0.0012569 | 0.0012569 | 0.0 | 0.05 Other | | 0.121 | | | 5.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5879 ave 5879 max 5879 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35882 ave 35882 max 35882 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35882 Ave neighs/atom = 309.328 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 : 171051 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 171051 -344.80988 -344.80988 -104.26867 409.16915 -283.41538 -438.55977 -344.80988 0 171100 -344.81116 -344.81116 15.370871 22.433582 -14.634528 38.31356 -344.81116 0 171200 -344.81124 -344.81124 4.6330998 -2.5449029 7.9977089 8.4464932 -344.81124 0 171300 -344.81124 -344.81124 -0.32780795 -1.3360809 -0.22466483 0.57732188 -344.81124 0 171400 -344.81124 -344.81124 0.52157643 -0.14812069 -0.16620715 1.8790571 -344.81124 0 171500 -344.81124 -344.81124 0.38812529 0.75445343 0.45199896 -0.042076515 -344.81124 0 171600 -344.81124 -344.81124 0.21415784 0.22346237 0.060208608 0.35880253 -344.81124 0 171700 -344.81124 -344.81124 -0.0030512925 -0.013537144 -0.048027056 0.052410322 -344.81124 0 171800 -344.81124 -344.81124 -0.0027274384 -0.0003243779 -0.004402217 -0.0034557202 -344.81124 0 171900 -344.81124 -344.81124 0.00052554699 0.0051894955 0.001921308 -0.0055341625 -344.81124 0 172000 -344.81124 -344.81124 -0.00053593394 -0.0016232974 -0.0024541818 0.0024696774 -344.81124 0 172100 -344.81124 -344.81124 0.0013002573 0.0024611084 0.0039964363 -0.0025567728 -344.81124 0 172185 -344.81124 -344.81124 7.9769466e-05 1.7708429e-05 0.00032230635 -0.00010070638 -344.81124 0 Loop time of 4.36881 on 1 procs for 1134 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -344.809877461 -344.811244155 -344.811244155 Force two-norm initial, final = 0.828626 4.36965e-07 Force max component initial, final = 0.537968 3.95424e-07 Final line search alpha, max atom move = 1 3.95424e-07 Iterations, force evaluations = 1134 2268 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.9222 | 3.9222 | 3.9222 | 0.0 | 89.78 Neigh | 0.14758 | 0.14758 | 0.14758 | 0.0 | 3.38 Comm | 0.078203 | 0.078203 | 0.078203 | 0.0 | 1.79 Output | 0.00044537 | 0.00044537 | 0.00044537 | 0.0 | 0.01 Modify | 0.0021901 | 0.0021901 | 0.0021901 | 0.0 | 0.05 Other | | 0.2182 | | | 4.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5886 ave 5886 max 5886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35874 ave 35874 max 35874 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35874 Ave neighs/atom = 309.259 Neighbor list builds = 126 Dangerous builds = 81 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 172185 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 172185 -344.87798 -344.87798 -102.70104 456.41324 -325.6502 -438.86615 -344.87798 0 172200 -344.87916 -344.87916 111.54676 152.41 113.33214 68.898123 -344.87916 0 172300 -344.87939 -344.87939 -22.372867 -13.057619 -39.387703 -14.67328 -344.87939 0 172400 -344.8794 -344.8794 -0.71961252 -1.7807638 0.24068396 -0.61875767 -344.8794 0 172500 -344.8794 -344.8794 -0.40590911 -0.64614437 -0.065163562 -0.50641941 -344.8794 0 172600 -344.8794 -344.8794 0.0092274253 -0.0075407807 -0.0091693634 0.04439242 -344.8794 0 172700 -344.8794 -344.8794 -1.9395799e-05 -1.986108e-05 -2.2178205e-05 -1.6148112e-05 -344.8794 0 172800 -344.8794 -344.8794 -1.5559168e-08 1.6729967e-07 2.7532524e-07 -4.8930242e-07 -344.8794 0 172900 -344.8794 -344.8794 2.7643552e-08 4.3771299e-08 2.9370821e-08 9.7885369e-09 -344.8794 0 172928 -344.8794 -344.8794 3.7288941e-09 4.4174208e-09 1.3320685e-08 -6.5514235e-09 -344.8794 0 Loop time of 2.88297 on 1 procs for 743 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -344.877984648 -344.87939867 -344.87939867 Force two-norm initial, final = 0.887912 2.01131e-11 Force max component initial, final = 0.559838 1.63409e-11 Final line search alpha, max atom move = 1 1.63409e-11 Iterations, force evaluations = 743 1486 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5784 | 2.5784 | 2.5784 | 0.0 | 89.44 Neigh | 0.10141 | 0.10141 | 0.10141 | 0.0 | 3.52 Comm | 0.052243 | 0.052243 | 0.052243 | 0.0 | 1.81 Output | 0.00031185 | 0.00031185 | 0.00031185 | 0.0 | 0.01 Modify | 0.0014381 | 0.0014381 | 0.0014381 | 0.0 | 0.05 Other | | 0.1491 | | | 5.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5878 ave 5878 max 5878 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35882 ave 35882 max 35882 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35882 Ave neighs/atom = 309.328 Neighbor list builds = 88 Dangerous builds = 48 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 172928 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 172928 -344.93908 -344.93908 -98.707492 474.37209 -372.60198 -397.89259 -344.93908 0 173000 -344.94028 -344.94028 -12.331064 7.4531534 -21.389562 -23.056783 -344.94028 0 173100 -344.94029 -344.94029 1.0091824 -0.059436268 -1.5063766 4.5933601 -344.94029 0 173200 -344.94029 -344.94029 0.61702352 0.62506531 0.65006831 0.57593694 -344.94029 0 173300 -344.94029 -344.94029 -0.0016099289 -0.024485876 0.016701902 0.0029541877 -344.94029 0 173383 -344.94029 -344.94029 -0.0074173724 -0.009162864 -0.022049854 0.0089606004 -344.94029 0 Loop time of 1.76531 on 1 procs for 455 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -344.939079053 -344.94029391 -344.94029391 Force two-norm initial, final = 0.897926 3.16982e-05 Force max component initial, final = 0.581803 2.70477e-05 Final line search alpha, max atom move = 1 2.70477e-05 Iterations, force evaluations = 455 910 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5633 | 1.5633 | 1.5633 | 0.0 | 88.56 Neigh | 0.071671 | 0.071671 | 0.071671 | 0.0 | 4.06 Comm | 0.032655 | 0.032655 | 0.032655 | 0.0 | 1.85 Output | 0.00015616 | 0.00015616 | 0.00015616 | 0.0 | 0.01 Modify | 0.0008769 | 0.0008769 | 0.0008769 | 0.0 | 0.05 Other | | 0.09666 | | | 5.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5878 ave 5878 max 5878 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35878 ave 35878 max 35878 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35878 Ave neighs/atom = 309.293 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 : 173383 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 173383 -344.98273 -344.98273 -69.3589 475.33267 -400.39192 -283.01745 -344.98273 0 173400 -344.98336 -344.98336 5.2429533 10.699267 2.8391256 2.1904678 -344.98336 0 173500 -344.98345 -344.98345 1.4308939 1.5487551 1.0554198 1.6885067 -344.98345 0 173600 -344.98345 -344.98345 -1.8666935 -2.8275389 -1.1542299 -1.6183118 -344.98345 0 173700 -344.98345 -344.98345 -0.51890454 -0.77513256 -0.47776926 -0.30381179 -344.98345 0 173800 -344.98345 -344.98345 0.21349927 0.16711768 0.12027656 0.35310357 -344.98345 0 173900 -344.98345 -344.98345 0.154665 0.23614496 0.20146646 0.02638359 -344.98345 0 174000 -344.98345 -344.98345 0.018264639 -0.00980394 0.00734734 0.057250517 -344.98345 0 174100 -344.98345 -344.98345 0.024938651 -0.053161157 0.045691347 0.082285763 -344.98345 0 174200 -344.98345 -344.98345 -0.0035139905 -0.015142635 0.020522298 -0.015921635 -344.98345 0 174300 -344.98345 -344.98345 0.0039863136 0.0012558671 0.0098391016 0.00086397223 -344.98345 0 174345 -344.98345 -344.98345 -0.00078712047 -0.011673485 0.023840844 -0.01452872 -344.98345 0 Loop time of 3.59107 on 1 procs for 962 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -344.982727989 -344.983454264 -344.983454264 Force two-norm initial, final = 0.843918 3.84682e-05 Force max component initial, final = 0.582922 2.92435e-05 Final line search alpha, max atom move = 1 2.92435e-05 Iterations, force evaluations = 962 1924 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.2656 | 3.2656 | 3.2656 | 0.0 | 90.94 Neigh | 0.071724 | 0.071724 | 0.071724 | 0.0 | 2.00 Comm | 0.062868 | 0.062868 | 0.062868 | 0.0 | 1.75 Output | 0.00038981 | 0.00038981 | 0.00038981 | 0.0 | 0.01 Modify | 0.0018573 | 0.0018573 | 0.0018573 | 0.0 | 0.05 Other | | 0.1887 | | | 5.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5878 ave 5878 max 5878 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35878 ave 35878 max 35878 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35878 Ave neighs/atom = 309.293 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 : 174345 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 174345 -344.99828 -344.99828 -19.323161 452.68775 -411.27627 -99.38096 -344.99828 0 174400 -344.99854 -344.99854 -0.71123738 -0.13886049 -1.6962502 -0.29860144 -344.99854 0 174500 -344.99854 -344.99854 -0.028283362 0.51093775 -0.21402645 -0.38176139 -344.99854 0 174600 -344.99854 -344.99854 -0.26274413 -0.21533426 -0.173636 -0.39926214 -344.99854 0 174700 -344.99854 -344.99854 0.54412503 0.51052514 0.55513994 0.56671001 -344.99854 0 174800 -344.99854 -344.99854 -0.01001135 0.021726278 -0.052565183 0.00080485346 -344.99854 0 174868 -344.99854 -344.99854 -0.022821558 -0.049666424 0.0040165208 -0.02281477 -344.99854 0 Loop time of 1.89924 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 = -344.998279092 -344.998543688 -344.998543688 Force two-norm initial, final = 0.761038 6.7972e-05 Force max component initial, final = 0.555113 6.08821e-05 Final line search alpha, max atom move = 1 6.08821e-05 Iterations, force evaluations = 523 1046 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7224 | 1.7224 | 1.7224 | 0.0 | 90.69 Neigh | 0.041715 | 0.041715 | 0.041715 | 0.0 | 2.20 Comm | 0.035062 | 0.035062 | 0.035062 | 0.0 | 1.85 Output | 0.00020504 | 0.00020504 | 0.00020504 | 0.0 | 0.01 Modify | 0.0010252 | 0.0010252 | 0.0010252 | 0.0 | 0.05 Other | | 0.09885 | | | 5.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5869 ave 5869 max 5869 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35878 ave 35878 max 35878 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35878 Ave neighs/atom = 309.293 Neighbor list builds = 36 Dangerous builds = 24 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 174868 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 174868 -344.9766 -344.9766 36.581612 370.65513 -403.21154 142.30124 -344.9766 0 174900 -344.97688 -344.97688 -31.956424 -33.624072 -34.776655 -27.468545 -344.97688 0 175000 -344.9769 -344.9769 2.701149 2.6011131 3.7516471 1.7506869 -344.9769 0 175100 -344.9769 -344.9769 -1.0655808 -1.9070505 -0.62985638 -0.6598354 -344.9769 0 175200 -344.9769 -344.9769 1.032873 1.0590077 2.0887293 -0.049117898 -344.9769 0 175300 -344.9769 -344.9769 0.30590486 0.26525054 0.55900756 0.093456466 -344.9769 0 175400 -344.9769 -344.9769 -0.046436942 -0.015425373 -0.015956368 -0.10792909 -344.9769 0 175500 -344.9769 -344.9769 -0.018705313 -0.069741299 -0.023470394 0.037095755 -344.9769 0 175600 -344.9769 -344.9769 -0.033667746 -0.015868339 -0.013298064 -0.071836834 -344.9769 0 175664 -344.9769 -344.9769 -1.4176129e-05 7.2374495e-05 -0.0001470885 3.2185614e-05 -344.9769 0 Loop time of 2.90904 on 1 procs for 796 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -344.976596604 -344.976898569 -344.976898569 Force two-norm initial, final = 0.696385 9.70085e-07 Force max component initial, final = 0.494432 2.10271e-07 Final line search alpha, max atom move = 1 2.10271e-07 Iterations, force evaluations = 796 1592 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.6126 | 2.6126 | 2.6126 | 0.0 | 89.81 Neigh | 0.08831 | 0.08831 | 0.08831 | 0.0 | 3.04 Comm | 0.055889 | 0.055889 | 0.055889 | 0.0 | 1.92 Output | 0.00030899 | 0.00030899 | 0.00030899 | 0.0 | 0.01 Modify | 0.0015497 | 0.0015497 | 0.0015497 | 0.0 | 0.05 Other | | 0.1503 | | | 5.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5878 ave 5878 max 5878 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35874 ave 35874 max 35874 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35874 Ave neighs/atom = 309.259 Neighbor list builds = 76 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 : 175664 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 175664 -344.91253 -344.91253 101.50874 265.94189 -381.88716 420.47148 -344.91253 0 175700 -344.91373 -344.91373 -10.019062 -10.560962 2.5039662 -22.00019 -344.91373 0 175800 -344.9138 -344.9138 -1.7757536 19.595787 -19.450317 -5.4727306 -344.9138 0 175900 -344.9138 -344.9138 -0.35600971 -0.31776907 -0.17797479 -0.57228528 -344.9138 0 176000 -344.91381 -344.91381 0.15979438 0.58559144 0.26092334 -0.36713165 -344.91381 0 176100 -344.91381 -344.91381 0.51751998 0.50663439 0.19835041 0.84757514 -344.91381 0 176200 -344.91381 -344.91381 0.096166299 -0.15343826 0.34330102 0.098636139 -344.91381 0 176300 -344.91381 -344.91381 -0.19450279 -0.15473899 -0.034589759 -0.39417963 -344.91381 0 176400 -344.91381 -344.91381 -0.1124971 -0.32468288 -0.048205379 0.035396961 -344.91381 0 176500 -344.91381 -344.91381 0.027671075 -0.086719856 0.050382571 0.11935051 -344.91381 0 176600 -344.91381 -344.91381 0.075932503 0.064127857 0.12972178 0.033947869 -344.91381 0 176700 -344.91381 -344.91381 0.010613773 -0.0070684188 0.090238045 -0.051328306 -344.91381 0 176800 -344.91381 -344.91381 0.12567475 0.16175334 0.12025857 0.09501233 -344.91381 0 176900 -344.91381 -344.91381 1.9356914e-05 -1.6963662e-06 -4.3525703e-05 0.00010329281 -344.91381 0 177000 -344.91381 -344.91381 1.0752576e-05 5.3458018e-06 2.0013477e-06 2.4910577e-05 -344.91381 0 177100 -344.91381 -344.91381 4.4486435e-07 -2.0252197e-06 3.8125545e-06 -4.527418e-07 -344.91381 0 177172 -344.91381 -344.91381 1.0432322e-08 4.8508794e-09 1.0838456e-08 1.560763e-08 -344.91381 0 Loop time of 5.44755 on 1 procs for 1508 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -344.912528989 -344.913805734 -344.913805734 Force two-norm initial, final = 0.784978 2.6747e-11 Force max component initial, final = 0.515615 1.91374e-11 Final line search alpha, max atom move = 1 1.91374e-11 Iterations, force evaluations = 1508 3016 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.9593 | 4.9593 | 4.9593 | 0.0 | 91.04 Neigh | 0.10368 | 0.10368 | 0.10368 | 0.0 | 1.90 Comm | 0.098302 | 0.098302 | 0.098302 | 0.0 | 1.80 Output | 0.00054574 | 0.00054574 | 0.00054574 | 0.0 | 0.01 Modify | 0.0029271 | 0.0029271 | 0.0029271 | 0.0 | 0.05 Other | | 0.2828 | | | 5.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5879 ave 5879 max 5879 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35870 ave 35870 max 35870 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35870 Ave neighs/atom = 309.224 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 : 177172 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 177172 -344.80686 -344.80686 164.57999 133.37696 -345.32551 705.68854 -344.80686 0 177200 -344.80979 -344.80979 0.27559517 37.571763 -1.3745248 -35.370452 -344.80979 0 177300 -344.81008 -344.81008 -6.3508634 3.4556842 -1.4219242 -21.08635 -344.81008 0 177400 -344.8101 -344.8101 7.9434594 6.8323665 7.9884373 9.0095744 -344.8101 0 177500 -344.8101 -344.8101 0.16079898 0.064034189 0.10155928 0.31680347 -344.8101 0 177600 -344.8101 -344.8101 -0.6404959 -0.58119201 -0.89150378 -0.4487919 -344.8101 0 177700 -344.8101 -344.8101 0.091872009 -0.081706183 0.12394956 0.23337265 -344.8101 0 177800 -344.8101 -344.8101 -0.0023276939 -0.0028975967 0.033602717 -0.037688202 -344.8101 0 177900 -344.8101 -344.8101 -0.00017543485 -0.0034133523 0.0023134421 0.00057360565 -344.8101 0 177929 -344.8101 -344.8101 -0.00016584348 0.00040014744 -0.0049654201 0.0040677422 -344.8101 0 Loop time of 2.92787 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 = -344.806855332 -344.810103533 -344.810103533 Force two-norm initial, final = 1.01127 9.65983e-06 Force max component initial, final = 0.865457 6.09184e-06 Final line search alpha, max atom move = 1 6.09184e-06 Iterations, force evaluations = 757 1514 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.476 | 2.476 | 2.476 | 0.0 | 84.57 Neigh | 0.24519 | 0.24519 | 0.24519 | 0.0 | 8.37 Comm | 0.062531 | 0.062531 | 0.062531 | 0.0 | 2.14 Output | 0.00030208 | 0.00030208 | 0.00030208 | 0.0 | 0.01 Modify | 0.0014536 | 0.0014536 | 0.0014536 | 0.0 | 0.05 Other | | 0.1424 | | | 4.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5880 ave 5880 max 5880 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35866 ave 35866 max 35866 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35866 Ave neighs/atom = 309.19 Neighbor list builds = 212 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 : 177929 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 177929 -344.66626 -344.66626 220.96287 -3.7558399 -308.14125 974.78568 -344.66626 0 178000 -344.67193 -344.67193 33.114185 35.913049 7.0631838 56.366322 -344.67193 0 178100 -344.67208 -344.67208 6.3355053 16.663827 0.27817473 2.0645145 -344.67208 0 178200 -344.67208 -344.67208 -5.2948511 -4.7608195 -4.7951819 -6.328552 -344.67208 0 178300 -344.67208 -344.67208 0.8773787 4.0349931 0.15534072 -1.5581977 -344.67208 0 178400 -344.67208 -344.67208 0.026573603 0.045532388 0.054264711 -0.020076289 -344.67208 0 178500 -344.67208 -344.67208 0.00011908434 -0.0080022342 0.01251886 -0.0041593731 -344.67208 0 178600 -344.67208 -344.67208 -0.0010341283 -0.0033598014 0.0016106121 -0.0013531955 -344.67208 0 178700 -344.67208 -344.67208 9.212716e-10 1.0843356e-08 1.0207226e-08 -1.8286768e-08 -344.67208 0 178725 -344.67208 -344.67208 1.6259548e-07 6.0290519e-09 3.1278713e-07 1.6897026e-07 -344.67208 0 Loop time of 2.9619 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 = -344.666258345 -344.672082354 -344.672082354 Force two-norm initial, final = 1.30238 4.38681e-10 Force max component initial, final = 1.19568 3.83808e-10 Final line search alpha, max atom move = 1 3.83808e-10 Iterations, force evaluations = 796 1592 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.6052 | 2.6052 | 2.6052 | 0.0 | 87.96 Neigh | 0.14769 | 0.14769 | 0.14769 | 0.0 | 4.99 Comm | 0.057809 | 0.057809 | 0.057809 | 0.0 | 1.95 Output | 0.00028801 | 0.00028801 | 0.00028801 | 0.0 | 0.01 Modify | 0.0015335 | 0.0015335 | 0.0015335 | 0.0 | 0.05 Other | | 0.1494 | | | 5.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5881 ave 5881 max 5881 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35874 ave 35874 max 35874 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35874 Ave neighs/atom = 309.259 Neighbor list builds = 128 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 : 178725 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 178725 -344.50103 -344.50103 286.43012 -99.633979 -239.78933 1198.7137 -344.50103 0 178800 -344.5092 -344.5092 1.1323904 14.679563 -1.6980599 -9.5843316 -344.5092 0 178900 -344.50933 -344.50933 0.66156237 -5.0020308 1.9656341 5.0210838 -344.50933 0 179000 -344.50934 -344.50934 -0.2800025 0.5546819 -0.13203289 -1.2626565 -344.50934 0 179100 -344.50934 -344.50934 -3.01068 -2.8109835 -3.2575562 -2.9635004 -344.50934 0 179200 -344.50934 -344.50934 0.021490681 -0.17569161 -0.17605058 0.41621424 -344.50934 0 179300 -344.50934 -344.50934 0.060951354 -0.14714638 -0.23014226 0.5601427 -344.50934 0 179400 -344.50934 -344.50934 -0.026836198 -0.037765546 -0.054766956 0.012023907 -344.50934 0 179465 -344.50934 -344.50934 0.0028138082 0.002975489 0.0031433035 0.0023226321 -344.50934 0 Loop time of 2.73072 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 = -344.501027566 -344.509336343 -344.509336343 Force two-norm initial, final = 1.56316 7.84338e-06 Force max component initial, final = 1.47069 3.85793e-06 Final line search alpha, max atom move = 1 3.85793e-06 Iterations, force evaluations = 740 1480 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4243 | 2.4243 | 2.4243 | 0.0 | 88.78 Neigh | 0.11349 | 0.11349 | 0.11349 | 0.0 | 4.16 Comm | 0.052677 | 0.052677 | 0.052677 | 0.0 | 1.93 Output | 0.00025892 | 0.00025892 | 0.00025892 | 0.0 | 0.01 Modify | 0.00144 | 0.00144 | 0.00144 | 0.0 | 0.05 Other | | 0.1386 | | | 5.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5890 ave 5890 max 5890 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35838 ave 35838 max 35838 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35838 Ave neighs/atom = 308.948 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 : 179465 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 179465 -344.32278 -344.32278 308.36675 -194.16574 -197.6545 1316.9205 -344.32278 0 179500 -344.33182 -344.33182 18.163971 13.155046 6.0504963 35.286371 -344.33182 0 179600 -344.33261 -344.33261 -0.29459042 6.1098556 0.47452529 -7.4681521 -344.33261 0 179700 -344.33262 -344.33262 5.2917137 2.6551493 5.6754722 7.5445196 -344.33262 0 179800 -344.33262 -344.33262 0.86074363 0.90506649 0.9020368 0.77512761 -344.33262 0 179900 -344.33262 -344.33262 0.19465831 0.072170051 0.10556296 0.40624193 -344.33262 0 180000 -344.33262 -344.33262 0.3979611 0.38170399 0.48822176 0.32395755 -344.33262 0 180100 -344.33262 -344.33262 -0.014441584 -0.10638238 -0.076883417 0.13994105 -344.33262 0 180200 -344.33262 -344.33262 0.22638021 0.20845043 0.31204199 0.15864822 -344.33262 0 180300 -344.33262 -344.33262 0.0010436229 -0.0031757636 -0.0014957852 0.0078024174 -344.33262 0 180400 -344.33262 -344.33262 -1.8301339e-05 -0.00078236617 -0.00065607174 0.0013835339 -344.33262 0 180500 -344.33262 -344.33262 -0.00018827799 -0.00022404753 -0.00024852084 -9.2265609e-05 -344.33262 0 180600 -344.33262 -344.33262 -6.075853e-08 -3.9998956e-08 -7.5240857e-08 -6.7035777e-08 -344.33262 0 180669 -344.33262 -344.33262 -4.2129769e-08 3.8282338e-08 -6.6557364e-08 -9.8114282e-08 -344.33262 0 Loop time of 4.40599 on 1 procs for 1204 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -344.322784012 -344.33262133 -344.33262133 Force two-norm initial, final = 1.71564 1.54261e-10 Force max component initial, final = 1.61621 1.20387e-10 Final line search alpha, max atom move = 1 1.20387e-10 Iterations, force evaluations = 1204 2408 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.968 | 3.968 | 3.968 | 0.0 | 90.06 Neigh | 0.12757 | 0.12757 | 0.12757 | 0.0 | 2.90 Comm | 0.081898 | 0.081898 | 0.081898 | 0.0 | 1.86 Output | 0.00042534 | 0.00042534 | 0.00042534 | 0.0 | 0.01 Modify | 0.002331 | 0.002331 | 0.002331 | 0.0 | 0.05 Other | | 0.2258 | | | 5.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5890 ave 5890 max 5890 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35810 ave 35810 max 35810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35810 Ave neighs/atom = 308.707 Neighbor list builds = 110 Dangerous builds = 68 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 180669 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 180669 -344.14187 -344.14187 316.76575 -267.56039 -145.50656 1363.3642 -344.14187 0 180700 -344.15141 -344.15141 -64.406589 19.685323 -105.1684 -107.73669 -344.15141 0 180800 -344.15216 -344.15216 -4.5798911 -16.425883 10.105802 -7.4195924 -344.15216 0 180900 -344.15218 -344.15218 1.8529218 -2.2930359 5.9459496 1.9058516 -344.15218 0 181000 -344.15218 -344.15218 1.8760424 1.7396313 3.0700211 0.81847491 -344.15218 0 181100 -344.15218 -344.15218 -0.36518249 -0.42422265 -0.2507936 -0.42053123 -344.15218 0 181200 -344.15218 -344.15218 -0.012074578 -0.017468038 -0.010202837 -0.0085528576 -344.15218 0 181300 -344.15218 -344.15218 -0.00020148587 -0.00025684617 -0.0001895016 -0.00015810983 -344.15218 0 181400 -344.15218 -344.15218 -8.1852411e-08 -3.7948427e-06 3.4925355e-06 5.6750021e-08 -344.15218 0 181491 -344.15218 -344.15218 -2.1329181e-08 -3.7870805e-09 9.0969466e-09 -6.9297408e-08 -344.15218 0 Loop time of 3.04264 on 1 procs for 822 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -344.141872879 -344.152179037 -344.152179037 Force two-norm initial, final = 1.78043 8.65833e-11 Force max component initial, final = 1.67378 8.50597e-11 Final line search alpha, max atom move = 1 8.50597e-11 Iterations, force evaluations = 822 1644 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.6874 | 2.6874 | 2.6874 | 0.0 | 88.32 Neigh | 0.13898 | 0.13898 | 0.13898 | 0.0 | 4.57 Comm | 0.059471 | 0.059471 | 0.059471 | 0.0 | 1.95 Output | 0.00031066 | 0.00031066 | 0.00031066 | 0.0 | 0.01 Modify | 0.0016236 | 0.0016236 | 0.0016236 | 0.0 | 0.05 Other | | 0.1549 | | | 5.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5890 ave 5890 max 5890 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35778 ave 35778 max 35778 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35778 Ave neighs/atom = 308.431 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 : 181491 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 181491 -343.9669 -343.9669 311.4303 -306.22773 -109.07583 1349.5945 -343.9669 0 181500 -343.97462 -343.97462 -132.67519 -119.97968 -216.01508 -62.030806 -343.97462 0 181600 -343.97669 -343.97669 0.43028783 8.9676991 -21.246996 13.570161 -343.97669 0 181700 -343.97672 -343.97672 -0.59587664 -1.1236212 -3.7095702 3.0455614 -343.97672 0 181800 -343.97672 -343.97672 2.2635192 2.8176674 1.2629464 2.7099438 -343.97672 0 181900 -343.97672 -343.97672 -0.086916253 0.23760716 -0.62673818 0.12838226 -343.97672 0 182000 -343.97672 -343.97672 0.023909333 0.014871483 0.018891027 0.03796549 -343.97672 0 182063 -343.97672 -343.97672 -0.0023457101 -0.0040337231 -0.0037884562 0.00078504887 -343.97672 0 Loop time of 2.14714 on 1 procs for 572 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.966902603 -343.976724072 -343.976724072 Force two-norm initial, final = 1.7678 7.30835e-06 Force max component initial, final = 1.65748 4.95686e-06 Final line search alpha, max atom move = 1 4.95686e-06 Iterations, force evaluations = 572 1144 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8747 | 1.8747 | 1.8747 | 0.0 | 87.31 Neigh | 0.12033 | 0.12033 | 0.12033 | 0.0 | 5.60 Comm | 0.043119 | 0.043119 | 0.043119 | 0.0 | 2.01 Output | 0.00022221 | 0.00022221 | 0.00022221 | 0.0 | 0.01 Modify | 0.0011704 | 0.0011704 | 0.0011704 | 0.0 | 0.05 Other | | 0.1076 | | | 5.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5890 ave 5890 max 5890 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35766 ave 35766 max 35766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35766 Ave neighs/atom = 308.328 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 : 182063 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 182063 -343.8046 -343.8046 284.02724 -335.53707 -87.057152 1274.6759 -343.8046 0 182100 -343.81267 -343.81267 -16.092777 -92.283051 -7.7619488 51.766668 -343.81267 0 182200 -343.81317 -343.81317 0.60981362 13.401815 -6.740847 -4.8315271 -343.81317 0 182300 -343.81317 -343.81317 1.1806581 1.7465978 2.1160604 -0.32068374 -343.81317 0 182400 -343.81318 -343.81318 -1.1396949 -2.7178394 -3.68923 2.9879846 -343.81318 0 182500 -343.81318 -343.81318 0.073789519 0.054074144 0.020649973 0.14664444 -343.81318 0 182600 -343.81318 -343.81318 0.013073901 -0.0037025772 0.048238845 -0.0053145638 -343.81318 0 182700 -343.81318 -343.81318 -2.0996413e-05 -7.1416299e-06 0.00011116979 -0.00016701739 -343.81318 0 182718 -343.81318 -343.81318 -3.7169387e-05 -0.00011069632 -7.3308597e-05 7.2496756e-05 -343.81318 0 Loop time of 2.43412 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 = -343.804597355 -343.813176372 -343.813176372 Force two-norm initial, final = 1.68057 2.97085e-07 Force max component initial, final = 1.56606 1.36077e-07 Final line search alpha, max atom move = 1 1.36077e-07 Iterations, force evaluations = 655 1310 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1433 | 2.1433 | 2.1433 | 0.0 | 88.05 Neigh | 0.11808 | 0.11808 | 0.11808 | 0.0 | 4.85 Comm | 0.047903 | 0.047903 | 0.047903 | 0.0 | 1.97 Output | 0.00025511 | 0.00025511 | 0.00025511 | 0.0 | 0.01 Modify | 0.0013671 | 0.0013671 | 0.0013671 | 0.0 | 0.06 Other | | 0.1232 | | | 5.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5890 ave 5890 max 5890 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35778 ave 35778 max 35778 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35778 Ave neighs/atom = 308.431 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 : 182718 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 182718 -343.65971 -343.65971 259.04423 -322.17141 -58.048617 1157.3527 -343.65971 0 182800 -343.66659 -343.66659 -23.56944 -9.6583551 -83.181976 22.132011 -343.66659 0 182900 -343.66666 -343.66666 0.54341947 -0.1123645 0.40661758 1.3360053 -343.66666 0 183000 -343.66666 -343.66666 -0.83992323 -1.4827298 0.15741042 -1.1944503 -343.66666 0 183100 -343.66666 -343.66666 0.010274022 0.50040689 -0.31174072 -0.1578441 -343.66666 0 183200 -343.66666 -343.66666 0.099987719 -0.021455578 0.1636179 0.15780084 -343.66666 0 183300 -343.66666 -343.66666 0.0003149876 0.020569371 -0.0068150851 -0.012809323 -343.66666 0 183400 -343.66666 -343.66666 -0.00011760396 -0.00024276216 -7.8267852e-05 -3.1781857e-05 -343.66666 0 183500 -343.66666 -343.66666 -1.5874985e-07 -1.6005845e-07 -9.6055192e-08 -2.201359e-07 -343.66666 0 183600 -343.66666 -343.66666 -5.7700118e-09 -3.0071558e-09 -6.422753e-09 -7.8801267e-09 -343.66666 0 183631 -343.66666 -343.66666 -1.3227373e-09 -2.7560601e-09 -7.4359554e-10 -4.6855639e-10 -343.66666 0 Loop time of 3.35557 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 = -343.659706843 -343.666658781 -343.666658781 Force two-norm initial, final = 1.52931 4.08989e-12 Force max component initial, final = 1.42242 3.38902e-12 Final line search alpha, max atom move = 1 3.38902e-12 Iterations, force evaluations = 913 1826 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.009 | 3.009 | 3.009 | 0.0 | 89.67 Neigh | 0.10981 | 0.10981 | 0.10981 | 0.0 | 3.27 Comm | 0.062882 | 0.062882 | 0.062882 | 0.0 | 1.87 Output | 0.00038886 | 0.00038886 | 0.00038886 | 0.0 | 0.01 Modify | 0.0017908 | 0.0017908 | 0.0017908 | 0.0 | 0.05 Other | | 0.1717 | | | 5.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5881 ave 5881 max 5881 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35759 ave 35759 max 35759 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35759 Ave neighs/atom = 308.267 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 : 183631 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 183631 -343.53536 -343.53536 224.83292 -280.41569 -47.875078 1002.7895 -343.53536 0 183700 -343.54044 -343.54044 -8.1258947 26.601776 -11.778829 -39.200631 -343.54044 0 183800 -343.54054 -343.54054 4.062669 8.5325601 2.3933938 1.262053 -343.54054 0 183900 -343.54055 -343.54055 -0.33347171 -1.5528372 -2.3379122 2.8903342 -343.54055 0 184000 -343.54055 -343.54055 -1.4383011 -1.0428367 -1.9632118 -1.3088548 -343.54055 0 184100 -343.54055 -343.54055 -0.14199666 -0.41318013 0.0044177401 -0.017227582 -343.54055 0 184200 -343.54055 -343.54055 -0.00049718835 -0.0029871676 -0.00081715467 0.0023127572 -343.54055 0 184255 -343.54055 -343.54055 -8.8656976e-07 1.4551552e-05 -9.1626942e-06 -8.0485672e-06 -343.54055 0 Loop time of 2.37069 on 1 procs for 624 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.535363089 -343.540545827 -343.540545827 Force two-norm initial, final = 1.32523 3.0383e-08 Force max component initial, final = 1.23287 1.78982e-08 Final line search alpha, max atom move = 1 1.78982e-08 Iterations, force evaluations = 624 1248 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.059 | 2.059 | 2.059 | 0.0 | 86.85 Neigh | 0.14415 | 0.14415 | 0.14415 | 0.0 | 6.08 Comm | 0.048446 | 0.048446 | 0.048446 | 0.0 | 2.04 Output | 0.00023103 | 0.00023103 | 0.00023103 | 0.0 | 0.01 Modify | 0.0012157 | 0.0012157 | 0.0012157 | 0.0 | 0.05 Other | | 0.1177 | | | 4.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5879 ave 5879 max 5879 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35762 ave 35762 max 35762 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35762 Ave neighs/atom = 308.293 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 : 184255 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 184255 -343.43335 -343.43335 182.14648 -242.5476 -38.061116 827.04817 -343.43335 0 184300 -343.43676 -343.43676 13.680748 13.095378 5.4452146 22.501652 -343.43676 0 184400 -343.43688 -343.43688 1.6728551 0.9777258 1.7180057 2.3228338 -343.43688 0 184500 -343.43688 -343.43688 0.16772255 1.0643726 0.75605405 -1.317259 -343.43688 0 184600 -343.43688 -343.43688 -0.2864937 -0.44778463 -0.50973023 0.098033757 -343.43688 0 184700 -343.43688 -343.43688 0.20058515 0.19087603 0.45881308 -0.047933651 -343.43688 0 184800 -343.43688 -343.43688 0.23937846 0.14004088 0.26840408 0.30969041 -343.43688 0 184900 -343.43688 -343.43688 0.018327826 0.15127188 0.065111259 -0.16139967 -343.43688 0 185000 -343.43688 -343.43688 1.2765014e-05 -0.00023987785 -1.9641642e-05 0.00029781453 -343.43688 0 185013 -343.43688 -343.43688 -0.00038197288 -0.00044413484 -0.00030416501 -0.00039761877 -343.43688 0 Loop time of 2.77011 on 1 procs for 758 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.433349503 -343.43688304 -343.43688304 Force two-norm initial, final = 1.09641 2.85691e-06 Force max component initial, final = 1.01711 6.2592e-07 Final line search alpha, max atom move = 1 6.2592e-07 Iterations, force evaluations = 758 1516 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4965 | 2.4965 | 2.4965 | 0.0 | 90.12 Neigh | 0.076718 | 0.076718 | 0.076718 | 0.0 | 2.77 Comm | 0.051946 | 0.051946 | 0.051946 | 0.0 | 1.88 Output | 0.00030828 | 0.00030828 | 0.00030828 | 0.0 | 0.01 Modify | 0.0014918 | 0.0014918 | 0.0014918 | 0.0 | 0.05 Other | | 0.1432 | | | 5.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5878 ave 5878 max 5878 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35750 ave 35750 max 35750 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35750 Ave neighs/atom = 308.19 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 : 185013 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 185013 -343.35511 -343.35511 152.95234 -178.46913 -7.9183974 645.24454 -343.35511 0 185100 -343.3572 -343.3572 3.4232265 8.0070245 5.6714704 -3.4088153 -343.3572 0 185200 -343.35723 -343.35723 -0.99571828 -6.3392939 -4.4439435 7.7960825 -343.35723 0 185300 -343.35724 -343.35724 0.83700494 1.2711957 2.0622403 -0.82242114 -343.35724 0 185400 -343.35724 -343.35724 1.6154652 1.6342331 1.0461655 2.1659969 -343.35724 0 185500 -343.35724 -343.35724 0.15945227 -0.32357847 0.16005812 0.64187717 -343.35724 0 185600 -343.35724 -343.35724 -0.020956297 -0.012831168 -0.015617544 -0.034420177 -343.35724 0 185700 -343.35724 -343.35724 0.010651406 -0.0066647268 -0.0043509311 0.042969877 -343.35724 0 185800 -343.35724 -343.35724 -1.4363591e-07 -1.3304187e-05 -1.3398733e-05 2.6272012e-05 -343.35724 0 185900 -343.35724 -343.35724 4.8497058e-08 3.009162e-08 5.3258575e-08 6.2140977e-08 -343.35724 0 185911 -343.35724 -343.35724 1.0789701e-08 1.1750143e-09 1.534051e-08 1.585358e-08 -343.35724 0 Loop time of 3.30165 on 1 procs for 898 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.355112405 -343.357236722 -343.357236722 Force two-norm initial, final = 0.850825 3.69692e-11 Force max component initial, final = 0.793725 1.95011e-11 Final line search alpha, max atom move = 1 1.95011e-11 Iterations, force evaluations = 898 1796 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.9613 | 2.9613 | 2.9613 | 0.0 | 89.69 Neigh | 0.10834 | 0.10834 | 0.10834 | 0.0 | 3.28 Comm | 0.061974 | 0.061974 | 0.061974 | 0.0 | 1.88 Output | 0.00033355 | 0.00033355 | 0.00033355 | 0.0 | 0.01 Modify | 0.0017645 | 0.0017645 | 0.0017645 | 0.0 | 0.05 Other | | 0.1679 | | | 5.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5878 ave 5878 max 5878 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35766 ave 35766 max 35766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35766 Ave neighs/atom = 308.328 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 : 185911 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 185911 -343.30134 -343.30134 105.03018 -125.89268 -7.8869617 448.87018 -343.30134 0 186000 -343.30235 -343.30235 -8.6342608 -27.301975 -18.26666 19.665853 -343.30235 0 186100 -343.30236 -343.30236 -0.37495742 -0.63105529 -1.1036189 0.60980193 -343.30236 0 186200 -343.30236 -343.30236 0.73246516 0.6521919 1.7303089 -0.1851053 -343.30236 0 186300 -343.30236 -343.30236 0.011287849 0.0082073798 0.054155159 -0.028498991 -343.30236 0 186400 -343.30236 -343.30236 -0.036367783 -0.013942706 -0.033069699 -0.062090944 -343.30236 0 186500 -343.30236 -343.30236 0.0034008028 0.011150672 0.0010718558 -0.0020201196 -343.30236 0 186600 -343.30236 -343.30236 0.0057042768 0.0037362379 0.0046161965 0.0087603961 -343.30236 0 186700 -343.30236 -343.30236 -4.4685127e-08 5.8639236e-07 6.9937046e-08 -7.9038479e-07 -343.30236 0 186800 -343.30236 -343.30236 -4.3326476e-08 -6.6938302e-08 -3.8877917e-08 -2.4163208e-08 -343.30236 0 186809 -343.30236 -343.30236 1.4958318e-08 1.026347e-08 2.5511694e-08 9.0997891e-09 -343.30236 0 Loop time of 3.25104 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 = -343.301338666 -343.302363565 -343.302363565 Force two-norm initial, final = 0.592198 3.80836e-11 Force max component initial, final = 0.552275 3.13922e-11 Final line search alpha, max atom move = 1 3.13922e-11 Iterations, force evaluations = 898 1796 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.9246 | 2.9246 | 2.9246 | 0.0 | 89.96 Neigh | 0.096831 | 0.096831 | 0.096831 | 0.0 | 2.98 Comm | 0.060696 | 0.060696 | 0.060696 | 0.0 | 1.87 Output | 0.00031066 | 0.00031066 | 0.00031066 | 0.0 | 0.01 Modify | 0.001725 | 0.001725 | 0.001725 | 0.0 | 0.05 Other | | 0.1669 | | | 5.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5886 ave 5886 max 5886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35770 ave 35770 max 35770 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35770 Ave neighs/atom = 308.362 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 : 186809 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 186809 -343.2724 -343.2724 52.022606 -71.817887 -2.2453391 230.13104 -343.2724 0 186900 -343.2727 -343.2727 -0.14616772 -0.2811121 -0.099417511 -0.057973546 -343.2727 0 187000 -343.2727 -343.2727 -0.22243922 -0.29583462 -0.39057304 0.019090003 -343.2727 0 187100 -343.2727 -343.2727 -0.34477548 -0.34412624 -0.1505755 -0.53962472 -343.2727 0 187200 -343.2727 -343.2727 -0.078650691 -0.096778327 -0.10102864 -0.038145109 -343.2727 0 187300 -343.2727 -343.2727 0.015274911 0.0078506005 0.0073552571 0.030618875 -343.2727 0 187400 -343.2727 -343.2727 -0.023000413 0.00058645087 -0.01498959 -0.054598099 -343.2727 0 187500 -343.2727 -343.2727 0.011739199 0.0024048817 0.0052779498 0.027534766 -343.2727 0 187600 -343.2727 -343.2727 6.5442773e-06 -0.00013298534 6.7668269e-06 0.00014585135 -343.2727 0 187700 -343.2727 -343.2727 8.250177e-05 5.6016098e-05 0.00016856193 2.2927278e-05 -343.2727 0 187705 -343.2727 -343.2727 1.278951e-05 1.6377703e-05 8.3910061e-06 1.3599822e-05 -343.2727 0 Loop time of 3.18098 on 1 procs for 896 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.272401908 -343.272699627 -343.272699627 Force two-norm initial, final = 0.307298 4.30937e-08 Force max component initial, final = 0.283186 2.01555e-08 Final line search alpha, max atom move = 1 2.01555e-08 Iterations, force evaluations = 896 1792 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.9191 | 2.9191 | 2.9191 | 0.0 | 91.77 Neigh | 0.036979 | 0.036979 | 0.036979 | 0.0 | 1.16 Comm | 0.05651 | 0.05651 | 0.05651 | 0.0 | 1.78 Output | 0.00029993 | 0.00029993 | 0.00029993 | 0.0 | 0.01 Modify | 0.0017195 | 0.0017195 | 0.0017195 | 0.0 | 0.05 Other | | 0.1664 | | | 5.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5877 ave 5877 max 5877 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35766 ave 35766 max 35766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35766 Ave neighs/atom = 308.328 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 : 187705 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 187705 -343.26839 -343.26839 9.8184065 -8.3781157 -1.6685115 39.501847 -343.26839 0 187800 -343.26842 -343.26842 2.1813744 0.55275394 1.8364466 4.1549225 -343.26842 0 187900 -343.26842 -343.26842 -0.069391357 0.17020601 0.39259543 -0.77097551 -343.26842 0 188000 -343.26842 -343.26842 -0.234448 -1.153042 -0.76445348 1.2141515 -343.26842 0 188100 -343.26842 -343.26842 -0.20897906 -0.11147329 -0.20432732 -0.31113657 -343.26842 0 188200 -343.26842 -343.26842 0.0079189629 0.090048419 0.036158439 -0.10244997 -343.26842 0 188300 -343.26842 -343.26842 0.081915333 0.10978044 0.13272491 0.0032406514 -343.26842 0 188400 -343.26842 -343.26842 0.027132447 0.067064112 0.035935732 -0.021602503 -343.26842 0 188500 -343.26842 -343.26842 -0.0090007987 -0.0056138438 -0.023709048 0.0023204956 -343.26842 0 188567 -343.26842 -343.26842 0.004545366 0.064115614 -0.019701824 -0.030777693 -343.26842 0 Loop time of 3.04874 on 1 procs for 862 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.268394455 -343.268424647 -343.268424647 Force two-norm initial, final = 0.0546891 9.42237e-05 Force max component initial, final = 0.0486122 7.89043e-05 Final line search alpha, max atom move = 1 7.89043e-05 Iterations, force evaluations = 862 1724 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.8106 | 2.8106 | 2.8106 | 0.0 | 92.19 Neigh | 0.022911 | 0.022911 | 0.022911 | 0.0 | 0.75 Comm | 0.053396 | 0.053396 | 0.053396 | 0.0 | 1.75 Output | 0.00026751 | 0.00026751 | 0.00026751 | 0.0 | 0.01 Modify | 0.0016365 | 0.0016365 | 0.0016365 | 0.0 | 0.05 Other | | 0.16 | | | 5.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5877 ave 5877 max 5877 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35778 ave 35778 max 35778 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35778 Ave neighs/atom = 308.431 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 : 188567 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 188567 -343.28937 -343.28937 -48.862551 40.221836 -0.75305645 -186.05643 -343.28937 0 188600 -343.28952 -343.28952 -26.485654 -20.261679 -20.327931 -38.867352 -343.28952 0 188700 -343.28954 -343.28954 -1.9175499 -1.7395456 -0.12087053 -3.8922335 -343.28954 0 188800 -343.28954 -343.28954 0.97792573 -0.10210447 0.85360845 2.1822732 -343.28954 0 188900 -343.28954 -343.28954 -0.44529019 -0.89242271 -0.28692467 -0.1565232 -343.28954 0 189000 -343.28954 -343.28954 -0.13668148 -0.1756256 -0.1977511 -0.036667728 -343.28954 0 189100 -343.28954 -343.28954 0.019276344 0.00075066208 0.011407716 0.045670655 -343.28954 0 189200 -343.28954 -343.28954 0.035981932 0.078384195 0.07135762 -0.041796018 -343.28954 0 189300 -343.28954 -343.28954 0.0036721205 0.0053506276 0.0080008257 -0.0023350917 -343.28954 0 189400 -343.28954 -343.28954 -0.00033548367 0.00014172924 -0.00072542887 -0.00042275138 -343.28954 0 189500 -343.28954 -343.28954 -2.7916187e-07 -3.3508939e-07 -3.2266946e-07 -1.7972675e-07 -343.28954 0 189600 -343.28954 -343.28954 -1.4250746e-08 -1.4249377e-08 -1.5847683e-08 -1.2655177e-08 -343.28954 0 189612 -343.28954 -343.28954 -4.2663901e-09 4.081058e-09 -2.1666015e-08 4.785787e-09 -343.28954 0 Loop time of 3.77468 on 1 procs for 1045 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.289367002 -343.28953784 -343.28953784 Force two-norm initial, final = 0.241318 3.73935e-11 Force max component initial, final = 0.228971 2.6662e-11 Final line search alpha, max atom move = 1 2.6662e-11 Iterations, force evaluations = 1045 2090 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.4052 | 3.4052 | 3.4052 | 0.0 | 90.21 Neigh | 0.10304 | 0.10304 | 0.10304 | 0.0 | 2.73 Comm | 0.069925 | 0.069925 | 0.069925 | 0.0 | 1.85 Output | 0.00037336 | 0.00037336 | 0.00037336 | 0.0 | 0.01 Modify | 0.0020015 | 0.0020015 | 0.0020015 | 0.0 | 0.05 Other | | 0.1941 | | | 5.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5877 ave 5877 max 5877 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35766 ave 35766 max 35766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35766 Ave neighs/atom = 308.328 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 : 189612 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 189612 -343.33507 -343.33507 -80.491212 110.21482 7.6581358 -359.34659 -343.33507 0 189700 -343.33576 -343.33576 1.4169947 2.2997292 -6.1223461 8.073601 -343.33576 0 189800 -343.33577 -343.33577 -1.3558399 -0.35695936 -3.213771 -0.49678936 -343.33577 0 189900 -343.33577 -343.33577 -0.31172245 -0.14398907 0.60067566 -1.3918539 -343.33577 0 190000 -343.33577 -343.33577 0.030243536 0.019499559 0.036316199 0.034914851 -343.33577 0 190085 -343.33577 -343.33577 -0.00073447611 -0.00028097868 -0.0011446432 -0.00077780647 -343.33577 0 Loop time of 1.75657 on 1 procs for 473 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.335069663 -343.33577478 -343.33577478 Force two-norm initial, final = 0.477898 1.82195e-06 Force max component initial, final = 0.442202 1.40844e-06 Final line search alpha, max atom move = 1 1.40844e-06 Iterations, force evaluations = 473 946 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5436 | 1.5436 | 1.5436 | 0.0 | 87.88 Neigh | 0.089673 | 0.089673 | 0.089673 | 0.0 | 5.10 Comm | 0.034609 | 0.034609 | 0.034609 | 0.0 | 1.97 Output | 0.00012207 | 0.00012207 | 0.00012207 | 0.0 | 0.01 Modify | 0.00087357 | 0.00087357 | 0.00087357 | 0.0 | 0.05 Other | | 0.0877 | | | 4.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5861 ave 5861 max 5861 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35766 ave 35766 max 35766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35766 Ave neighs/atom = 308.328 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 : 190085 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 190085 -343.40513 -343.40513 -121.03835 162.79047 12.856901 -538.76242 -343.40513 0 190100 -343.40647 -343.40647 103.69771 87.392055 -44.323709 268.02479 -343.40647 0 190200 -343.40673 -343.40673 -11.16178 -11.020261 -3.3526322 -19.112448 -343.40673 0 190300 -343.40674 -343.40674 0.58320779 -0.026138947 0.060682897 1.7150794 -343.40674 0 190400 -343.40674 -343.40674 0.11114409 -0.092906541 0.011862876 0.41447594 -343.40674 0 190500 -343.40674 -343.40674 0.057871069 0.053598829 -0.09414334 0.21415772 -343.40674 0 190600 -343.40674 -343.40674 0.054877211 -0.0033138163 0.0395394 0.12840605 -343.40674 0 190700 -343.40674 -343.40674 0.088117433 0.054106753 0.079334001 0.13091154 -343.40674 0 190800 -343.40674 -343.40674 0.053669432 0.17214663 0.21411685 -0.22525519 -343.40674 0 190900 -343.40674 -343.40674 0.0013973178 0.0014435585 0.00093311876 0.001815276 -343.40674 0 191000 -343.40674 -343.40674 2.9770813e-05 -0.00012265613 -6.8344844e-05 0.00028031341 -343.40674 0 191100 -343.40674 -343.40674 -2.3414198e-07 -4.8015654e-07 -7.982842e-07 5.7601481e-07 -343.40674 0 191200 -343.40674 -343.40674 -3.3243434e-08 -1.1112399e-08 -6.603705e-08 -2.2580854e-08 -343.40674 0 191300 -343.40674 -343.40674 1.6861949e-09 1.5482606e-10 2.6360595e-10 4.6401526e-09 -343.40674 0 191400 -343.40674 -343.40674 3.2964211e-10 1.9730581e-09 1.669194e-09 -2.6533257e-09 -343.40674 0 191452 -343.40674 -343.40674 -2.4703866e-10 -8.1270376e-10 4.7671975e-10 -4.0513197e-10 -343.40674 0 Loop time of 4.87581 on 1 procs for 1367 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.405130573 -343.406735561 -343.406735561 Force two-norm initial, final = 0.715933 1.82042e-12 Force max component initial, final = 0.662909 9.99727e-13 Final line search alpha, max atom move = 1 9.99727e-13 Iterations, force evaluations = 1367 2734 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.4499 | 4.4499 | 4.4499 | 0.0 | 91.26 Neigh | 0.079934 | 0.079934 | 0.079934 | 0.0 | 1.64 Comm | 0.089361 | 0.089361 | 0.089361 | 0.0 | 1.83 Output | 0.00043583 | 0.00043583 | 0.00043583 | 0.0 | 0.01 Modify | 0.0025802 | 0.0025802 | 0.0025802 | 0.0 | 0.05 Other | | 0.2536 | | | 5.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5871 ave 5871 max 5871 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35755 ave 35755 max 35755 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35755 Ave neighs/atom = 308.233 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 : 191452 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 191452 -343.49917 -343.49917 -166.41501 210.88712 14.87896 -725.01112 -343.49917 0 191500 -343.50189 -343.50189 16.343306 -25.187481 39.688552 34.528846 -343.50189 0 191600 -343.50206 -343.50206 3.0727095 2.9083801 7.6849009 -1.3751527 -343.50206 0 191700 -343.50206 -343.50206 1.2657 1.6119685 1.8487922 0.33633934 -343.50206 0 191800 -343.50206 -343.50206 0.51471465 -0.094831635 -0.10982053 1.7487961 -343.50206 0 191900 -343.50206 -343.50206 0.11925331 0.067862856 0.21276064 0.077136434 -343.50206 0 192000 -343.50206 -343.50206 -0.0036668031 0.036988058 0.0083704997 -0.056358967 -343.50206 0 192100 -343.50206 -343.50206 -0.00086467605 -0.00088210264 -0.00089802644 -0.00081389906 -343.50206 0 192200 -343.50206 -343.50206 1.7390713e-05 2.1361684e-05 1.4487794e-05 1.6322659e-05 -343.50206 0 192300 -343.50206 -343.50206 2.1514444e-08 -2.313456e-08 2.3926274e-07 -1.5158484e-07 -343.50206 0 192354 -343.50206 -343.50206 8.2585842e-10 1.3276409e-09 2.4352357e-09 -1.2853014e-09 -343.50206 0 Loop time of 3.30132 on 1 procs for 902 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.499166354 -343.502060231 -343.502060231 Force two-norm initial, final = 0.959622 7.27086e-12 Force max component initial, final = 0.891921 2.99533e-12 Final line search alpha, max atom move = 1 2.99533e-12 Iterations, force evaluations = 902 1804 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.9366 | 2.9366 | 2.9366 | 0.0 | 88.95 Neigh | 0.13209 | 0.13209 | 0.13209 | 0.0 | 4.00 Comm | 0.063173 | 0.063173 | 0.063173 | 0.0 | 1.91 Output | 0.00026369 | 0.00026369 | 0.00026369 | 0.0 | 0.01 Modify | 0.0016911 | 0.0016911 | 0.0016911 | 0.0 | 0.05 Other | | 0.1675 | | | 5.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5872 ave 5872 max 5872 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35748 ave 35748 max 35748 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35748 Ave neighs/atom = 308.172 Neighbor list builds = 116 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 : 192354 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 192354 -343.61615 -343.61615 -197.75285 256.55168 26.965129 -876.77537 -343.61615 0 192400 -343.62024 -343.62024 -78.519178 -116.25055 8.1061095 -127.41309 -343.62024 0 192500 -343.62049 -343.62049 18.965601 18.328598 21.202693 17.365513 -343.62049 0 192600 -343.62049 -343.62049 2.9014859 0.14909673 0.61667215 7.9386889 -343.62049 0 192700 -343.62049 -343.62049 1.9525911 2.1343859 2.1459687 1.5774187 -343.62049 0 192800 -343.6205 -343.6205 -0.018495965 0.6110184 -0.32451022 -0.34199607 -343.6205 0 192900 -343.6205 -343.6205 0.0010077995 -0.0037643038 0.010299342 -0.0035116398 -343.6205 0 193000 -343.6205 -343.6205 1.5855805e-07 -5.3439038e-07 -5.7497505e-06 6.759815e-06 -343.6205 0 193063 -343.6205 -343.6205 1.9433876e-08 8.7993497e-09 2.5750493e-08 2.3751784e-08 -343.6205 0 Loop time of 2.63925 on 1 procs for 709 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.616148126 -343.620495045 -343.620495045 Force two-norm initial, final = 1.16194 5.5358e-11 Force max component initial, final = 1.07837 3.16646e-11 Final line search alpha, max atom move = 1 3.16646e-11 Iterations, force evaluations = 709 1418 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3088 | 2.3088 | 2.3088 | 0.0 | 87.48 Neigh | 0.14384 | 0.14384 | 0.14384 | 0.0 | 5.45 Comm | 0.052722 | 0.052722 | 0.052722 | 0.0 | 2.00 Output | 0.00025582 | 0.00025582 | 0.00025582 | 0.0 | 0.01 Modify | 0.0013578 | 0.0013578 | 0.0013578 | 0.0 | 0.05 Other | | 0.1323 | | | 5.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5881 ave 5881 max 5881 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35760 ave 35760 max 35760 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35760 Ave neighs/atom = 308.276 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 : 193063 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 193063 -343.75418 -343.75418 -237.41877 279.51924 38.535776 -1030.3113 -343.75418 0 193100 -343.75974 -343.75974 99.813215 128.42399 141.2611 29.754555 -343.75974 0 193200 -343.76018 -343.76018 -6.9759667 25.894597 -17.738036 -29.084461 -343.76018 0 193300 -343.7602 -343.7602 -2.6982984 -5.5057554 0.15312264 -2.7422624 -343.7602 0 193400 -343.7602 -343.7602 1.7296828 0.79067444 2.1308488 2.2675253 -343.7602 0 193500 -343.7602 -343.7602 -0.087213379 -0.14132245 -0.17914974 0.058832054 -343.7602 0 193600 -343.7602 -343.7602 -0.24871864 -0.27358672 -0.23626316 -0.23630604 -343.7602 0 193700 -343.7602 -343.7602 0.0069293373 0.019726066 0.013382999 -0.012321054 -343.7602 0 193750 -343.7602 -343.7602 -0.0036710548 -0.0024801222 -0.0043548372 -0.0041782049 -343.7602 0 Loop time of 2.59137 on 1 procs for 687 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.754184865 -343.760199459 -343.760199459 Force two-norm initial, final = 1.35767 8.17953e-06 Force max component initial, final = 1.26686 5.3533e-06 Final line search alpha, max atom move = 1 5.3533e-06 Iterations, force evaluations = 687 1374 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.237 | 2.237 | 2.237 | 0.0 | 86.32 Neigh | 0.17169 | 0.17169 | 0.17169 | 0.0 | 6.63 Comm | 0.053044 | 0.053044 | 0.053044 | 0.0 | 2.05 Output | 0.00023198 | 0.00023198 | 0.00023198 | 0.0 | 0.01 Modify | 0.0013072 | 0.0013072 | 0.0013072 | 0.0 | 0.05 Other | | 0.1281 | | | 4.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5873 ave 5873 max 5873 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35795 ave 35795 max 35795 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35795 Ave neighs/atom = 308.578 Neighbor list builds = 150 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 : 193750 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 193750 -343.91069 -343.91069 -256.32092 305.24911 65.330532 -1139.5424 -343.91069 0 193800 -343.91787 -343.91787 -25.608506 10.029962 -61.813818 -25.041661 -343.91787 0 193900 -343.91824 -343.91824 -4.2647487 -1.9096118 -9.50928 -1.3753543 -343.91824 0 194000 -343.91824 -343.91824 0.024622936 -0.064640896 -4.2265419 4.3650516 -343.91824 0 194100 -343.91824 -343.91824 -0.96483829 1.0204074 -1.3407349 -2.5741874 -343.91824 0 194200 -343.91824 -343.91824 -0.38858581 2.1936822 -1.5551237 -1.8043159 -343.91824 0 194300 -343.91824 -343.91824 0.069481191 0.027156645 0.073386653 0.10790028 -343.91824 0 194400 -343.91824 -343.91824 0.012491679 0.012105985 0.013445691 0.01192336 -343.91824 0 194500 -343.91824 -343.91824 0.00089215344 0.00037315913 0.00082474994 0.0014785513 -343.91824 0 194600 -343.91824 -343.91824 -7.4768431e-09 4.9406131e-07 -5.496251e-07 3.3133269e-08 -343.91824 0 194700 -343.91824 -343.91824 -1.9690583e-10 -1.0417071e-09 -3.4345194e-10 7.9444155e-10 -343.91824 0 194736 -343.91824 -343.91824 1.1923614e-09 7.2783115e-10 1.652064e-09 1.1971891e-09 -343.91824 0 Loop time of 3.57486 on 1 procs for 986 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.910691786 -343.918243767 -343.918243767 Force two-norm initial, final = 1.50209 3.50898e-12 Force max component initial, final = 1.40071 2.03013e-12 Final line search alpha, max atom move = 1 2.03013e-12 Iterations, force evaluations = 986 1972 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.21 | 3.21 | 3.21 | 0.0 | 89.79 Neigh | 0.11205 | 0.11205 | 0.11205 | 0.0 | 3.13 Comm | 0.067307 | 0.067307 | 0.067307 | 0.0 | 1.88 Output | 0.00031161 | 0.00031161 | 0.00031161 | 0.0 | 0.01 Modify | 0.0018976 | 0.0018976 | 0.0018976 | 0.0 | 0.05 Other | | 0.1833 | | | 5.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5881 ave 5881 max 5881 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35803 ave 35803 max 35803 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35803 Ave neighs/atom = 308.647 Neighbor list builds = 98 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 : 194736 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 194736 -344.08132 -344.08132 -281.8644 285.52207 85.079549 -1216.1948 -344.08132 0 194800 -344.08968 -344.08968 -97.135087 -68.091333 -130.18377 -93.13016 -344.08968 0 194900 -344.09015 -344.09015 -2.8804804 -5.191744 -4.917984 1.4682869 -344.09015 0 195000 -344.09015 -344.09015 0.28357267 -0.12177093 -0.16964548 1.1421344 -344.09015 0 195100 -344.09015 -344.09015 -0.09237058 -0.0019571079 -0.14747185 -0.12768278 -344.09015 0 195200 -344.09015 -344.09015 0.023099268 0.032039792 -0.014107107 0.051365119 -344.09015 0 195280 -344.09015 -344.09015 0.02521322 0.022880312 0.044098805 0.0086605414 -344.09015 0 Loop time of 2.03898 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 = -344.081322927 -344.090154451 -344.090154451 Force two-norm initial, final = 1.59323 6.83227e-05 Force max component initial, final = 1.49441 5.417e-05 Final line search alpha, max atom move = 1 5.417e-05 Iterations, force evaluations = 544 1088 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7696 | 1.7696 | 1.7696 | 0.0 | 86.79 Neigh | 0.12523 | 0.12523 | 0.12523 | 0.0 | 6.14 Comm | 0.041341 | 0.041341 | 0.041341 | 0.0 | 2.03 Output | 0.00016499 | 0.00016499 | 0.00016499 | 0.0 | 0.01 Modify | 0.00103 | 0.00103 | 0.00103 | 0.0 | 0.05 Other | | 0.1017 | | | 4.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5881 ave 5881 max 5881 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35803 ave 35803 max 35803 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35803 Ave neighs/atom = 308.647 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 : 195280 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 195280 -344.26009 -344.26009 -292.40234 256.26515 112.31612 -1245.7883 -344.26009 0 195300 -344.2684 -344.2684 8.0676982 29.478136 17.921523 -23.196564 -344.2684 0 195400 -344.2696 -344.2696 -9.1726747 1.7499036 -2.8998392 -26.368088 -344.2696 0 195500 -344.26961 -344.26961 -1.2632758 0.31638187 -2.342525 -1.7636842 -344.26961 0 195600 -344.26962 -344.26962 -0.68295234 -0.70366025 0.66188363 -2.0070804 -344.26962 0 195700 -344.26962 -344.26962 -0.026355937 0.0023124285 -0.051502844 -0.029877396 -344.26962 0 195800 -344.26962 -344.26962 -0.033790226 -0.084048383 -0.00024196273 -0.017080334 -344.26962 0 195900 -344.26962 -344.26962 0.00056336986 0.032440926 0.0073894469 -0.038140263 -344.26962 0 196000 -344.26962 -344.26962 0.00065675929 -0.0016791046 0.0050502987 -0.0014009163 -344.26962 0 196100 -344.26962 -344.26962 7.2735213e-09 1.3818288e-07 -2.0346858e-08 -9.601546e-08 -344.26962 0 196149 -344.26962 -344.26962 -2.6058081e-10 -1.043252e-08 -4.7403717e-09 1.439115e-08 -344.26962 0 Loop time of 3.17264 on 1 procs for 869 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -344.260085591 -344.269615954 -344.269615954 Force two-norm initial, final = 1.62586 2.87954e-11 Force max component initial, final = 1.53021 1.76798e-11 Final line search alpha, max atom move = 1 1.76798e-11 Iterations, force evaluations = 869 1738 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.8258 | 2.8258 | 2.8258 | 0.0 | 89.07 Neigh | 0.12256 | 0.12256 | 0.12256 | 0.0 | 3.86 Comm | 0.060725 | 0.060725 | 0.060725 | 0.0 | 1.91 Output | 0.00027108 | 0.00027108 | 0.00027108 | 0.0 | 0.01 Modify | 0.0016637 | 0.0016637 | 0.0016637 | 0.0 | 0.05 Other | | 0.1616 | | | 5.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5881 ave 5881 max 5881 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35811 ave 35811 max 35811 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35811 Ave neighs/atom = 308.716 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 : 196149 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 196149 -344.43908 -344.43908 -288.10112 204.88341 150.09261 -1219.2794 -344.43908 0 196200 -344.44819 -344.44819 -147.65879 -137.9538 -157.76939 -147.25318 -344.44819 0 196300 -344.44846 -344.44846 -9.2395123 -27.21122 -4.5346923 4.0273754 -344.44846 0 196400 -344.44847 -344.44847 -1.8561166 -0.95374866 -1.7145123 -2.9000888 -344.44847 0 196500 -344.44847 -344.44847 0.87437392 0.85942689 0.17912744 1.5845674 -344.44847 0 196600 -344.44847 -344.44847 -0.26128397 -0.10472705 -0.40049516 -0.2786297 -344.44847 0 196700 -344.44847 -344.44847 0.1964651 0.028985278 0.53877527 0.021634766 -344.44847 0 196800 -344.44847 -344.44847 0.00077505276 -0.001362709 0.0065425025 -0.0028546353 -344.44847 0 196900 -344.44847 -344.44847 0.0034130817 0.0011955326 0.00094977305 0.0080939394 -344.44847 0 197000 -344.44847 -344.44847 -3.8056407e-08 -6.1421376e-08 -2.4345739e-08 -2.8402105e-08 -344.44847 0 197089 -344.44847 -344.44847 -3.3753629e-09 -2.9038966e-09 -3.1746453e-09 -4.0475468e-09 -344.44847 0 Loop time of 3.46838 on 1 procs for 940 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -344.439077986 -344.448469292 -344.448469292 Force two-norm initial, final = 1.58715 8.65315e-12 Force max component initial, final = 1.49709 4.97077e-12 Final line search alpha, max atom move = 1 4.97077e-12 Iterations, force evaluations = 940 1880 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.0597 | 3.0597 | 3.0597 | 0.0 | 88.22 Neigh | 0.16322 | 0.16322 | 0.16322 | 0.0 | 4.71 Comm | 0.068132 | 0.068132 | 0.068132 | 0.0 | 1.96 Output | 0.00029802 | 0.00029802 | 0.00029802 | 0.0 | 0.01 Modify | 0.0018027 | 0.0018027 | 0.0018027 | 0.0 | 0.05 Other | | 0.1753 | | | 5.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5881 ave 5881 max 5881 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35842 ave 35842 max 35842 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35842 Ave neighs/atom = 308.983 Neighbor list builds = 144 Dangerous builds = 83 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 197089 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 197089 -344.60859 -344.60859 -273.45755 117.90393 195.40504 -1133.6816 -344.60859 0 197100 -344.61518 -344.61518 49.549774 30.618149 59.426763 58.604412 -344.61518 0 197200 -344.61684 -344.61684 5.3864433 -4.7495891 29.016521 -8.1076016 -344.61684 0 197300 -344.61689 -344.61689 -0.039060471 0.18779523 0.05805004 -0.36302668 -344.61689 0 197400 -344.6169 -344.6169 -0.98063294 -0.77442678 -1.6549662 -0.51250589 -344.6169 0 197500 -344.6169 -344.6169 -0.13311128 -0.1982821 -0.069382592 -0.13166915 -344.6169 0 197600 -344.6169 -344.6169 -0.064082715 -0.03466803 -0.03362702 -0.12395309 -344.6169 0 197700 -344.6169 -344.6169 -0.01725162 -0.00026969081 -0.038504361 -0.012980807 -344.6169 0 197748 -344.6169 -344.6169 -0.051452926 -0.069131244 -0.056955143 -0.028272393 -344.6169 0 Loop time of 2.4482 on 1 procs for 659 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -344.608586865 -344.616895766 -344.616895766 Force two-norm initial, final = 1.47444 0.000127423 Force max component initial, final = 1.3915 8.48123e-05 Final line search alpha, max atom move = 1 8.48123e-05 Iterations, force evaluations = 659 1318 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1443 | 2.1443 | 2.1443 | 0.0 | 87.59 Neigh | 0.1306 | 0.1306 | 0.1306 | 0.0 | 5.33 Comm | 0.0489 | 0.0489 | 0.0489 | 0.0 | 2.00 Output | 0.00021338 | 0.00021338 | 0.00021338 | 0.0 | 0.01 Modify | 0.0012484 | 0.0012484 | 0.0012484 | 0.0 | 0.05 Other | | 0.123 | | | 5.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5879 ave 5879 max 5879 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35886 ave 35886 max 35886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35886 Ave neighs/atom = 309.362 Neighbor list builds = 115 Dangerous builds = 69 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 197748 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 197748 -344.75767 -344.75767 -232.25321 23.466419 256.36724 -976.5933 -344.75767 0 197800 -344.76355 -344.76355 17.671949 -76.519109 21.439277 108.09568 -344.76355 0 197900 -344.76398 -344.76398 0.13066506 10.233802 4.453934 -14.29574 -344.76398 0 198000 -344.76399 -344.76399 0.032760636 -0.59389171 1.1592865 -0.46711285 -344.76399 0 198100 -344.764 -344.764 0.17205837 0.12159365 0.5748557 -0.18027424 -344.764 0 198200 -344.764 -344.764 -0.38721844 -0.12259958 -0.44220126 -0.59685449 -344.764 0 198300 -344.764 -344.764 0.0066809544 0.0040697174 -0.0021408362 0.018113982 -344.764 0 198400 -344.764 -344.764 0.0012129547 0.0010380405 0.0030958412 -0.00049501761 -344.764 0 198496 -344.764 -344.764 2.0823127e-05 0.00021406882 6.2445289e-05 -0.00021404473 -344.764 0 Loop time of 2.79264 on 1 procs for 748 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -344.757670615 -344.763995593 -344.763995593 Force two-norm initial, final = 1.2872 3.80956e-07 Force max component initial, final = 1.19831 2.62692e-07 Final line search alpha, max atom move = 1 2.62692e-07 Iterations, force evaluations = 748 1496 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4333 | 2.4333 | 2.4333 | 0.0 | 87.13 Neigh | 0.16173 | 0.16173 | 0.16173 | 0.0 | 5.79 Comm | 0.056327 | 0.056327 | 0.056327 | 0.0 | 2.02 Output | 0.00024915 | 0.00024915 | 0.00024915 | 0.0 | 0.01 Modify | 0.0014257 | 0.0014257 | 0.0014257 | 0.0 | 0.05 Other | | 0.1396 | | | 5.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5878 ave 5878 max 5878 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35922 ave 35922 max 35922 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35922 Ave neighs/atom = 309.672 Neighbor list builds = 142 Dangerous builds = 88 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 198496 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 198496 -344.8756 -344.8756 -186.5221 -91.45767 302.35779 -770.46641 -344.8756 0 198500 -344.87748 -344.87748 635.83909 1135.4238 326.30143 445.79204 -344.87748 0 198600 -344.87954 -344.87954 -1.3913871 -32.016214 15.4825 12.359552 -344.87954 0 198700 -344.87956 -344.87956 1.3270157 1.8667386 0.42049127 1.6938173 -344.87956 0 198800 -344.87956 -344.87956 1.0440802 0.75892941 0.38984633 1.9834648 -344.87956 0 198900 -344.87956 -344.87956 -0.081318454 0.1122946 -0.21280924 -0.14344072 -344.87956 0 199000 -344.87956 -344.87956 -0.00014804142 -0.00085196944 -0.00041786188 0.00082570705 -344.87956 0 199100 -344.87956 -344.87956 -2.7456089e-06 -1.5845727e-06 -6.2470726e-06 -4.0518153e-07 -344.87956 0 199200 -344.87956 -344.87956 1.9190732e-10 7.8603966e-09 2.7543427e-08 -3.4828102e-08 -344.87956 0 199300 -344.87956 -344.87956 4.0234865e-09 3.4831214e-10 5.5282754e-09 6.193872e-09 -344.87956 0 199400 -344.87956 -344.87956 -2.189708e-09 -5.3496737e-10 -2.7908256e-09 -3.2433311e-09 -344.87956 0 199404 -344.87956 -344.87956 1.4949158e-09 3.1428241e-09 9.0743933e-10 4.3448391e-10 -344.87956 0 Loop time of 3.3059 on 1 procs for 908 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -344.875601747 -344.879563738 -344.879563738 Force two-norm initial, final = 1.05782 5.03294e-12 Force max component initial, final = 0.945135 3.85458e-12 Final line search alpha, max atom move = 1 3.85458e-12 Iterations, force evaluations = 908 1816 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.9517 | 2.9517 | 2.9517 | 0.0 | 89.28 Neigh | 0.12009 | 0.12009 | 0.12009 | 0.0 | 3.63 Comm | 0.062976 | 0.062976 | 0.062976 | 0.0 | 1.90 Output | 0.00030184 | 0.00030184 | 0.00030184 | 0.0 | 0.01 Modify | 0.0017219 | 0.0017219 | 0.0017219 | 0.0 | 0.05 Other | | 0.1692 | | | 5.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5886 ave 5886 max 5886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35974 ave 35974 max 35974 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35974 Ave neighs/atom = 310.121 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 : 199404 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 199404 -344.95421 -344.95421 -124.6997 -213.76985 348.74316 -509.07241 -344.95421 0 199500 -344.95602 -344.95602 -0.11261605 1.5394102 -0.36135333 -1.515905 -344.95602 0 199600 -344.95604 -344.95604 0.62410629 0.59714301 0.4398114 0.83536447 -344.95604 0 199700 -344.95604 -344.95604 0.074648875 -0.19072876 -0.289285 0.70396037 -344.95604 0 199800 -344.95604 -344.95604 -0.022711482 -0.059908433 -0.23486286 0.22663685 -344.95604 0 199900 -344.95604 -344.95604 0.0040654662 0.046094189 -0.075651031 0.041753241 -344.95604 0 200000 -344.95604 -344.95604 0.013052637 0.01162744 -0.020189555 0.047720025 -344.95604 0 200100 -344.95604 -344.95604 0.0065777622 -0.017956881 0.012263437 0.025426731 -344.95604 0 200200 -344.95604 -344.95604 5.3699518e-06 6.5280346e-07 -1.9133523e-06 1.7370404e-05 -344.95604 0 200276 -344.95604 -344.95604 6.6941573e-08 6.2113764e-08 6.7064238e-08 7.1646717e-08 -344.95604 0 Loop time of 3.15291 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 = -344.954210959 -344.956036165 -344.956036165 Force two-norm initial, final = 0.821928 2.71453e-10 Force max component initial, final = 0.624358 8.78824e-11 Final line search alpha, max atom move = 1 8.78824e-11 Iterations, force evaluations = 872 1744 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.836 | 2.836 | 2.836 | 0.0 | 89.95 Neigh | 0.093405 | 0.093405 | 0.093405 | 0.0 | 2.96 Comm | 0.05919 | 0.05919 | 0.05919 | 0.0 | 1.88 Output | 0.00026345 | 0.00026345 | 0.00026345 | 0.0 | 0.01 Modify | 0.0016336 | 0.0016336 | 0.0016336 | 0.0 | 0.05 Other | | 0.1624 | | | 5.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5886 ave 5886 max 5886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 36026 ave 36026 max 36026 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 36026 Ave neighs/atom = 310.569 Neighbor list builds = 82 Dangerous builds = 51 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 200276 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 200276 -344.99045 -344.99045 -56.422603 -333.22617 391.3271 -227.36874 -344.99045 0 200300 -344.9909 -344.9909 9.6791065 5.0349624 11.912086 12.090271 -344.9909 0 200400 -344.99095 -344.99095 8.8955009 7.1252389 5.0754987 14.485765 -344.99095 0 200500 -344.99095 -344.99095 -0.75831071 0.98366885 -1.32345 -1.935151 -344.99095 0 200600 -344.99095 -344.99095 -0.074094726 -0.10234842 -0.054578131 -0.065357626 -344.99095 0 200700 -344.99095 -344.99095 -0.0054615823 0.0031611983 -0.011468461 -0.0080774837 -344.99095 0 200800 -344.99095 -344.99095 -0.0095623424 -0.015448992 -0.012373495 -0.00086454079 -344.99095 0 200900 -344.99095 -344.99095 -1.8917543e-05 -4.5942815e-05 4.5446901e-05 -5.6256714e-05 -344.99095 0 201000 -344.99095 -344.99095 -4.2704413e-05 -5.7895005e-05 -2.3675361e-05 -4.6542873e-05 -344.99095 0 201098 -344.99095 -344.99095 3.2860275e-10 2.1098334e-08 -2.7199558e-08 7.087032e-09 -344.99095 0 Loop time of 3.01351 on 1 procs for 822 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -344.990449773 -344.990952325 -344.990952325 Force two-norm initial, final = 0.694803 4.41885e-11 Force max component initial, final = 0.479886 3.33435e-11 Final line search alpha, max atom move = 1 3.33435e-11 Iterations, force evaluations = 822 1644 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.6735 | 2.6735 | 2.6735 | 0.0 | 88.72 Neigh | 0.12705 | 0.12705 | 0.12705 | 0.0 | 4.22 Comm | 0.058169 | 0.058169 | 0.058169 | 0.0 | 1.93 Output | 0.00023031 | 0.00023031 | 0.00023031 | 0.0 | 0.01 Modify | 0.0015435 | 0.0015435 | 0.0015435 | 0.0 | 0.05 Other | | 0.153 | | | 5.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5886 ave 5886 max 5886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 36054 ave 36054 max 36054 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 36054 Ave neighs/atom = 310.81 Neighbor list builds = 112 Dangerous builds = 70 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 201098 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 201098 -344.98735 -344.98735 -1.0552774 -434.81907 410.44877 21.204469 -344.98735 0 201100 -344.98751 -344.98751 -7.3233833 37.294634 -61.672942 2.4081573 -344.98751 0 201200 -344.98754 -344.98754 1.7449132 2.7736885 2.0034425 0.45760851 -344.98754 0 201300 -344.98755 -344.98755 -0.48259947 -0.18883263 -1.2338713 -0.025094461 -344.98755 0 201400 -344.98755 -344.98755 -0.23852348 0.24221683 -0.067514613 -0.89027265 -344.98755 0 201500 -344.98755 -344.98755 0.0034194132 -0.016430136 -0.0038850432 0.030573419 -344.98755 0 201600 -344.98755 -344.98755 0.000417191 0.0005193205 0.00030094498 0.00043130752 -344.98755 0 201700 -344.98755 -344.98755 5.5259039e-06 9.2844818e-06 1.8970235e-06 5.3962063e-06 -344.98755 0 201800 -344.98755 -344.98755 3.400319e-07 1.3415004e-07 1.6638163e-07 7.1956402e-07 -344.98755 0 201900 -344.98755 -344.98755 -3.2582273e-09 -7.7053546e-09 -4.0410815e-09 1.9717543e-09 -344.98755 0 201905 -344.98755 -344.98755 1.854033e-09 1.8210382e-09 4.7004627e-09 -9.594021e-10 -344.98755 0 Loop time of 2.84941 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 = -344.98734975 -344.987546214 -344.987546214 Force two-norm initial, final = 0.734149 1.08465e-11 Force max component initial, final = 0.533191 5.76211e-12 Final line search alpha, max atom move = 1 5.76211e-12 Iterations, force evaluations = 807 1614 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.6293 | 2.6293 | 2.6293 | 0.0 | 92.28 Neigh | 0.018307 | 0.018307 | 0.018307 | 0.0 | 0.64 Comm | 0.050101 | 0.050101 | 0.050101 | 0.0 | 1.76 Output | 0.00028205 | 0.00028205 | 0.00028205 | 0.0 | 0.01 Modify | 0.0015385 | 0.0015385 | 0.0015385 | 0.0 | 0.05 Other | | 0.1498 | | | 5.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5886 ave 5886 max 5886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 36054 ave 36054 max 36054 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 36054 Ave neighs/atom = 310.81 Neighbor list builds = 16 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 201905 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 201905 -344.94081 -344.94081 76.224731 0.072100951 -80.398197 309.00029 -344.94081 0 202000 -344.94144 -344.94144 -14.971677 -14.859782 -17.029455 -13.025792 -344.94144 0 202100 -344.94145 -344.94145 1.390399 1.5016328 2.6625682 0.0069959182 -344.94145 0 202200 -344.94145 -344.94145 -1.221914 -1.2818544 -0.65946099 -1.7244267 -344.94145 0 202300 -344.94145 -344.94145 -0.073064651 -0.14145081 -0.031445648 -0.046297495 -344.94145 0 202400 -344.94145 -344.94145 0.001991784 -0.02243514 0.026141525 0.0022689668 -344.94145 0 202500 -344.94145 -344.94145 -0.0014748408 -0.013897328 0.013702988 -0.0042301823 -344.94145 0 202524 -344.94145 -344.94145 0.0096541629 0.0029149267 0.036333877 -0.010286316 -344.94145 0 Loop time of 2.30434 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 = -344.940806641 -344.941446589 -344.941446589 Force two-norm initial, final = 0.407774 4.69205e-05 Force max component initial, final = 0.378907 4.456e-05 Final line search alpha, max atom move = 1 4.456e-05 Iterations, force evaluations = 619 1238 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0158 | 2.0158 | 2.0158 | 0.0 | 87.48 Neigh | 0.12589 | 0.12589 | 0.12589 | 0.0 | 5.46 Comm | 0.045959 | 0.045959 | 0.045959 | 0.0 | 1.99 Output | 0.00018144 | 0.00018144 | 0.00018144 | 0.0 | 0.01 Modify | 0.0011756 | 0.0011756 | 0.0011756 | 0.0 | 0.05 Other | | 0.1153 | | | 5.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5886 ave 5886 max 5886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 36046 ave 36046 max 36046 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 36046 Ave neighs/atom = 310.741 Neighbor list builds = 111 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 : 202524 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 202524 -344.89676 -344.89676 68.1543 -477.62195 382.18846 299.89638 -344.89676 0 202600 -344.89752 -344.89752 0.69926443 3.2910772 -1.6011214 0.40783751 -344.89752 0 202700 -344.89753 -344.89753 0.1619664 -0.18512222 0.30241305 0.36860837 -344.89753 0 202800 -344.89753 -344.89753 -0.074803469 0.033941695 0.13279401 -0.39114611 -344.89753 0 202900 -344.89753 -344.89753 -0.0051815947 0.12811925 -0.14118938 -0.0024746481 -344.89753 0 203000 -344.89753 -344.89753 0.00054614845 0.0022778597 -0.0015325759 0.00089316158 -344.89753 0 203100 -344.89753 -344.89753 1.5353589e-05 5.5807516e-05 -1.4053513e-06 -8.3413975e-06 -344.89753 0 203105 -344.89753 -344.89753 -4.7021123e-05 0.000181491 -0.00010417793 -0.00021837644 -344.89753 0 Loop time of 2.09729 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 = -344.896758079 -344.897526377 -344.897526377 Force two-norm initial, final = 0.842695 3.725e-07 Force max component initial, final = 0.58572 2.67781e-07 Final line search alpha, max atom move = 1 2.67781e-07 Iterations, force evaluations = 581 1162 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.894 | 1.894 | 1.894 | 0.0 | 90.31 Neigh | 0.054587 | 0.054587 | 0.054587 | 0.0 | 2.60 Comm | 0.038929 | 0.038929 | 0.038929 | 0.0 | 1.86 Output | 0.00017715 | 0.00017715 | 0.00017715 | 0.0 | 0.01 Modify | 0.0010822 | 0.0010822 | 0.0010822 | 0.0 | 0.05 Other | | 0.1085 | | | 5.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5886 ave 5886 max 5886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 36014 ave 36014 max 36014 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 36014 Ave neighs/atom = 310.466 Neighbor list builds = 48 Dangerous builds = 29 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 203105 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 203105 -344.83336 -344.83336 98.300105 -489.80406 366.99398 417.7104 -344.83336 0 203200 -344.83468 -344.83468 2.9239234 5.8504969 -0.16367407 3.0849474 -344.83468 0 203300 -344.83469 -344.83469 0.075067517 -0.78823159 -1.0332848 2.046719 -344.83469 0 203400 -344.83469 -344.83469 0.29923044 0.26795011 0.3096872 0.32005401 -344.83469 0 203500 -344.83469 -344.83469 -0.3523193 0.15028065 -0.69793466 -0.50930388 -344.83469 0 203600 -344.83469 -344.83469 -0.0014157797 -0.0019823906 -0.0020437887 -0.00022115982 -344.83469 0 203700 -344.83469 -344.83469 3.8199707e-05 -0.00171589 0.0019682043 -0.00013771523 -344.83469 0 203800 -344.83469 -344.83469 8.4529261e-06 1.4712486e-05 7.306183e-06 3.3401094e-06 -344.83469 0 203892 -344.83469 -344.83469 1.6171871e-09 4.3121574e-09 5.9983867e-09 -5.4589828e-09 -344.83469 0 Loop time of 2.84475 on 1 procs for 787 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -344.833358024 -344.83468667 -344.83468667 Force two-norm initial, final = 0.92222 1.81454e-11 Force max component initial, final = 0.600703 7.35539e-12 Final line search alpha, max atom move = 1 7.35539e-12 Iterations, force evaluations = 787 1574 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5635 | 2.5635 | 2.5635 | 0.0 | 90.11 Neigh | 0.080057 | 0.080057 | 0.080057 | 0.0 | 2.81 Comm | 0.052974 | 0.052974 | 0.052974 | 0.0 | 1.86 Output | 0.00021887 | 0.00021887 | 0.00021887 | 0.0 | 0.01 Modify | 0.0014968 | 0.0014968 | 0.0014968 | 0.0 | 0.05 Other | | 0.1465 | | | 5.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5887 ave 5887 max 5887 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35970 ave 35970 max 35970 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35970 Ave neighs/atom = 310.086 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 : 203892 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 203892 -344.76149 -344.76149 126.90855 -456.66097 335.97386 501.41278 -344.76149 0 203900 -344.76267 -344.76267 -3.3768315 -54.534263 2.2714034 42.132365 -344.76267 0 204000 -344.76319 -344.76319 -23.001944 -28.010785 -21.783426 -19.211622 -344.76319 0 204100 -344.76319 -344.76319 -1.2237679 -0.32558123 -0.95177478 -2.3939478 -344.76319 0 204200 -344.7632 -344.7632 0.041805149 0.22878589 0.11639589 -0.21976633 -344.7632 0 204300 -344.7632 -344.7632 0.27685314 0.40496357 0.21404382 0.21155202 -344.7632 0 204400 -344.7632 -344.7632 0.017482194 0.038303068 -0.011340065 0.025483578 -344.7632 0 204500 -344.7632 -344.7632 0.0083638511 0.0031401626 0.019119526 0.0028318647 -344.7632 0 204589 -344.7632 -344.7632 -0.034351413 -0.066191084 -0.0086100456 -0.02825311 -344.7632 0 Loop time of 2.53795 on 1 procs for 697 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -344.761493693 -344.763195291 -344.763195291 Force two-norm initial, final = 0.945492 9.62015e-05 Force max component initial, final = 0.615001 8.12219e-05 Final line search alpha, max atom move = 1 8.12219e-05 Iterations, force evaluations = 697 1394 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2688 | 2.2688 | 2.2688 | 0.0 | 89.40 Neigh | 0.089164 | 0.089164 | 0.089164 | 0.0 | 3.51 Comm | 0.048413 | 0.048413 | 0.048413 | 0.0 | 1.91 Output | 0.000211 | 0.000211 | 0.000211 | 0.0 | 0.01 Modify | 0.0013449 | 0.0013449 | 0.0013449 | 0.0 | 0.05 Other | | 0.13 | | | 5.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5887 ave 5887 max 5887 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35926 ave 35926 max 35926 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35926 Ave neighs/atom = 309.707 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 : 204589 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 204589 -344.69058 -344.69058 118.38606 -420.55619 284.41877 491.2956 -344.69058 0 204600 -344.69186 -344.69186 -24.479841 68.317186 -100.852 -40.904712 -344.69186 0 204700 -344.69216 -344.69216 0.00033047609 -19.493372 9.7112834 9.7830802 -344.69216 0 204800 -344.69217 -344.69217 1.8739127 1.7242135 -0.46881857 4.366343 -344.69217 0 204900 -344.69217 -344.69217 1.1322674 0.57805264 0.67836423 2.1403853 -344.69217 0 205000 -344.69217 -344.69217 0.26332657 0.34858695 0.20822606 0.2331667 -344.69217 0 205100 -344.69217 -344.69217 0.22756719 0.40250039 0.33179339 -0.051592213 -344.69217 0 205200 -344.69217 -344.69217 0.19299841 0.26843051 0.29042098 0.020143752 -344.69217 0 205300 -344.69217 -344.69217 -0.0059222535 -0.019600351 -0.020134134 0.021967724 -344.69217 0 205315 -344.69217 -344.69217 -0.0017955154 0.0053687941 0.0053310132 -0.016086353 -344.69217 0 Loop time of 2.65704 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 = -344.690577754 -344.692173979 -344.692173979 Force two-norm initial, final = 0.884655 5.47209e-05 Force max component initial, final = 0.602672 1.97311e-05 Final line search alpha, max atom move = 1 1.97311e-05 Iterations, force evaluations = 726 1452 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3664 | 2.3664 | 2.3664 | 0.0 | 89.06 Neigh | 0.10286 | 0.10286 | 0.10286 | 0.0 | 3.87 Comm | 0.050888 | 0.050888 | 0.050888 | 0.0 | 1.92 Output | 0.00025725 | 0.00025725 | 0.00025725 | 0.0 | 0.01 Modify | 0.0013933 | 0.0013933 | 0.0013933 | 0.0 | 0.05 Other | | 0.1353 | | | 5.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5888 ave 5888 max 5888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35902 ave 35902 max 35902 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35902 Ave neighs/atom = 309.5 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 : 205315 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 205315 -344.62782 -344.62782 114.05729 -347.20691 237.6192 451.75958 -344.62782 0 205400 -344.62911 -344.62911 -2.4908805 -0.20574022 -5.1447756 -2.1221257 -344.62911 0 205500 -344.62912 -344.62912 -0.70868629 -1.1683264 -0.67758985 -0.28014261 -344.62912 0 205600 -344.62912 -344.62912 0.98261488 0.64588724 1.2009756 1.1009818 -344.62912 0 205700 -344.62912 -344.62912 -0.030047089 0.0044034435 0.038192433 -0.13273714 -344.62912 0 205800 -344.62912 -344.62912 -0.029057272 -0.078350062 -0.058226988 0.049405235 -344.62912 0 205900 -344.62912 -344.62912 0.016269095 0.0066328327 0.03194988 0.010224573 -344.62912 0 206000 -344.62912 -344.62912 -0.0003165249 -0.0042520094 -0.0057588549 0.0090612896 -344.62912 0 206100 -344.62912 -344.62912 1.8882136e-07 -7.0711472e-06 -2.183782e-06 9.8213933e-06 -344.62912 0 206200 -344.62912 -344.62912 -2.1896829e-10 -9.4063219e-09 2.5478912e-09 6.2015259e-09 -344.62912 0 206300 -344.62912 -344.62912 1.5306113e-09 2.4457598e-09 -8.9445333e-10 3.0405275e-09 -344.62912 0 206346 -344.62912 -344.62912 2.9072223e-10 3.7787717e-09 -3.3971179e-09 4.905129e-10 -344.62912 0 Loop time of 3.6934 on 1 procs for 1031 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -344.627815287 -344.62912086 -344.62912086 Force two-norm initial, final = 0.773775 7.57462e-12 Force max component initial, final = 0.55424 4.6377e-12 Final line search alpha, max atom move = 1 4.6377e-12 Iterations, force evaluations = 1031 2062 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.3688 | 3.3688 | 3.3688 | 0.0 | 91.21 Neigh | 0.064407 | 0.064407 | 0.064407 | 0.0 | 1.74 Comm | 0.066437 | 0.066437 | 0.066437 | 0.0 | 1.80 Output | 0.0003252 | 0.0003252 | 0.0003252 | 0.0 | 0.01 Modify | 0.0019674 | 0.0019674 | 0.0019674 | 0.0 | 0.05 Other | | 0.1915 | | | 5.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5889 ave 5889 max 5889 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35866 ave 35866 max 35866 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35866 Ave neighs/atom = 309.19 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 : 206346 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 206346 -344.57864 -344.57864 87.155262 -263.0838 174.77264 349.77695 -344.57864 0 206400 -344.57938 -344.57938 6.175913 3.8908869 13.715706 0.92114589 -344.57938 0 206500 -344.57941 -344.57941 -1.3862212 2.4749085 -5.3259469 -1.3076252 -344.57941 0 206600 -344.57941 -344.57941 0.11641392 -0.076999925 0.41545337 0.010788304 -344.57941 0 206700 -344.57941 -344.57941 -0.070919882 -0.073032115 -0.050111512 -0.089616019 -344.57941 0 206800 -344.57941 -344.57941 -0.0006486399 0.00010640022 -0.0014508842 -0.00060143576 -344.57941 0 206813 -344.57941 -344.57941 2.0259285e-05 0.00010106258 1.8974204e-05 -5.9258926e-05 -344.57941 0 Loop time of 1.72853 on 1 procs for 467 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -344.57863573 -344.579412671 -344.579412671 Force two-norm initial, final = 0.591494 5.75133e-07 Force max component initial, final = 0.42915 1.24027e-07 Final line search alpha, max atom move = 1 1.24027e-07 Iterations, force evaluations = 467 934 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5263 | 1.5263 | 1.5263 | 0.0 | 88.30 Neigh | 0.080329 | 0.080329 | 0.080329 | 0.0 | 4.65 Comm | 0.033655 | 0.033655 | 0.033655 | 0.0 | 1.95 Output | 0.0001533 | 0.0001533 | 0.0001533 | 0.0 | 0.01 Modify | 0.0008955 | 0.0008955 | 0.0008955 | 0.0 | 0.05 Other | | 0.08719 | | | 5.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5897 ave 5897 max 5897 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35898 ave 35898 max 35898 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35898 Ave neighs/atom = 309.466 Neighbor list builds = 70 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 : 206813 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 206813 -344.54645 -344.54645 57.975289 -169.15183 111.89424 231.18345 -344.54645 0 206900 -344.54679 -344.54679 -1.2233632 9.3046568 -3.7693583 -9.2053881 -344.54679 0 207000 -344.54679 -344.54679 0.046797994 0.43943174 0.59191537 -0.89095313 -344.54679 0 207100 -344.54679 -344.54679 0.82442805 0.76468258 0.73643228 0.97216929 -344.54679 0 207200 -344.54679 -344.54679 -0.016717467 -0.13893622 0.012050363 0.076733461 -344.54679 0 207263 -344.54679 -344.54679 0.0010759923 -0.0023145237 0.0050524611 0.00049003953 -344.54679 0 Loop time of 1.63319 on 1 procs for 450 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -344.546449311 -344.546791249 -344.546791249 Force two-norm initial, final = 0.386255 7.38225e-06 Force max component initial, final = 0.283671 6.19959e-06 Final line search alpha, max atom move = 1 6.19959e-06 Iterations, force evaluations = 450 900 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4721 | 1.4721 | 1.4721 | 0.0 | 90.14 Neigh | 0.045997 | 0.045997 | 0.045997 | 0.0 | 2.82 Comm | 0.030445 | 0.030445 | 0.030445 | 0.0 | 1.86 Output | 0.00011802 | 0.00011802 | 0.00011802 | 0.0 | 0.01 Modify | 0.00085282 | 0.00085282 | 0.00085282 | 0.0 | 0.05 Other | | 0.08364 | | | 5.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5889 ave 5889 max 5889 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35854 ave 35854 max 35854 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35854 Ave neighs/atom = 309.086 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 : 207263 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 207263 -344.53333 -344.53333 16.614967 -71.815435 41.159899 80.500437 -344.53333 0 207300 -344.53339 -344.53339 2.0891249 1.7208669 2.9147232 1.6317846 -344.53339 0 207400 -344.53339 -344.53339 -1.3641297 -1.4323294 -0.5935676 -2.0664922 -344.53339 0 207500 -344.5334 -344.5334 -0.16220192 -0.13683977 -0.16550934 -0.18425664 -344.5334 0 207600 -344.5334 -344.5334 0.0031802357 -0.0021910829 0.016668584 -0.0049367936 -344.5334 0 207700 -344.5334 -344.5334 4.6436259e-08 2.0813454e-05 2.170741e-05 -4.2381555e-05 -344.5334 0 207710 -344.5334 -344.5334 -1.6652736e-07 1.355993e-05 2.6570937e-05 -4.0630449e-05 -344.5334 0 Loop time of 1.60121 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 = -344.533332907 -344.533395247 -344.533395247 Force two-norm initial, final = 0.146158 6.26605e-08 Force max component initial, final = 0.0987835 4.98575e-08 Final line search alpha, max atom move = 1 4.98575e-08 Iterations, force evaluations = 447 894 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4628 | 1.4628 | 1.4628 | 0.0 | 91.36 Neigh | 0.025436 | 0.025436 | 0.025436 | 0.0 | 1.59 Comm | 0.02885 | 0.02885 | 0.02885 | 0.0 | 1.80 Output | 0.0001533 | 0.0001533 | 0.0001533 | 0.0 | 0.01 Modify | 0.00085568 | 0.00085568 | 0.00085568 | 0.0 | 0.05 Other | | 0.08312 | | | 5.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5889 ave 5889 max 5889 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35838 ave 35838 max 35838 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35838 Ave neighs/atom = 308.948 Neighbor list builds = 22 Dangerous builds = 13 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 207710 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 207710 -344.54005 -344.54005 -17.361582 32.673346 -25.940011 -58.818082 -344.54005 0 207800 -344.54007 -344.54007 -2.4529732 -3.0801797 3.2063805 -7.4851203 -344.54007 0 207900 -344.54007 -344.54007 0.18200461 -0.31828913 1.5427779 -0.67847493 -344.54007 0 208000 -344.54007 -344.54007 -0.10712377 -0.098531926 -0.080563857 -0.14227553 -344.54007 0 208100 -344.54007 -344.54007 0.022998483 0.034267003 0.011936387 0.02279206 -344.54007 0 208200 -344.54007 -344.54007 0.00083464351 0.0091598761 -0.011483653 0.0048277072 -344.54007 0 208254 -344.54007 -344.54007 -0.00037428564 -0.00057146853 -0.0011052875 0.00055389913 -344.54007 0 Loop time of 1.93022 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 = -344.540046002 -344.540074532 -344.540074532 Force two-norm initial, final = 0.0911964 2.3855e-06 Force max component initial, final = 0.0721781 1.35634e-06 Final line search alpha, max atom move = 1 1.35634e-06 Iterations, force evaluations = 544 1088 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7806 | 1.7806 | 1.7806 | 0.0 | 92.25 Neigh | 0.013826 | 0.013826 | 0.013826 | 0.0 | 0.72 Comm | 0.033688 | 0.033688 | 0.033688 | 0.0 | 1.75 Output | 0.0001595 | 0.0001595 | 0.0001595 | 0.0 | 0.01 Modify | 0.0010448 | 0.0010448 | 0.0010448 | 0.0 | 0.05 Other | | 0.1009 | | | 5.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5889 ave 5889 max 5889 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35838 ave 35838 max 35838 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35838 Ave neighs/atom = 308.948 Neighbor list builds = 12 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 208254 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 208254 -344.56622 -344.56622 -52.471499 132.11656 -87.363018 -202.16804 -344.56622 0 208300 -344.56644 -344.56644 -16.107005 1.4798945 -13.276324 -36.524585 -344.56644 0 208400 -344.56646 -344.56646 0.54160653 3.3616656 0.4429126 -2.1797586 -344.56646 0 208500 -344.56646 -344.56646 -0.079118392 -0.44370002 -0.25766077 0.46400562 -344.56646 0 208600 -344.56646 -344.56646 -0.022291355 0.027427803 0.21307836 -0.30738023 -344.56646 0 208700 -344.56646 -344.56646 0.12391982 0.069921525 0.072874517 0.22896341 -344.56646 0 208800 -344.56646 -344.56646 0.034632983 0.030886387 -0.0017521186 0.074764681 -344.56646 0 208900 -344.56646 -344.56646 0.029077076 0.022252706 0.035264203 0.02971432 -344.56646 0 209000 -344.56646 -344.56646 -0.0017103914 -0.0017892947 -0.0019865613 -0.0013553181 -344.56646 0 209100 -344.56646 -344.56646 -2.6549571e-06 -2.2820347e-06 -3.02707e-06 -2.6557665e-06 -344.56646 0 209121 -344.56646 -344.56646 4.2222706e-09 -4.2548634e-08 -1.013407e-08 6.5349516e-08 -344.56646 0 Loop time of 3.11149 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 = -344.566224396 -344.566457159 -344.566457159 Force two-norm initial, final = 0.321977 1.15246e-10 Force max component initial, final = 0.248084 8.01942e-11 Final line search alpha, max atom move = 1 8.01942e-11 Iterations, force evaluations = 867 1734 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.8421 | 2.8421 | 2.8421 | 0.0 | 91.34 Neigh | 0.050555 | 0.050555 | 0.050555 | 0.0 | 1.62 Comm | 0.055753 | 0.055753 | 0.055753 | 0.0 | 1.79 Output | 0.00027561 | 0.00027561 | 0.00027561 | 0.0 | 0.01 Modify | 0.0016642 | 0.0016642 | 0.0016642 | 0.0 | 0.05 Other | | 0.1611 | | | 5.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5889 ave 5889 max 5889 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35858 ave 35858 max 35858 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35858 Ave neighs/atom = 309.121 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 : 209121 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 209121 -344.6103 -344.6103 -71.582424 229.6441 -142.84316 -301.54821 -344.6103 0 209200 -344.61088 -344.61088 -4.0492197 -5.1622613 -2.0913113 -4.8940865 -344.61088 0 209300 -344.6109 -344.6109 0.23197809 1.2317033 -2.685082 2.1493129 -344.6109 0 209400 -344.6109 -344.6109 -0.72935253 -3.3639517 0.10461577 1.0712783 -344.6109 0 209500 -344.6109 -344.6109 -0.085973251 -0.12171725 -0.058212308 -0.077990195 -344.6109 0 209600 -344.6109 -344.6109 -0.058522921 -0.10686081 -0.049604382 -0.019103569 -344.6109 0 209700 -344.6109 -344.6109 0.0096745479 0.011897156 0.033194772 -0.016068284 -344.6109 0 209800 -344.6109 -344.6109 0.033815639 0.074584162 0.027948803 -0.0010860487 -344.6109 0 209900 -344.6109 -344.6109 -0.028204113 -0.0064417547 -0.018897486 -0.059273097 -344.6109 0 210000 -344.6109 -344.6109 -0.05113761 -0.052460374 -0.029786579 -0.071165876 -344.6109 0 210100 -344.6109 -344.6109 -0.007577592 0.0046768037 -0.013278786 -0.014130794 -344.6109 0 210158 -344.6109 -344.6109 -0.012005847 -0.01303343 -0.00031991087 -0.022664199 -344.6109 0 Loop time of 3.72411 on 1 procs for 1037 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -344.610299061 -344.610896586 -344.610896586 Force two-norm initial, final = 0.50855 3.71305e-05 Force max component initial, final = 0.370013 2.78116e-05 Final line search alpha, max atom move = 1 2.78116e-05 Iterations, force evaluations = 1037 2074 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.3998 | 3.3998 | 3.3998 | 0.0 | 91.29 Neigh | 0.062311 | 0.062311 | 0.062311 | 0.0 | 1.67 Comm | 0.066911 | 0.066911 | 0.066911 | 0.0 | 1.80 Output | 0.00036287 | 0.00036287 | 0.00036287 | 0.0 | 0.01 Modify | 0.001965 | 0.001965 | 0.001965 | 0.0 | 0.05 Other | | 0.1928 | | | 5.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5880 ave 5880 max 5880 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35862 ave 35862 max 35862 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35862 Ave neighs/atom = 309.155 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 : 210158 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 210158 -344.6692 -344.6692 -97.866076 311.96334 -199.76828 -405.79329 -344.6692 0 210200 -344.67021 -344.67021 7.3935908 45.440706 -66.994793 43.734859 -344.67021 0 210300 -344.67027 -344.67027 -3.0975098 -7.8090664 4.6351794 -6.1186425 -344.67027 0 210400 -344.67028 -344.67028 -1.7860746 -1.2951334 -1.5189212 -2.5441692 -344.67028 0 210500 -344.67028 -344.67028 -0.3089306 -0.52582594 -0.54205503 0.14108917 -344.67028 0 210600 -344.67028 -344.67028 -0.071377305 -0.1433273 -0.0090363623 -0.06176825 -344.67028 0 210700 -344.67028 -344.67028 -0.021047051 -0.028831342 -0.013698795 -0.020611015 -344.67028 0 210746 -344.67028 -344.67028 0.022962816 0.057512776 0.010725189 0.00065048437 -344.67028 0 Loop time of 2.17892 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 = linesearch alpha is zero Energy initial, next-to-last, final = -344.669201739 -344.670278032 -344.670278032 Force two-norm initial, final = 0.689084 7.31484e-05 Force max component initial, final = 0.497887 7.05431e-05 Final line search alpha, max atom move = 0.5 3.52716e-05 Iterations, force evaluations = 588 1176 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9265 | 1.9265 | 1.9265 | 0.0 | 88.41 Neigh | 0.099527 | 0.099527 | 0.099527 | 0.0 | 4.57 Comm | 0.042245 | 0.042245 | 0.042245 | 0.0 | 1.94 Output | 0.00021911 | 0.00021911 | 0.00021911 | 0.0 | 0.01 Modify | 0.0011287 | 0.0011287 | 0.0011287 | 0.0 | 0.05 Other | | 0.1093 | | | 5.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5879 ave 5879 max 5879 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35875 ave 35875 max 35875 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35875 Ave neighs/atom = 309.267 Neighbor list builds = 86 Dangerous builds = 51 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 210746 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 210746 -344.73849 -344.73849 -97.070597 406.76951 -246.14936 -451.83195 -344.73849 0 210800 -344.73993 -344.73993 9.6042198 26.581351 9.1899941 -6.9586854 -344.73993 0 210900 -344.73998 -344.73998 2.2929495 -0.65024905 3.3279372 4.2011604 -344.73998 0 211000 -344.73998 -344.73998 0.2482826 0.038760456 0.23973904 0.46634832 -344.73998 0 211100 -344.73998 -344.73998 -0.29439054 -0.82742538 0.46386306 -0.5196093 -344.73998 0 211185 -344.73998 -344.73998 -0.044616327 -0.026881079 0.00020088291 -0.10716879 -344.73998 0 Loop time of 1.62463 on 1 procs for 439 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -344.738490429 -344.73998209 -344.73998209 Force two-norm initial, final = 0.821336 0.000162001 Force max component initial, final = 0.554313 0.000131498 Final line search alpha, max atom move = 1 0.000131498 Iterations, force evaluations = 439 878 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4312 | 1.4312 | 1.4312 | 0.0 | 88.10 Neigh | 0.078552 | 0.078552 | 0.078552 | 0.0 | 4.84 Comm | 0.031884 | 0.031884 | 0.031884 | 0.0 | 1.96 Output | 0.00014281 | 0.00014281 | 0.00014281 | 0.0 | 0.01 Modify | 0.00083756 | 0.00083756 | 0.00083756 | 0.0 | 0.05 Other | | 0.08198 | | | 5.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5886 ave 5886 max 5886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35878 ave 35878 max 35878 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35878 Ave neighs/atom = 309.293 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 : 211185 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 211185 -344.81157 -344.81157 -106.55924 443.88377 -290.59082 -472.97067 -344.81157 0 211200 -344.8129 -344.8129 88.532193 18.7852 166.09594 80.715441 -344.8129 0 211300 -344.81316 -344.81316 1.7252445 3.578491 -14.577537 16.174779 -344.81316 0 211400 -344.81317 -344.81317 0.72758332 0.12397609 0.68800646 1.3707674 -344.81317 0 211500 -344.81317 -344.81317 1.0231137 2.1510942 1.5115973 -0.59335025 -344.81317 0 211600 -344.81317 -344.81317 0.26453829 0.37477461 0.088176243 0.33066402 -344.81317 0 211700 -344.81317 -344.81317 0.01486629 0.013684114 0.023209813 0.007704942 -344.81317 0 211800 -344.81317 -344.81317 0.0085679048 0.005737388 0.024286647 -0.0043203205 -344.81317 0 211900 -344.81317 -344.81317 -9.1105967e-07 0.0019937369 -0.0023644273 0.00036795721 -344.81317 0 212000 -344.81317 -344.81317 1.4103334e-09 -4.7056613e-09 3.9539162e-09 4.9827452e-09 -344.81317 0 212100 -344.81317 -344.81317 4.8668081e-09 1.4403861e-10 1.3113051e-09 1.3145081e-08 -344.81317 0 212166 -344.81317 -344.81317 1.4954886e-09 2.3216435e-09 6.0087057e-10 1.5639519e-09 -344.81317 0 Loop time of 3.59481 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 = -344.811566615 -344.81316708 -344.81316708 Force two-norm initial, final = 0.888847 4.63611e-12 Force max component initial, final = 0.580214 2.84687e-12 Final line search alpha, max atom move = 1 2.84687e-12 Iterations, force evaluations = 981 1962 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.1953 | 3.1953 | 3.1953 | 0.0 | 88.89 Neigh | 0.1452 | 0.1452 | 0.1452 | 0.0 | 4.04 Comm | 0.069172 | 0.069172 | 0.069172 | 0.0 | 1.92 Output | 0.00033998 | 0.00033998 | 0.00033998 | 0.0 | 0.01 Modify | 0.0018852 | 0.0018852 | 0.0018852 | 0.0 | 0.05 Other | | 0.183 | | | 5.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5878 ave 5878 max 5878 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35874 ave 35874 max 35874 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35874 Ave neighs/atom = 309.259 Neighbor list builds = 126 Dangerous builds = 81 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 212166 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 212166 -344.87946 -344.87946 -105.34876 464.36899 -337.48813 -442.92713 -344.87946 0 212200 -344.88081 -344.88081 -0.65772211 -62.98192 29.422507 31.586247 -344.88081 0 212300 -344.8809 -344.8809 3.0608612 6.7067038 -3.6475053 6.1233852 -344.8809 0 212400 -344.88091 -344.88091 0.018261576 2.1267912 -1.6470733 -0.42493322 -344.88091 0 212500 -344.88091 -344.88091 0.031929357 0.038701716 0.018037844 0.03904851 -344.88091 0 212600 -344.88091 -344.88091 0.010752746 0.05548478 0.030094863 -0.053321405 -344.88091 0 212700 -344.88091 -344.88091 -0.0072366003 -0.0054350296 -0.0013359772 -0.014938794 -344.88091 0 212800 -344.88091 -344.88091 -0.00035531819 0.0022194296 -0.0058502848 0.0025649007 -344.88091 0 212900 -344.88091 -344.88091 2.0194987e-05 2.0098548e-05 2.2283154e-05 1.8203258e-05 -344.88091 0 213000 -344.88091 -344.88091 -1.0793101e-07 -7.1970119e-08 -2.9683251e-07 4.5009597e-08 -344.88091 0 213100 -344.88091 -344.88091 -4.3394667e-09 7.5892696e-09 -3.1845242e-09 -1.7423146e-08 -344.88091 0 213200 -344.88091 -344.88091 -4.4715309e-09 -3.2903896e-09 -6.598915e-09 -3.5252881e-09 -344.88091 0 213233 -344.88091 -344.88091 1.0651188e-09 1.5136088e-09 8.548365e-10 8.2691115e-10 -344.88091 0 Loop time of 3.82482 on 1 procs for 1067 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -344.879463225 -344.88091209 -344.88091209 Force two-norm initial, final = 0.903789 3.11112e-12 Force max component initial, final = 0.569596 1.85577e-12 Final line search alpha, max atom move = 1 1.85577e-12 Iterations, force evaluations = 1067 2134 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.4733 | 3.4733 | 3.4733 | 0.0 | 90.81 Neigh | 0.080856 | 0.080856 | 0.080856 | 0.0 | 2.11 Comm | 0.069972 | 0.069972 | 0.069972 | 0.0 | 1.83 Output | 0.00036621 | 0.00036621 | 0.00036621 | 0.0 | 0.01 Modify | 0.0020406 | 0.0020406 | 0.0020406 | 0.0 | 0.05 Other | | 0.1983 | | | 5.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5878 ave 5878 max 5878 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35878 ave 35878 max 35878 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35878 Ave neighs/atom = 309.293 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 : 213233 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 213233 -344.93199 -344.93199 -83.500965 462.06059 -368.7358 -343.82769 -344.93199 0 213300 -344.93291 -344.93291 -17.411298 -1.7046119 -44.265797 -6.2634859 -344.93291 0 213400 -344.93294 -344.93294 -0.62682188 -0.075981316 -2.0203775 0.21589321 -344.93294 0 213500 -344.93294 -344.93294 -0.087108631 2.0044455 0.77204532 -3.0378167 -344.93294 0 213600 -344.93295 -344.93295 0.014450335 0.06821467 0.023193445 -0.048057112 -344.93295 0 213700 -344.93295 -344.93295 0.0099687165 -0.038013321 0.1857308 -0.11781133 -344.93295 0 213800 -344.93295 -344.93295 -0.020978548 -0.033215512 -0.0086873639 -0.021032769 -344.93295 0 213900 -344.93295 -344.93295 -0.0064693732 -0.011518571 -0.0057219249 -0.0021676236 -344.93295 0 214000 -344.93295 -344.93295 6.0762289e-06 6.1657454e-06 6.0181636e-06 6.0447778e-06 -344.93295 0 214100 -344.93295 -344.93295 8.448386e-09 1.4632974e-08 4.0484604e-09 6.6637236e-09 -344.93295 0 214200 -344.93295 -344.93295 -1.3941274e-09 6.0690677e-11 -3.0639715e-09 -1.1791015e-09 -344.93295 0 214203 -344.93295 -344.93295 2.0491353e-09 4.1024117e-09 1.1594643e-09 8.8553001e-10 -344.93295 0 Loop time of 3.49751 on 1 procs for 970 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -344.931987073 -344.932945212 -344.932945212 Force two-norm initial, final = 0.84807 7.72859e-12 Force max component initial, final = 0.566702 5.02929e-12 Final line search alpha, max atom move = 1 5.02929e-12 Iterations, force evaluations = 970 1940 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.1504 | 3.1504 | 3.1504 | 0.0 | 90.08 Neigh | 0.09984 | 0.09984 | 0.09984 | 0.0 | 2.85 Comm | 0.065058 | 0.065058 | 0.065058 | 0.0 | 1.86 Output | 0.00027847 | 0.00027847 | 0.00027847 | 0.0 | 0.01 Modify | 0.001832 | 0.001832 | 0.001832 | 0.0 | 0.05 Other | | 0.1801 | | | 5.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5878 ave 5878 max 5878 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35870 ave 35870 max 35870 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35870 Ave neighs/atom = 309.224 Neighbor list builds = 87 Dangerous builds = 51 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 214203 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 214203 -344.95838 -344.95838 -36.502943 441.22602 -379.26611 -171.46874 -344.95838 0 214300 -344.95876 -344.95876 -0.43896028 4.1723736 -5.2313863 -0.25786816 -344.95876 0 214400 -344.95876 -344.95876 -1.4673011 -1.0647358 -0.38479219 -2.9523754 -344.95876 0 214500 -344.95876 -344.95876 0.087845276 0.10943725 0.079132759 0.074965819 -344.95876 0 214600 -344.95876 -344.95876 0.016421722 0.015033212 0.012457145 0.02177481 -344.95876 0 214700 -344.95876 -344.95876 0.0036052534 0.0021762338 0.0051238251 0.0035157013 -344.95876 0 214737 -344.95876 -344.95876 -0.00014971765 0.00047676756 -0.0034989498 0.0025730293 -344.95876 0 Loop time of 1.92995 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 = -344.958379412 -344.958757601 -344.958757601 Force two-norm initial, final = 0.746795 5.39466e-06 Force max component initial, final = 0.541103 4.29203e-06 Final line search alpha, max atom move = 1 4.29203e-06 Iterations, force evaluations = 534 1068 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7386 | 1.7386 | 1.7386 | 0.0 | 90.08 Neigh | 0.055171 | 0.055171 | 0.055171 | 0.0 | 2.86 Comm | 0.035843 | 0.035843 | 0.035843 | 0.0 | 1.86 Output | 0.0001483 | 0.0001483 | 0.0001483 | 0.0 | 0.01 Modify | 0.0010252 | 0.0010252 | 0.0010252 | 0.0 | 0.05 Other | | 0.09917 | | | 5.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5869 ave 5869 max 5869 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35870 ave 35870 max 35870 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35870 Ave neighs/atom = 309.224 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 : 214737 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 214737 -344.949 -344.949 12.709639 358.06403 -377.35064 57.415532 -344.949 0 214800 -344.94917 -344.94917 -0.62379687 2.0196466 -5.1130932 1.222056 -344.94917 0 214900 -344.94918 -344.94918 0.25259074 -0.082844286 -0.31021213 1.1508286 -344.94918 0 215000 -344.94918 -344.94918 -0.68161563 -1.0905565 -0.14676068 -0.80752975 -344.94918 0 215100 -344.94918 -344.94918 -0.067702819 -0.081096521 -0.08477188 -0.037240055 -344.94918 0 215200 -344.94918 -344.94918 0.020174532 0.018778657 -0.0051240197 0.046868958 -344.94918 0 215300 -344.94918 -344.94918 0.0038565499 -0.019547812 -0.0040117591 0.035129221 -344.94918 0 215400 -344.94918 -344.94918 -0.01555628 -0.030253271 -0.025944276 0.009528709 -344.94918 0 215420 -344.94918 -344.94918 -0.0053779024 0.0030620146 0.0032187535 -0.022414475 -344.94918 0 Loop time of 2.4231 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 = -344.948999576 -344.94917697 -344.94917697 Force two-norm initial, final = 0.64272 3.13733e-05 Force max component initial, final = 0.462751 2.74868e-05 Final line search alpha, max atom move = 1 2.74868e-05 Iterations, force evaluations = 683 1366 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2244 | 2.2244 | 2.2244 | 0.0 | 91.80 Neigh | 0.027505 | 0.027505 | 0.027505 | 0.0 | 1.14 Comm | 0.043108 | 0.043108 | 0.043108 | 0.0 | 1.78 Output | 0.00020885 | 0.00020885 | 0.00020885 | 0.0 | 0.01 Modify | 0.0012727 | 0.0012727 | 0.0012727 | 0.0 | 0.05 Other | | 0.1266 | | | 5.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5878 ave 5878 max 5878 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35862 ave 35862 max 35862 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35862 Ave neighs/atom = 309.155 Neighbor list builds = 24 Dangerous builds = 12 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 215420 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 215420 -344.89786 -344.89786 71.840167 250.33217 -361.72305 326.91138 -344.89786 0 215500 -344.89869 -344.89869 -3.6336644 -0.43062276 -2.0239043 -8.4464663 -344.89869 0 215600 -344.8987 -344.8987 -1.1132918 -1.2079953 -0.91629937 -1.2155808 -344.8987 0 215700 -344.8987 -344.8987 -0.25557987 -0.28084769 -0.23436893 -0.25152301 -344.8987 0 215800 -344.8987 -344.8987 -0.029501721 -0.019178086 0.029630593 -0.098957669 -344.8987 0 215900 -344.8987 -344.8987 -0.00019982107 -0.00021282032 -5.7082418e-05 -0.00032956048 -344.8987 0 215922 -344.8987 -344.8987 -4.3831315e-05 -6.6542731e-06 0.00037097715 -0.00049581682 -344.8987 0 Loop time of 1.83877 on 1 procs for 502 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -344.897862005 -344.898704699 -344.898704699 Force two-norm initial, final = 0.683737 8.60958e-07 Force max component initial, final = 0.443592 6.07988e-07 Final line search alpha, max atom move = 1 6.07988e-07 Iterations, force evaluations = 502 1004 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6356 | 1.6356 | 1.6356 | 0.0 | 88.95 Neigh | 0.073524 | 0.073524 | 0.073524 | 0.0 | 4.00 Comm | 0.035192 | 0.035192 | 0.035192 | 0.0 | 1.91 Output | 0.00015903 | 0.00015903 | 0.00015903 | 0.0 | 0.01 Modify | 0.00096369 | 0.00096369 | 0.00096369 | 0.0 | 0.05 Other | | 0.09336 | | | 5.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5879 ave 5879 max 5879 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35862 ave 35862 max 35862 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35862 Ave neighs/atom = 309.155 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 : 215922 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 215922 -344.80465 -344.80465 139.2318 126.63995 -325.79298 616.84843 -344.80465 0 216000 -344.80713 -344.80713 -15.753082 -43.344694 0.13315656 -4.0477085 -344.80713 0 216100 -344.80717 -344.80717 1.274436 -2.0069651 3.1072992 2.7229738 -344.80717 0 216200 -344.80717 -344.80717 -0.086024434 0.12189503 2.7565411 -3.1365094 -344.80717 0 216300 -344.80717 -344.80717 -0.095338591 0.022534371 -0.17819896 -0.13035118 -344.80717 0 216400 -344.80717 -344.80717 0.016474752 0.016956305 -0.015308606 0.047776559 -344.80717 0 216500 -344.80717 -344.80717 -0.0014126797 -0.0019606833 -0.00093497085 -0.0013423849 -344.80717 0 216600 -344.80717 -344.80717 4.5402297e-06 1.4155413e-05 5.1006693e-06 -5.635393e-06 -344.80717 0 216700 -344.80717 -344.80717 -9.9937071e-09 -4.9521359e-08 -2.2960564e-08 4.2500801e-08 -344.80717 0 216733 -344.80717 -344.80717 2.8500052e-10 1.1875555e-08 -3.678307e-08 2.5762516e-08 -344.80717 0 Loop time of 2.96154 on 1 procs for 811 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -344.804649977 -344.807172888 -344.807172888 Force two-norm initial, final = 0.899144 5.71254e-11 Force max component initial, final = 0.75652 4.51268e-11 Final line search alpha, max atom move = 1 4.51268e-11 Iterations, force evaluations = 811 1622 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.6455 | 2.6455 | 2.6455 | 0.0 | 89.33 Neigh | 0.10697 | 0.10697 | 0.10697 | 0.0 | 3.61 Comm | 0.05629 | 0.05629 | 0.05629 | 0.0 | 1.90 Output | 0.00026393 | 0.00026393 | 0.00026393 | 0.0 | 0.01 Modify | 0.0015275 | 0.0015275 | 0.0015275 | 0.0 | 0.05 Other | | 0.151 | | | 5.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5880 ave 5880 max 5880 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35866 ave 35866 max 35866 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35866 Ave neighs/atom = 309.19 Neighbor list builds = 93 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 : 216733 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 216733 -344.67491 -344.67491 212.57196 0.42139579 -264.66095 901.95544 -344.67491 0 216800 -344.67974 -344.67974 21.700543 57.169416 7.704854 0.22735713 -344.67974 0 216900 -344.67989 -344.67989 0.60992105 -0.059074344 -1.7062052 3.5950427 -344.67989 0 217000 -344.67989 -344.67989 1.0967758 1.9851027 1.5565442 -0.25131947 -344.67989 0 217100 -344.67989 -344.67989 1.1580157 1.0576661 0.78032266 1.6360583 -344.67989 0 217200 -344.67989 -344.67989 0.5666332 1.3098208 0.29815856 0.091920261 -344.67989 0 217300 -344.67989 -344.67989 0.06777837 0.11057784 0.082546559 0.010210707 -344.67989 0 217400 -344.67989 -344.67989 -0.073026776 -0.0988219 0.057233211 -0.17749164 -344.67989 0 217500 -344.67989 -344.67989 0.017259703 0.00031655791 0.0044773404 0.046985212 -344.67989 0 217593 -344.67989 -344.67989 -3.4539258e-06 -3.9571015e-06 -3.8924906e-06 -2.5121853e-06 -344.67989 0 Loop time of 3.11587 on 1 procs for 860 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -344.674910799 -344.679892441 -344.679892441 Force two-norm initial, final = 1.1978 1.44325e-08 Force max component initial, final = 1.10634 4.85515e-09 Final line search alpha, max atom move = 1 4.85515e-09 Iterations, force evaluations = 860 1720 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.8066 | 2.8066 | 2.8066 | 0.0 | 90.08 Neigh | 0.089625 | 0.089625 | 0.089625 | 0.0 | 2.88 Comm | 0.057836 | 0.057836 | 0.057836 | 0.0 | 1.86 Output | 0.00025868 | 0.00025868 | 0.00025868 | 0.0 | 0.01 Modify | 0.0016286 | 0.0016286 | 0.0016286 | 0.0 | 0.05 Other | | 0.1599 | | | 5.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5881 ave 5881 max 5881 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35886 ave 35886 max 35886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35886 Ave neighs/atom = 309.362 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 : 217593 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 217593 -344.51847 -344.51847 270.32152 -102.81593 -220.44286 1134.2233 -344.51847 0 217600 -344.52361 -344.52361 -102.26052 369.87558 -527.57753 -149.07962 -344.52361 0 217700 -344.52589 -344.52589 -1.8754738 -5.1959068 -0.54380202 0.11328752 -344.52589 0 217800 -344.52591 -344.52591 0.47718463 -0.3325074 0.90067183 0.86338946 -344.52591 0 217900 -344.52592 -344.52592 -0.36912878 -0.61906005 -0.44775359 -0.040572712 -344.52592 0 218000 -344.52592 -344.52592 -0.24102038 -0.13341462 -0.093126017 -0.49652049 -344.52592 0 218100 -344.52592 -344.52592 0.030849465 -0.018482462 0.30218285 -0.19115199 -344.52592 0 218200 -344.52592 -344.52592 -0.014930862 -0.10121007 -0.032746091 0.089163573 -344.52592 0 218300 -344.52592 -344.52592 0.012268711 0.00087680772 0.03924646 -0.0033171356 -344.52592 0 218400 -344.52592 -344.52592 0.003949592 0.01832281 0.0033419147 -0.0098159487 -344.52592 0 218500 -344.52592 -344.52592 -0.00016305858 -0.0009437735 0.00029564369 0.00015895407 -344.52592 0 218518 -344.52592 -344.52592 2.3116241e-06 -1.7536917e-05 1.1938484e-05 1.2533305e-05 -344.52592 0 Loop time of 3.33929 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 = -344.518465607 -344.525915871 -344.525915871 Force two-norm initial, final = 1.47815 3.793e-08 Force max component initial, final = 1.39154 2.15246e-08 Final line search alpha, max atom move = 1 2.15246e-08 Iterations, force evaluations = 925 1850 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.0184 | 3.0184 | 3.0184 | 0.0 | 90.39 Neigh | 0.085269 | 0.085269 | 0.085269 | 0.0 | 2.55 Comm | 0.061579 | 0.061579 | 0.061579 | 0.0 | 1.84 Output | 0.00030088 | 0.00030088 | 0.00030088 | 0.0 | 0.01 Modify | 0.0017698 | 0.0017698 | 0.0017698 | 0.0 | 0.05 Other | | 0.1719 | | | 5.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5890 ave 5890 max 5890 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35858 ave 35858 max 35858 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35858 Ave neighs/atom = 309.121 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 : 218518 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 218518 -344.34689 -344.34689 299.66531 -198.94842 -163.31041 1261.2548 -344.34689 0 218600 -344.35592 -344.35592 -7.1835061 12.126827 -17.862379 -15.814966 -344.35592 0 218700 -344.35601 -344.35601 0.016042292 6.6190037 -3.7402562 -2.8306207 -344.35601 0 218800 -344.35601 -344.35601 -2.4627537 -4.1125136 -4.3438267 1.0680793 -344.35601 0 218900 -344.35602 -344.35602 0.77836028 0.72335537 0.37287223 1.2388532 -344.35602 0 219000 -344.35602 -344.35602 -0.018072941 -0.18950761 -0.34532567 0.48061446 -344.35602 0 219100 -344.35602 -344.35602 0.0050000833 0.026800079 0.0061770844 -0.017976914 -344.35602 0 219200 -344.35602 -344.35602 -0.0053050027 -0.010205949 0.028203967 -0.033913025 -344.35602 0 219300 -344.35602 -344.35602 1.4967276e-07 -5.3234868e-06 8.2645587e-06 -2.4920536e-06 -344.35602 0 219400 -344.35602 -344.35602 1.5858641e-08 4.9498782e-09 1.2459509e-08 3.0166536e-08 -344.35602 0 219500 -344.35602 -344.35602 2.0039043e-08 -4.3175328e-09 4.4757861e-08 1.96768e-08 -344.35602 0 219569 -344.35602 -344.35602 8.6461443e-09 9.9812627e-09 1.6787872e-08 -8.3070208e-10 -344.35602 0 Loop time of 3.8242 on 1 procs for 1051 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -344.346885962 -344.35601625 -344.35601625 Force two-norm initial, final = 1.6414 2.40641e-11 Force max component initial, final = 1.54783 2.06093e-11 Final line search alpha, max atom move = 1 2.06093e-11 Iterations, force evaluations = 1051 2102 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.4266 | 3.4266 | 3.4266 | 0.0 | 89.60 Neigh | 0.12746 | 0.12746 | 0.12746 | 0.0 | 3.33 Comm | 0.072205 | 0.072205 | 0.072205 | 0.0 | 1.89 Output | 0.00030422 | 0.00030422 | 0.00030422 | 0.0 | 0.01 Modify | 0.0020132 | 0.0020132 | 0.0020132 | 0.0 | 0.05 Other | | 0.1956 | | | 5.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5890 ave 5890 max 5890 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35814 ave 35814 max 35814 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35814 Ave neighs/atom = 308.741 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 : 219569 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 219569 -344.17087 -344.17087 310.98669 -269.94323 -121.32104 1324.2244 -344.17087 0 219600 -344.17992 -344.17992 -41.173155 103.38695 -151.14244 -75.763972 -344.17992 0 219700 -344.18061 -344.18061 -17.326797 -16.239816 -20.028677 -15.711898 -344.18061 0 219800 -344.18061 -344.18061 -0.75543953 -0.92692748 0.37308425 -1.7124754 -344.18061 0 219900 -344.18062 -344.18062 -1.1192732 0.72019004 -1.7194118 -2.3585978 -344.18062 0 220000 -344.18062 -344.18062 0.0011664717 -0.014583862 0.038642692 -0.020559415 -344.18062 0 220100 -344.18062 -344.18062 -0.0024939817 -0.0032755573 -0.00097496515 -0.0032314225 -344.18062 0 220200 -344.18062 -344.18062 -0.00031577803 -0.0024230659 0.0016541218 -0.00017839003 -344.18062 0 Loop time of 2.35379 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 = -344.170870664 -344.180616602 -344.180616602 Force two-norm initial, final = 1.72921 3.65051e-06 Force max component initial, final = 1.62565 2.97631e-06 Final line search alpha, max atom move = 1 2.97631e-06 Iterations, force evaluations = 631 1262 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0561 | 2.0561 | 2.0561 | 0.0 | 87.35 Neigh | 0.1315 | 0.1315 | 0.1315 | 0.0 | 5.59 Comm | 0.046927 | 0.046927 | 0.046927 | 0.0 | 1.99 Output | 0.00020623 | 0.00020623 | 0.00020623 | 0.0 | 0.01 Modify | 0.0011849 | 0.0011849 | 0.0011849 | 0.0 | 0.05 Other | | 0.1178 | | | 5.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5890 ave 5890 max 5890 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35786 ave 35786 max 35786 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35786 Ave neighs/atom = 308.5 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 : 220200 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 220200 -343.99928 -343.99928 308.29395 -309.36932 -86.942524 1321.1937 -343.99928 0 220300 -344.00864 -344.00864 -2.9103417 -12.33217 12.664556 -9.0634113 -344.00864 0 220400 -344.00871 -344.00871 -0.94286081 -0.97383005 2.4675052 -4.3222576 -344.00871 0 220500 -344.00871 -344.00871 -1.3534219 -0.94601935 -1.8109484 -1.303298 -344.00871 0 220600 -344.00871 -344.00871 0.023550402 0.29547919 -0.1077927 -0.11703529 -344.00871 0 220673 -344.00871 -344.00871 -0.005020969 -0.0050359574 -0.017628892 0.0076019423 -344.00871 0 Loop time of 1.83667 on 1 procs for 473 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.999279119 -344.008714237 -344.008714237 Force two-norm initial, final = 1.73134 2.59858e-05 Force max component initial, final = 1.6225 2.16559e-05 Final line search alpha, max atom move = 1 2.16559e-05 Iterations, force evaluations = 473 946 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5407 | 1.5407 | 1.5407 | 0.0 | 83.89 Neigh | 0.16643 | 0.16643 | 0.16643 | 0.0 | 9.06 Comm | 0.039693 | 0.039693 | 0.039693 | 0.0 | 2.16 Output | 0.00011992 | 0.00011992 | 0.00011992 | 0.0 | 0.01 Modify | 0.00090599 | 0.00090599 | 0.00090599 | 0.0 | 0.05 Other | | 0.08878 | | | 4.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5890 ave 5890 max 5890 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35786 ave 35786 max 35786 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35786 Ave neighs/atom = 308.5 Neighbor list builds = 144 Dangerous builds = 91 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 220673 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 220673 -343.8392 -343.8392 285.25922 -336.31281 -63.614053 1255.7045 -343.8392 0 220700 -343.84662 -343.84662 28.193169 0.63893551 65.372508 18.568063 -343.84662 0 220800 -343.84752 -343.84752 -20.666988 -21.771594 -20.278995 -19.950375 -343.84752 0 220900 -343.84753 -343.84753 -3.3529127 -8.6857302 -2.2710983 0.89809024 -343.84753 0 221000 -343.84754 -343.84754 -0.37336065 -0.61402382 1.8081878 -2.314246 -343.84754 0 221100 -343.84754 -343.84754 0.18639878 -0.050655305 0.10598371 0.50386794 -343.84754 0 221200 -343.84754 -343.84754 -0.00028567963 -0.032697213 -0.0071866396 0.039026813 -343.84754 0 221300 -343.84754 -343.84754 0.037934407 0.031165891 0.042395265 0.040242067 -343.84754 0 221400 -343.84754 -343.84754 7.1032832e-06 0.0039247423 0.00018998143 -0.0040934139 -343.84754 0 221500 -343.84754 -343.84754 3.256981e-07 2.9386458e-06 4.6787414e-06 -6.6402929e-06 -343.84754 0 221600 -343.84754 -343.84754 -3.8796015e-08 -1.606717e-08 -2.4676413e-08 -7.5644464e-08 -343.84754 0 221618 -343.84754 -343.84754 -2.4944275e-09 -5.8341046e-09 2.6540895e-09 -4.3032673e-09 -343.84754 0 Loop time of 3.54329 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 = -343.839200474 -343.847537791 -343.847537791 Force two-norm initial, final = 1.65566 1.13158e-11 Force max component initial, final = 1.54264 7.1712e-12 Final line search alpha, max atom move = 1 7.1712e-12 Iterations, force evaluations = 945 1890 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.0799 | 3.0799 | 3.0799 | 0.0 | 86.92 Neigh | 0.21325 | 0.21325 | 0.21325 | 0.0 | 6.02 Comm | 0.071467 | 0.071467 | 0.071467 | 0.0 | 2.02 Output | 0.00030804 | 0.00030804 | 0.00030804 | 0.0 | 0.01 Modify | 0.0018444 | 0.0018444 | 0.0018444 | 0.0 | 0.05 Other | | 0.1766 | | | 4.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5890 ave 5890 max 5890 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35802 ave 35802 max 35802 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35802 Ave neighs/atom = 308.638 Neighbor list builds = 185 Dangerous builds = 122 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 221618 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 221618 -343.69576 -343.69576 261.85462 -318.86502 -40.851306 1145.2802 -343.69576 0 221700 -343.7025 -343.7025 1.2603054 7.7489671 -14.372072 10.404022 -343.7025 0 221800 -343.70258 -343.70258 6.0405905 22.128269 -7.5984191 3.591922 -343.70258 0 221900 -343.70258 -343.70258 0.93333563 -0.94490241 2.296326 1.4485833 -343.70258 0 222000 -343.70258 -343.70258 0.017801506 0.060728196 -0.090870213 0.083546534 -343.70258 0 222100 -343.70258 -343.70258 -0.0014050731 0.0042366305 0.0054353608 -0.013887211 -343.70258 0 222200 -343.70258 -343.70258 0.0062165416 0.0035209687 0.001125736 0.01400292 -343.70258 0 222300 -343.70258 -343.70258 -0.00011473423 -0.00018481693 -0.0037190963 0.0035597106 -343.70258 0 222400 -343.70258 -343.70258 -6.1040359e-07 -8.0011721e-08 -4.0274397e-07 -1.3484551e-06 -343.70258 0 222475 -343.70258 -343.70258 -8.9218188e-09 1.9294994e-08 -6.697692e-08 2.091647e-08 -343.70258 0 Loop time of 3.14793 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 = -343.695755043 -343.702580576 -343.702580576 Force two-norm initial, final = 1.51241 9.20955e-11 Force max component initial, final = 1.40747 8.23314e-11 Final line search alpha, max atom move = 1 8.23314e-11 Iterations, force evaluations = 857 1714 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.7929 | 2.7929 | 2.7929 | 0.0 | 88.72 Neigh | 0.1333 | 0.1333 | 0.1333 | 0.0 | 4.23 Comm | 0.060627 | 0.060627 | 0.060627 | 0.0 | 1.93 Output | 0.00022817 | 0.00022817 | 0.00022817 | 0.0 | 0.01 Modify | 0.0016034 | 0.0016034 | 0.0016034 | 0.0 | 0.05 Other | | 0.1593 | | | 5.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5881 ave 5881 max 5881 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35767 ave 35767 max 35767 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35767 Ave neighs/atom = 308.336 Neighbor list builds = 116 Dangerous builds = 71 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 222475 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 222475 -343.57232 -343.57232 226.73307 -291.11703 -27.074153 998.39038 -343.57232 0 222500 -343.57699 -343.57699 53.905375 186.03492 -165.29705 140.97825 -343.57699 0 222600 -343.57748 -343.57748 -1.4464672 -3.0489874 1.9868789 -3.2772932 -343.57748 0 222700 -343.57748 -343.57748 -0.13400239 -1.3280823 4.6282328 -3.7021577 -343.57748 0 222800 -343.57748 -343.57748 -0.31779051 -1.5393003 -0.97758633 1.5635151 -343.57748 0 222900 -343.57748 -343.57748 -1.1903822 -0.79834129 -0.81457932 -1.9582259 -343.57748 0 223000 -343.57748 -343.57748 0.019651716 0.025219334 0.035960737 -0.0022249223 -343.57748 0 223100 -343.57748 -343.57748 -0.019347774 0.014302256 -0.036256025 -0.036089552 -343.57748 0 223200 -343.57748 -343.57748 -0.013652849 0.0075209345 0.0021659351 -0.050645418 -343.57748 0 223300 -343.57748 -343.57748 0.0017889286 0.0026213256 0.0041683029 -0.0014228428 -343.57748 0 223400 -343.57748 -343.57748 0.00070262843 0.00098899132 0.00043016913 0.00068872485 -343.57748 0 223500 -343.57748 -343.57748 5.2307817e-07 -6.2279032e-06 3.6575689e-05 -2.8778552e-05 -343.57748 0 223600 -343.57748 -343.57748 -1.3488872e-08 -2.5735275e-08 -2.4806945e-09 -1.2250648e-08 -343.57748 0 223700 -343.57748 -343.57748 3.8399651e-09 3.3440308e-09 1.1438445e-08 -3.2625807e-09 -343.57748 0 223766 -343.57748 -343.57748 -3.2400184e-10 -8.2725456e-10 -3.3950164e-09 3.2502655e-09 -343.57748 0 Loop time of 4.62372 on 1 procs for 1291 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.572318678 -343.577481022 -343.577481022 Force two-norm initial, final = 1.32199 6.38669e-12 Force max component initial, final = 1.22736 4.17458e-12 Final line search alpha, max atom move = 1 4.17458e-12 Iterations, force evaluations = 1291 2582 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.2028 | 4.2028 | 4.2028 | 0.0 | 90.90 Neigh | 0.09456 | 0.09456 | 0.09456 | 0.0 | 2.05 Comm | 0.083877 | 0.083877 | 0.083877 | 0.0 | 1.81 Output | 0.0003953 | 0.0003953 | 0.0003953 | 0.0 | 0.01 Modify | 0.0024695 | 0.0024695 | 0.0024695 | 0.0 | 0.05 Other | | 0.2396 | | | 5.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5879 ave 5879 max 5879 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35766 ave 35766 max 35766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35766 Ave neighs/atom = 308.328 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 : 223766 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 223766 -343.47089 -343.47089 184.91754 -248.71254 -19.665688 823.13085 -343.47089 0 223800 -343.47415 -343.47415 108.15074 94.922406 116.67861 112.85121 -343.47415 0 223900 -343.4744 -343.4744 5.164659 -0.65146513 2.9811984 13.164244 -343.4744 0 224000 -343.47441 -343.47441 2.1408475 3.91972 4.9179629 -2.4151404 -343.47441 0 224100 -343.47441 -343.47441 -0.49729838 -2.7727856 0.570431 0.71045948 -343.47441 0 224200 -343.47441 -343.47441 0.27477362 0.10224796 0.21784083 0.50423209 -343.47441 0 224300 -343.47441 -343.47441 0.025219121 0.024878596 0.016682286 0.034096481 -343.47441 0 224400 -343.47441 -343.47441 0.014373225 0.00094295467 0.049784093 -0.0076073733 -343.47441 0 224469 -343.47441 -343.47441 -0.0017172453 -0.00025482354 0.0042532456 -0.0091501579 -343.47441 0 Loop time of 2.60153 on 1 procs for 703 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.470891498 -343.474409586 -343.474409586 Force two-norm initial, final = 1.09283 1.60438e-05 Force max component initial, final = 1.01221 1.12514e-05 Final line search alpha, max atom move = 1 1.12514e-05 Iterations, force evaluations = 703 1406 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2912 | 2.2912 | 2.2912 | 0.0 | 88.07 Neigh | 0.12662 | 0.12662 | 0.12662 | 0.0 | 4.87 Comm | 0.051139 | 0.051139 | 0.051139 | 0.0 | 1.97 Output | 0.00021386 | 0.00021386 | 0.00021386 | 0.0 | 0.01 Modify | 0.0013268 | 0.0013268 | 0.0013268 | 0.0 | 0.05 Other | | 0.1311 | | | 5.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5878 ave 5878 max 5878 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35746 ave 35746 max 35746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35746 Ave neighs/atom = 308.155 Neighbor list builds = 110 Dangerous builds = 65 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 224469 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 224469 -343.39298 -343.39298 137.07443 -194.5945 -15.523258 621.34105 -343.39298 0 224500 -343.39489 -343.39489 -66.534372 4.1532301 -99.795893 -103.96045 -343.39489 0 224600 -343.39502 -343.39502 -8.6623826 -11.868616 -8.3300128 -5.7885186 -343.39502 0 224700 -343.39502 -343.39502 0.46779492 1.1178102 -0.0036991785 0.28927376 -343.39502 0 224800 -343.39502 -343.39502 1.5383978 0.72639202 1.8060212 2.0827801 -343.39502 0 224900 -343.39502 -343.39502 -0.15412746 -0.22080188 -0.1010269 -0.14055358 -343.39502 0 225000 -343.39502 -343.39502 -0.21856821 -0.1149094 -0.45738879 -0.083406451 -343.39502 0 225100 -343.39502 -343.39502 0.054158871 0.070186522 -0.014237194 0.10652729 -343.39502 0 225200 -343.39502 -343.39502 -0.00012093022 0.0015073893 6.9660813e-05 -0.0019398408 -343.39502 0 225300 -343.39502 -343.39502 0.0013445159 -0.001391753 0.0022857878 0.003139513 -343.39502 0 225364 -343.39502 -343.39502 -0.00099122415 0.0031005403 0.0036060511 -0.0096802638 -343.39502 0 Loop time of 3.2323 on 1 procs for 895 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.392978157 -343.395024078 -343.395024078 Force two-norm initial, final = 0.828347 1.35527e-05 Force max component initial, final = 0.764261 1.19065e-05 Final line search alpha, max atom move = 1 1.19065e-05 Iterations, force evaluations = 895 1790 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.9142 | 2.9142 | 2.9142 | 0.0 | 90.16 Neigh | 0.089959 | 0.089959 | 0.089959 | 0.0 | 2.78 Comm | 0.059981 | 0.059981 | 0.059981 | 0.0 | 1.86 Output | 0.00028157 | 0.00028157 | 0.00028157 | 0.0 | 0.01 Modify | 0.0017126 | 0.0017126 | 0.0017126 | 0.0 | 0.05 Other | | 0.1662 | | | 5.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5878 ave 5878 max 5878 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35754 ave 35754 max 35754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35754 Ave neighs/atom = 308.224 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 : 225364 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 225364 -343.3393 -343.3393 100.18303 -131.626 -10.23076 442.40585 -343.3393 0 225400 -343.34023 -343.34023 4.3525538 14.615197 17.168015 -18.72555 -343.34023 0 225500 -343.3403 -343.3403 0.69156098 0.30433029 0.12414787 1.6462048 -343.3403 0 225600 -343.3403 -343.3403 3.2211371 1.836644 6.9472644 0.87950305 -343.3403 0 225700 -343.3403 -343.3403 0.059948468 0.20172653 0.016219749 -0.038100876 -343.3403 0 225800 -343.3403 -343.3403 0.024303244 0.039040078 -0.012967489 0.046837144 -343.3403 0 225900 -343.3403 -343.3403 -0.026277777 -0.012058519 -0.03236329 -0.034411522 -343.3403 0 226000 -343.3403 -343.3403 0.005344604 -0.0027764149 0.009318724 0.0094915028 -343.3403 0 Loop time of 2.33318 on 1 procs for 636 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.339300821 -343.340303245 -343.340303245 Force two-norm initial, final = 0.586382 1.75702e-05 Force max component initial, final = 0.544274 1.16767e-05 Final line search alpha, max atom move = 1 1.16767e-05 Iterations, force evaluations = 636 1272 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0715 | 2.0715 | 2.0715 | 0.0 | 88.79 Neigh | 0.09661 | 0.09661 | 0.09661 | 0.0 | 4.14 Comm | 0.045041 | 0.045041 | 0.045041 | 0.0 | 1.93 Output | 0.00019503 | 0.00019503 | 0.00019503 | 0.0 | 0.01 Modify | 0.0012138 | 0.0012138 | 0.0012138 | 0.0 | 0.05 Other | | 0.1186 | | | 5.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5886 ave 5886 max 5886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35770 ave 35770 max 35770 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35770 Ave neighs/atom = 308.362 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 : 226000 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 226000 -343.3104 -343.3104 45.379999 -75.481171 -3.0215164 214.64268 -343.3104 0 226100 -343.31068 -343.31068 1.3499835 10.342043 -5.7713895 -0.52070283 -343.31068 0 226200 -343.31068 -343.31068 -1.5209485 -0.9576005 -2.7485034 -0.85674159 -343.31068 0 226300 -343.31068 -343.31068 -0.22363181 -0.13807184 0.28668137 -0.81950495 -343.31068 0 226400 -343.31068 -343.31068 -0.015482906 -0.010033556 -0.079577781 0.04316262 -343.31068 0 226500 -343.31068 -343.31068 -0.057282346 -0.017002031 -0.073405044 -0.081439964 -343.31068 0 226600 -343.31068 -343.31068 0.006248143 -0.0030808739 0.036895728 -0.015070425 -343.31068 0 226700 -343.31068 -343.31068 0.046923612 0.029888163 0.040464501 0.070418171 -343.31068 0 226800 -343.31068 -343.31068 8.0370128e-05 -8.393527e-06 6.7506935e-05 0.00018199698 -343.31068 0 226804 -343.31068 -343.31068 -0.00031662009 0.00063626705 -0.00022325634 -0.001362871 -343.31068 0 Loop time of 2.8656 on 1 procs for 804 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.310396712 -343.310682579 -343.310682579 Force two-norm initial, final = 0.29104 1.92894e-06 Force max component initial, final = 0.264103 1.6769e-06 Final line search alpha, max atom move = 1 1.6769e-06 Iterations, force evaluations = 804 1608 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.6199 | 2.6199 | 2.6199 | 0.0 | 91.43 Neigh | 0.043808 | 0.043808 | 0.043808 | 0.0 | 1.53 Comm | 0.051089 | 0.051089 | 0.051089 | 0.0 | 1.78 Output | 0.00026083 | 0.00026083 | 0.00026083 | 0.0 | 0.01 Modify | 0.0015159 | 0.0015159 | 0.0015159 | 0.0 | 0.05 Other | | 0.149 | | | 5.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5877 ave 5877 max 5877 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35766 ave 35766 max 35766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35766 Ave neighs/atom = 308.328 Neighbor list builds = 38 Dangerous builds = 20 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 226804 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 226804 -343.3064 -343.3064 13.97269 -6.9000667 0.22225498 48.595881 -343.3064 0 226900 -343.30643 -343.30643 8.7413827 8.304225 3.456351 14.463572 -343.30643 0 227000 -343.30643 -343.30643 0.0099776407 -0.15065643 -0.10664505 0.2872344 -343.30643 0 227100 -343.30643 -343.30643 0.20608331 0.15974188 0.30915476 0.1493533 -343.30643 0 227200 -343.30643 -343.30643 -0.41998715 -0.011661335 -0.46843495 -0.77986516 -343.30643 0 227300 -343.30643 -343.30643 0.036984322 0.10846027 -0.024474691 0.026967392 -343.30643 0 227400 -343.30643 -343.30643 0.045044791 0.081195556 -0.013530869 0.067469686 -343.30643 0 227500 -343.30643 -343.30643 0.018328578 -0.019719287 0.026565479 0.048139542 -343.30643 0 227600 -343.30643 -343.30643 2.8970124e-06 -7.1456685e-05 5.3503859e-05 2.6643864e-05 -343.30643 0 227699 -343.30643 -343.30643 -8.0125328e-07 -1.5194936e-06 -5.6582656e-08 -8.2768354e-07 -343.30643 0 Loop time of 3.15745 on 1 procs for 895 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.306399933 -343.306432528 -343.306432528 Force two-norm initial, final = 0.0648036 2.16328e-09 Force max component initial, final = 0.0597979 1.8698e-09 Final line search alpha, max atom move = 1 1.8698e-09 Iterations, force evaluations = 895 1790 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.9134 | 2.9134 | 2.9134 | 0.0 | 92.27 Neigh | 0.020654 | 0.020654 | 0.020654 | 0.0 | 0.65 Comm | 0.055511 | 0.055511 | 0.055511 | 0.0 | 1.76 Output | 0.00026512 | 0.00026512 | 0.00026512 | 0.0 | 0.01 Modify | 0.0017099 | 0.0017099 | 0.0017099 | 0.0 | 0.05 Other | | 0.1659 | | | 5.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5877 ave 5877 max 5877 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35770 ave 35770 max 35770 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35770 Ave neighs/atom = 308.362 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 : 227699 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 227699 -343.32732 -343.32732 -48.716117 40.53652 -2.0531999 -184.63167 -343.32732 0 227700 -343.32734 -343.32734 27.769795 38.413732 24.564889 20.330765 -343.32734 0 227800 -343.32749 -343.32749 0.37972129 6.2247528 0.28195864 -5.3675475 -343.32749 0 227900 -343.32749 -343.32749 0.4846406 0.92777578 2.4431629 -1.9170168 -343.32749 0 228000 -343.32749 -343.32749 -0.76406885 -0.62125299 -0.98397971 -0.68697386 -343.32749 0 228100 -343.32749 -343.32749 0.0015714252 0.027460784 -0.1060155 0.083268989 -343.32749 0 228200 -343.32749 -343.32749 0.072567935 0.094022003 0.087785117 0.035896684 -343.32749 0 228300 -343.32749 -343.32749 0.0057717419 0.017899633 0.017075973 -0.017660381 -343.32749 0 228400 -343.32749 -343.32749 -0.0038027848 -0.0015611061 0.0084674321 -0.01831468 -343.32749 0 228493 -343.32749 -343.32749 -1.9664399e-06 4.308021e-05 9.4656445e-05 -0.00014363597 -343.32749 0 Loop time of 2.83311 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 = -343.327323401 -343.32749226 -343.32749226 Force two-norm initial, final = 0.239644 2.18832e-07 Force max component initial, final = 0.227196 1.7675e-07 Final line search alpha, max atom move = 1 1.7675e-07 Iterations, force evaluations = 794 1588 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5898 | 2.5898 | 2.5898 | 0.0 | 91.41 Neigh | 0.043566 | 0.043566 | 0.043566 | 0.0 | 1.54 Comm | 0.050725 | 0.050725 | 0.050725 | 0.0 | 1.79 Output | 0.00024199 | 0.00024199 | 0.00024199 | 0.0 | 0.01 Modify | 0.0015049 | 0.0015049 | 0.0015049 | 0.0 | 0.05 Other | | 0.1473 | | | 5.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5877 ave 5877 max 5877 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35762 ave 35762 max 35762 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35762 Ave neighs/atom = 308.293 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 : 228493 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 228493 -343.37285 -343.37285 -82.084005 110.55083 4.3685607 -361.17141 -343.37285 0 228500 -343.37333 -343.37333 25.193645 17.806252 1.6043706 56.170313 -343.37333 0 228600 -343.37355 -343.37355 1.0551685 1.2297764 0.90015455 1.0355747 -343.37355 0 228700 -343.37355 -343.37355 0.60681149 0.94179425 1.7565446 -0.87790441 -343.37355 0 228800 -343.37355 -343.37355 -0.033280508 -0.019646848 -0.040574353 -0.039620322 -343.37355 0 228900 -343.37355 -343.37355 -0.00033617448 0.001310001 -0.0053257505 0.0030072261 -343.37355 0 228929 -343.37355 -343.37355 0.0014658491 0.0016034731 0.001474031 0.0013200431 -343.37355 0 Loop time of 1.60447 on 1 procs for 436 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.372850044 -343.373550269 -343.373550269 Force two-norm initial, final = 0.479828 3.18025e-06 Force max component initial, final = 0.444405 1.97268e-06 Final line search alpha, max atom move = 1 1.97268e-06 Iterations, force evaluations = 436 872 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4229 | 1.4229 | 1.4229 | 0.0 | 88.68 Neigh | 0.068631 | 0.068631 | 0.068631 | 0.0 | 4.28 Comm | 0.03088 | 0.03088 | 0.03088 | 0.0 | 1.92 Output | 0.00015378 | 0.00015378 | 0.00015378 | 0.0 | 0.01 Modify | 0.00082135 | 0.00082135 | 0.00082135 | 0.0 | 0.05 Other | | 0.08111 | | | 5.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5869 ave 5869 max 5869 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35754 ave 35754 max 35754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35754 Ave neighs/atom = 308.224 Neighbor list builds = 60 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 228929 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 228929 -343.4426 -343.4426 -122.26543 160.42871 7.2192038 -534.4442 -343.4426 0 229000 -343.44416 -343.44416 -24.643596 -22.800336 -22.506349 -28.624101 -343.44416 0 229100 -343.44421 -343.44421 3.3356649 -0.94743065 7.8874428 3.0669824 -343.44421 0 229200 -343.44421 -343.44421 -0.86928324 -1.6481829 -0.55438407 -0.40528272 -343.44421 0 229300 -343.44421 -343.44421 -0.089923116 -0.081505958 -0.021779673 -0.16648372 -343.44421 0 229400 -343.44421 -343.44421 -0.14022356 -0.11085326 -0.19428096 -0.11553647 -343.44421 0 229500 -343.44421 -343.44421 -0.050523698 -0.040048117 0.012736865 -0.12425984 -343.44421 0 229600 -343.44421 -343.44421 -0.0043758303 -0.0044656491 0.0019063153 -0.010568157 -343.44421 0 229700 -343.44421 -343.44421 0.0030688403 0.005061785 0.0019026953 0.0022420405 -343.44421 0 229800 -343.44421 -343.44421 7.6763154e-08 -2.0988759e-07 3.3276872e-07 1.0740834e-07 -343.44421 0 229879 -343.44421 -343.44421 -8.3014521e-09 -3.2816418e-09 -3.5878903e-08 1.4256189e-08 -343.44421 0 Loop time of 3.43863 on 1 procs for 950 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.442600586 -343.444208873 -343.444208873 Force two-norm initial, final = 0.709798 6.34478e-11 Force max component initial, final = 0.657534 4.41363e-11 Final line search alpha, max atom move = 1 4.41363e-11 Iterations, force evaluations = 950 1900 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.0937 | 3.0937 | 3.0937 | 0.0 | 89.97 Neigh | 0.10249 | 0.10249 | 0.10249 | 0.0 | 2.98 Comm | 0.064029 | 0.064029 | 0.064029 | 0.0 | 1.86 Output | 0.00029993 | 0.00029993 | 0.00029993 | 0.0 | 0.01 Modify | 0.0018051 | 0.0018051 | 0.0018051 | 0.0 | 0.05 Other | | 0.1764 | | | 5.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5871 ave 5871 max 5871 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35739 ave 35739 max 35739 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35739 Ave neighs/atom = 308.095 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 : 229879 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 229879 -343.53612 -343.53612 -160.66115 219.81348 11.265831 -713.06278 -343.53612 0 229900 -343.5386 -343.5386 107.78638 104.87414 112.81822 105.66678 -343.5386 0 230000 -343.53893 -343.53893 1.7618155 -0.13631908 0.71614891 4.7056166 -343.53893 0 230100 -343.53894 -343.53894 -1.2461049 -0.20830354 -1.4454809 -2.0845302 -343.53894 0 230200 -343.53894 -343.53894 0.37688546 0.48992925 -0.56127876 1.2020059 -343.53894 0 230300 -343.53894 -343.53894 0.11782998 -0.045333577 -0.097099091 0.4959226 -343.53894 0 230400 -343.53894 -343.53894 0.041338582 0.02582034 0.0092087546 0.088986652 -343.53894 0 230500 -343.53894 -343.53894 0.057442887 0.034846264 0.012009138 0.12547326 -343.53894 0 230600 -343.53894 -343.53894 0.00056890843 0.032271752 0.023587409 -0.054152436 -343.53894 0 230700 -343.53894 -343.53894 0.018213031 -0.043619147 0.010696306 0.087561932 -343.53894 0 230730 -343.53894 -343.53894 0.00011616995 -0.0010367773 -0.0003961695 0.0017814566 -343.53894 0 Loop time of 3.10663 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 = -343.53611507 -343.538937837 -343.538937837 Force two-norm initial, final = 0.948296 6.99259e-06 Force max component initial, final = 0.877136 2.19148e-06 Final line search alpha, max atom move = 1 2.19148e-06 Iterations, force evaluations = 851 1702 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.7742 | 2.7742 | 2.7742 | 0.0 | 89.30 Neigh | 0.11384 | 0.11384 | 0.11384 | 0.0 | 3.66 Comm | 0.058706 | 0.058706 | 0.058706 | 0.0 | 1.89 Output | 0.00026298 | 0.00026298 | 0.00026298 | 0.0 | 0.01 Modify | 0.0015943 | 0.0015943 | 0.0015943 | 0.0 | 0.05 Other | | 0.158 | | | 5.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5872 ave 5872 max 5872 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35748 ave 35748 max 35748 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35748 Ave neighs/atom = 308.172 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 : 230730 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 230730 -343.65213 -343.65213 -199.75337 257.98655 18.684092 -875.93076 -343.65213 0 230800 -343.65632 -343.65632 9.6247165 23.155249 6.3165336 -0.59763313 -343.65632 0 230900 -343.65644 -343.65644 0.17087764 -0.19080819 -0.27902934 0.98247046 -343.65644 0 231000 -343.65644 -343.65644 -1.0555107 -0.24213558 0.081220206 -3.0056168 -343.65644 0 231100 -343.65644 -343.65644 0.13387039 -0.088662584 0.22012514 0.2701486 -343.65644 0 231200 -343.65644 -343.65644 0.29794768 0.02029324 0.40050564 0.47304417 -343.65644 0 231300 -343.65644 -343.65644 -0.049959009 -0.02349954 -0.13489882 0.0085213298 -343.65644 0 231400 -343.65644 -343.65644 -0.055776238 0.05060189 0.013979882 -0.23191048 -343.65644 0 231500 -343.65644 -343.65644 -0.0031792671 -0.0024774995 -0.0002026723 -0.0068576294 -343.65644 0 231600 -343.65644 -343.65644 -8.4408967e-06 0.00010450823 -0.00016205042 3.2219497e-05 -343.65644 0 231700 -343.65644 -343.65644 -6.2872725e-07 6.1163389e-06 9.4674278e-06 -1.7469948e-05 -343.65644 0 231800 -343.65644 -343.65644 -3.8800481e-08 7.1378115e-08 -2.2079881e-07 3.3019249e-08 -343.65644 0 231900 -343.65644 -343.65644 1.5985478e-09 -4.3024741e-10 2.1967145e-09 3.0291764e-09 -343.65644 0 231952 -343.65644 -343.65644 -3.7918032e-09 -3.4003352e-09 -6.1612974e-09 -1.813777e-09 -343.65644 0 Loop time of 4.4244 on 1 procs for 1222 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.652129201 -343.656439774 -343.656439774 Force two-norm initial, final = 1.16062 9.27885e-12 Force max component initial, final = 1.07724 7.57567e-12 Final line search alpha, max atom move = 1 7.57567e-12 Iterations, force evaluations = 1222 2444 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.9777 | 3.9777 | 3.9777 | 0.0 | 89.90 Neigh | 0.13449 | 0.13449 | 0.13449 | 0.0 | 3.04 Comm | 0.082586 | 0.082586 | 0.082586 | 0.0 | 1.87 Output | 0.00037909 | 0.00037909 | 0.00037909 | 0.0 | 0.01 Modify | 0.0023174 | 0.0023174 | 0.0023174 | 0.0 | 0.05 Other | | 0.2269 | | | 5.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5881 ave 5881 max 5881 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35768 ave 35768 max 35768 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35768 Ave neighs/atom = 308.345 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 : 231952 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 231952 -343.78888 -343.78888 -223.79746 294.20101 36.513008 -1002.1064 -343.78888 0 232000 -343.79435 -343.79435 -58.053092 -72.836153 -7.8916344 -93.431488 -343.79435 0 232100 -343.79468 -343.79468 1.4574203 -5.2413321 10.918701 -1.3051081 -343.79468 0 232200 -343.79469 -343.79469 -0.36817175 -3.1743306 1.2219155 0.84789984 -343.79469 0 232300 -343.7947 -343.7947 0.28157094 -0.22530212 0.028466641 1.0415483 -343.7947 0 232400 -343.7947 -343.7947 -0.0034259077 -0.0056295954 -0.0040440074 -0.00060412032 -343.7947 0 232500 -343.7947 -343.7947 -0.002479904 -0.0018853041 -0.0026940808 -0.0028603271 -343.7947 0 232600 -343.7947 -343.7947 -9.0084891e-05 -0.00032170926 0.00028806102 -0.00023660643 -343.7947 0 232655 -343.7947 -343.7947 2.7958526e-05 1.6677411e-05 4.8933227e-05 1.8264939e-05 -343.7947 0 Loop time of 2.59813 on 1 procs for 703 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.788878518 -343.794695376 -343.794695376 Force two-norm initial, final = 1.32882 8.16676e-08 Force max component initial, final = 1.23206 6.0148e-08 Final line search alpha, max atom move = 1 6.0148e-08 Iterations, force evaluations = 703 1406 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.288 | 2.288 | 2.288 | 0.0 | 88.06 Neigh | 0.12676 | 0.12676 | 0.12676 | 0.0 | 4.88 Comm | 0.051035 | 0.051035 | 0.051035 | 0.0 | 1.96 Output | 0.00023866 | 0.00023866 | 0.00023866 | 0.0 | 0.01 Modify | 0.0013192 | 0.0013192 | 0.0013192 | 0.0 | 0.05 Other | | 0.1308 | | | 5.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5873 ave 5873 max 5873 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35811 ave 35811 max 35811 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35811 Ave neighs/atom = 308.716 Neighbor list builds = 111 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 : 232655 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 232655 -343.94331 -343.94331 -256.66569 302.50026 49.872161 -1122.3695 -343.94331 0 232700 -343.95033 -343.95033 24.665212 -70.803229 93.274249 51.524617 -343.95033 0 232800 -343.95065 -343.95065 1.4482186 2.5857869 -0.27634798 2.035217 -343.95065 0 232900 -343.95066 -343.95066 -0.35740384 0.72251074 -1.575742 -0.21898032 -343.95066 0 233000 -343.95067 -343.95067 -1.4214312 -1.8724538 -1.5221792 -0.86966071 -343.95067 0 233100 -343.95067 -343.95067 -0.064785214 -0.20246588 -0.12978892 0.13789915 -343.95067 0 233200 -343.95067 -343.95067 0.0088519802 0.012250757 0.094985358 -0.080680174 -343.95067 0 233300 -343.95067 -343.95067 -0.0036048575 0.16832329 -0.064633966 -0.11450389 -343.95067 0 233400 -343.95067 -343.95067 -0.27006612 -0.26529058 -0.32219447 -0.2227133 -343.95067 0 233500 -343.95067 -343.95067 0.00026235403 -0.00036669597 0.00029326712 0.00086049093 -343.95067 0 233563 -343.95067 -343.95067 -3.2600429e-05 -5.4794353e-05 -1.6218191e-05 -2.6788745e-05 -343.95067 0 Loop time of 3.3038 on 1 procs for 908 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.943314368 -343.950665637 -343.950665637 Force two-norm initial, final = 1.47929 1.18775e-07 Force max component initial, final = 1.3795 6.73111e-08 Final line search alpha, max atom move = 1 6.73111e-08 Iterations, force evaluations = 908 1816 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.9535 | 2.9535 | 2.9535 | 0.0 | 89.40 Neigh | 0.11616 | 0.11616 | 0.11616 | 0.0 | 3.52 Comm | 0.062955 | 0.062955 | 0.062955 | 0.0 | 1.91 Output | 0.00028014 | 0.00028014 | 0.00028014 | 0.0 | 0.01 Modify | 0.001718 | 0.001718 | 0.001718 | 0.0 | 0.05 Other | | 0.1692 | | | 5.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5881 ave 5881 max 5881 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35823 ave 35823 max 35823 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35823 Ave neighs/atom = 308.819 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 : 233563 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 233563 -344.11093 -344.11093 -278.40997 286.74612 70.039566 -1192.0156 -344.11093 0 233600 -344.11839 -344.11839 48.906658 29.198154 16.875785 100.64603 -344.11839 0 233700 -344.11942 -344.11942 2.2933703 9.3977187 -5.4285612 2.9109536 -344.11942 0 233800 -344.11945 -344.11945 -0.05268379 0.12970389 0.45214371 -0.73989897 -344.11945 0 233900 -344.11945 -344.11945 -0.15573597 0.22540037 0.21042843 -0.90303671 -344.11945 0 234000 -344.11945 -344.11945 -0.011721011 -0.15413488 -0.089657159 0.20862901 -344.11945 0 234100 -344.11945 -344.11945 -0.005709718 -0.0027543147 -0.0032483335 -0.011126506 -344.11945 0 234200 -344.11945 -344.11945 0.0032463601 0.0030801421 0.0044895408 0.0021693974 -344.11945 0 234300 -344.11945 -344.11945 -0.0033078971 0.0038542875 -0.0097035974 -0.0040743813 -344.11945 0 234379 -344.11945 -344.11945 1.4215869e-05 1.1672208e-05 1.6176859e-05 1.4798539e-05 -344.11945 0 Loop time of 2.98557 on 1 procs for 816 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -344.110933975 -344.119448978 -344.119448978 Force two-norm initial, final = 1.56258 3.05672e-08 Force max component initial, final = 1.4646 1.98702e-08 Final line search alpha, max atom move = 1 1.98702e-08 Iterations, force evaluations = 816 1632 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.6515 | 2.6515 | 2.6515 | 0.0 | 88.81 Neigh | 0.12279 | 0.12279 | 0.12279 | 0.0 | 4.11 Comm | 0.057695 | 0.057695 | 0.057695 | 0.0 | 1.93 Output | 0.00025225 | 0.00025225 | 0.00025225 | 0.0 | 0.01 Modify | 0.0015838 | 0.0015838 | 0.0015838 | 0.0 | 0.05 Other | | 0.1517 | | | 5.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5881 ave 5881 max 5881 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35811 ave 35811 max 35811 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35811 Ave neighs/atom = 308.716 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 : 234379 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 234379 -344.28537 -344.28537 -284.85295 259.88593 98.587807 -1213.0326 -344.28537 0 234400 -344.29283 -344.29283 39.817636 201.55105 -61.349118 -20.749023 -344.29283 0 234500 -344.29435 -344.29435 34.859177 -15.056234 79.746469 39.887296 -344.29435 0 234600 -344.29443 -344.29443 -0.6127564 -3.4264611 -0.3137975 1.9019894 -344.29443 0 234700 -344.29444 -344.29444 -0.38233377 -0.6889443 -0.29804051 -0.1600165 -344.29444 0 234800 -344.29444 -344.29444 -0.30713531 -1.0373152 -0.62735701 0.74326628 -344.29444 0 234900 -344.29444 -344.29444 0.10278424 0.47649739 0.25812717 -0.42627185 -344.29444 0 235000 -344.29444 -344.29444 -0.014511348 -0.070115693 -0.059264994 0.085846644 -344.29444 0 235100 -344.29444 -344.29444 0.015981686 0.014544796 0.018519237 0.014881024 -344.29444 0 235200 -344.29444 -344.29444 -0.0029257657 0.00085840479 -0.00021490984 -0.0094207919 -344.29444 0 235300 -344.29444 -344.29444 -0.0003924406 0.00013541223 -0.00030491236 -0.0010078217 -344.29444 0 235400 -344.29444 -344.29444 -2.6950145e-05 -1.4673983e-05 2.7588665e-06 -6.8935318e-05 -344.29444 0 235452 -344.29444 -344.29444 -0.00024933457 -0.0002897858 -0.00018755895 -0.00027065897 -344.29444 0 Loop time of 3.95024 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 = -344.285371559 -344.2944371 -344.2944371 Force two-norm initial, final = 1.58469 5.39253e-07 Force max component initial, final = 1.48988 3.55718e-07 Final line search alpha, max atom move = 1 3.55718e-07 Iterations, force evaluations = 1073 2146 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.4894 | 3.4894 | 3.4894 | 0.0 | 88.33 Neigh | 0.18149 | 0.18149 | 0.18149 | 0.0 | 4.59 Comm | 0.077055 | 0.077055 | 0.077055 | 0.0 | 1.95 Output | 0.00035906 | 0.00035906 | 0.00035906 | 0.0 | 0.01 Modify | 0.0020461 | 0.0020461 | 0.0020461 | 0.0 | 0.05 Other | | 0.1999 | | | 5.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5881 ave 5881 max 5881 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35842 ave 35842 max 35842 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35842 Ave neighs/atom = 308.983 Neighbor list builds = 160 Dangerous builds = 100 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 235452 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 235452 -344.45838 -344.45838 -278.12883 207.90979 134.58212 -1176.8784 -344.45838 0 235500 -344.46681 -344.46681 -85.386342 -127.01064 -36.100836 -93.047545 -344.46681 0 235600 -344.46715 -344.46715 -5.8465952 -10.518405 -10.061611 3.0402312 -344.46715 0 235700 -344.46715 -344.46715 -3.143219 -3.5853732 -2.0438164 -3.8004675 -344.46715 0 235800 -344.46715 -344.46715 -5.3044533 -6.8755051 -6.8059249 -2.2319299 -344.46715 0 235900 -344.46715 -344.46715 -0.00090272408 -0.0030440772 -0.0061890049 0.0065249099 -344.46715 0 236000 -344.46715 -344.46715 -0.00015334515 -0.00025311125 -0.00010607647 -0.00010084774 -344.46715 0 236100 -344.46715 -344.46715 -1.6575152e-05 -1.5439322e-05 -1.3275129e-05 -2.1011005e-05 -344.46715 0 236200 -344.46715 -344.46715 -4.2921147e-08 -3.2595009e-08 -4.4475648e-08 -5.1692783e-08 -344.46715 0 236300 -344.46715 -344.46715 4.2980568e-09 4.9443897e-09 5.8379871e-09 2.1117934e-09 -344.46715 0 236323 -344.46715 -344.46715 -6.4258052e-09 -2.6004281e-08 -1.4325377e-08 2.1052242e-08 -344.46715 0 Loop time of 3.18558 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 = -344.458381049 -344.467151086 -344.467151086 Force two-norm initial, final = 1.53269 4.50545e-11 Force max component initial, final = 1.44496 3.19104e-11 Final line search alpha, max atom move = 1 3.19104e-11 Iterations, force evaluations = 871 1742 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.8334 | 2.8334 | 2.8334 | 0.0 | 88.95 Neigh | 0.12715 | 0.12715 | 0.12715 | 0.0 | 3.99 Comm | 0.06113 | 0.06113 | 0.06113 | 0.0 | 1.92 Output | 0.00029302 | 0.00029302 | 0.00029302 | 0.0 | 0.01 Modify | 0.001663 | 0.001663 | 0.001663 | 0.0 | 0.05 Other | | 0.1619 | | | 5.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5881 ave 5881 max 5881 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35842 ave 35842 max 35842 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35842 Ave neighs/atom = 308.983 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 : 236323 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 236323 -344.62002 -344.62002 -256.59338 122.48635 187.23803 -1079.5045 -344.62002 0 236400 -344.62744 -344.62744 -2.6233048 10.12138 -21.334315 3.3430206 -344.62744 0 236500 -344.62756 -344.62756 0.98459924 0.48357155 0.73884467 1.7313815 -344.62756 0 236600 -344.62756 -344.62756 0.026679749 0.040415571 0.12337486 -0.083751187 -344.62756 0 236700 -344.62756 -344.62756 0.17630917 0.27683768 0.28963775 -0.03754791 -344.62756 0 236800 -344.62756 -344.62756 0.02785446 0.006049207 0.002563278 0.074950896 -344.62756 0 236811 -344.62756 -344.62756 -0.0033750538 -0.013150229 -0.00074229292 0.0037673603 -344.62756 0 Loop time of 1.82867 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 = -344.620020358 -344.627561745 -344.627561745 Force two-norm initial, final = 1.40559 2.32153e-05 Force max component initial, final = 1.32496 1.61329e-05 Final line search alpha, max atom move = 1 1.61329e-05 Iterations, force evaluations = 488 976 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5847 | 1.5847 | 1.5847 | 0.0 | 86.66 Neigh | 0.11501 | 0.11501 | 0.11501 | 0.0 | 6.29 Comm | 0.037072 | 0.037072 | 0.037072 | 0.0 | 2.03 Output | 0.00014901 | 0.00014901 | 0.00014901 | 0.0 | 0.01 Modify | 0.00091314 | 0.00091314 | 0.00091314 | 0.0 | 0.05 Other | | 0.09081 | | | 4.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5879 ave 5879 max 5879 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35874 ave 35874 max 35874 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35874 Ave neighs/atom = 309.259 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 : 236811 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 236811 -344.75922 -344.75922 -225.41071 19.788397 226.22467 -922.2452 -344.75922 0 236900 -344.76461 -344.76461 -40.534234 -17.200065 -15.720504 -88.682132 -344.76461 0 237000 -344.7648 -344.7648 1.3472886 -0.55139006 7.0274153 -2.4341593 -344.7648 0 237100 -344.76481 -344.76481 1.2411767 3.6396304 -0.4626746 0.54657427 -344.76481 0 237200 -344.76481 -344.76481 -0.24574804 0.55404035 -0.31502433 -0.97626014 -344.76481 0 237300 -344.76481 -344.76481 0.44276599 0.87590941 0.81475369 -0.36236512 -344.76481 0 237400 -344.76481 -344.76481 -0.29753297 -0.89295043 -0.27452343 0.27487494 -344.76481 0 237457 -344.76481 -344.76481 0.022273874 0.022656641 0.024169361 0.019995621 -344.76481 0 Loop time of 2.43772 on 1 procs for 646 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -344.759224654 -344.764807207 -344.764807207 Force two-norm initial, final = 1.21026 6.25385e-05 Force max component initial, final = 1.1316 2.96455e-05 Final line search alpha, max atom move = 1 2.96455e-05 Iterations, force evaluations = 646 1292 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1008 | 2.1008 | 2.1008 | 0.0 | 86.18 Neigh | 0.16502 | 0.16502 | 0.16502 | 0.0 | 6.77 Comm | 0.050061 | 0.050061 | 0.050061 | 0.0 | 2.05 Output | 0.00018215 | 0.00018215 | 0.00018215 | 0.0 | 0.01 Modify | 0.0012081 | 0.0012081 | 0.0012081 | 0.0 | 0.05 Other | | 0.1205 | | | 4.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5878 ave 5878 max 5878 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35906 ave 35906 max 35906 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35906 Ave neighs/atom = 309.534 Neighbor list builds = 146 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 : 237457 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 237457 -344.86569 -344.86569 -162.35329 -84.916887 282.42468 -684.56767 -344.86569 0 237500 -344.86874 -344.86874 -6.5172286 -5.1322749 18.740543 -33.159954 -344.86874 0 237600 -344.86889 -344.86889 2.0160707 -3.5631583 2.1368577 7.4745127 -344.86889 0 237700 -344.8689 -344.8689 0.27407984 -0.78857844 0.8235895 0.78722846 -344.8689 0 237800 -344.8689 -344.8689 2.1926616 1.8059926 3.1315611 1.6404311 -344.8689 0 237900 -344.8689 -344.8689 -0.1355844 -0.14123433 -0.17301445 -0.092504419 -344.8689 0 238000 -344.8689 -344.8689 -0.014604661 -0.021416114 -0.011658471 -0.010739398 -344.8689 0 238012 -344.8689 -344.8689 0.0061188613 0.0048568126 0.0086631356 0.0048366357 -344.8689 0 Loop time of 2.06848 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 = -344.865691651 -344.868896921 -344.868896921 Force two-norm initial, final = 0.94749 1.58284e-05 Force max component initial, final = 0.839757 1.06234e-05 Final line search alpha, max atom move = 1 1.06234e-05 Iterations, force evaluations = 555 1110 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.806 | 1.806 | 1.806 | 0.0 | 87.31 Neigh | 0.11636 | 0.11636 | 0.11636 | 0.0 | 5.63 Comm | 0.041529 | 0.041529 | 0.041529 | 0.0 | 2.01 Output | 0.000175 | 0.000175 | 0.000175 | 0.0 | 0.01 Modify | 0.0010753 | 0.0010753 | 0.0010753 | 0.0 | 0.05 Other | | 0.1034 | | | 5.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5886 ave 5886 max 5886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35942 ave 35942 max 35942 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35942 Ave neighs/atom = 309.845 Neighbor list builds = 103 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 : 238012 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 238012 -344.9319 -344.9319 -99.489054 -208.63007 328.09968 -417.93676 -344.9319 0 238100 -344.93317 -344.93317 -4.3276718 -2.15158 -5.607405 -5.2240304 -344.93317 0 238200 -344.93318 -344.93318 1.3488832 -0.0043729426 0.18811808 3.8629044 -344.93318 0 238300 -344.93318 -344.93318 0.21666038 0.81002096 0.7119526 -0.87199241 -344.93318 0 238400 -344.93318 -344.93318 -0.015760826 0.024482167 -0.031290059 -0.040474586 -344.93318 0 238500 -344.93318 -344.93318 0.017077382 0.079967318 -0.053577704 0.024842531 -344.93318 0 238531 -344.93318 -344.93318 -0.0049313279 -0.0022118762 -0.0049570018 -0.0076251059 -344.93318 0 Loop time of 1.8909 on 1 procs for 519 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -344.93189721 -344.93318432 -344.93318432 Force two-norm initial, final = 0.717227 1.29309e-05 Force max component initial, final = 0.51259 9.35295e-06 Final line search alpha, max atom move = 1 9.35295e-06 Iterations, force evaluations = 519 1038 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6891 | 1.6891 | 1.6891 | 0.0 | 89.33 Neigh | 0.068249 | 0.068249 | 0.068249 | 0.0 | 3.61 Comm | 0.035938 | 0.035938 | 0.035938 | 0.0 | 1.90 Output | 0.00014329 | 0.00014329 | 0.00014329 | 0.0 | 0.01 Modify | 0.00098085 | 0.00098085 | 0.00098085 | 0.0 | 0.05 Other | | 0.0965 | | | 5.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5886 ave 5886 max 5886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35994 ave 35994 max 35994 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35994 Ave neighs/atom = 310.293 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 : 238531 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 238531 -344.95572 -344.95572 -37.407594 -328.14641 363.85238 -147.92875 -344.95572 0 238600 -344.95601 -344.95601 2.6712773 6.3221282 8.3865702 -6.6948666 -344.95601 0 238700 -344.95601 -344.95601 -1.4135439 -0.82428144 -1.7561469 -1.6602035 -344.95601 0 238800 -344.95601 -344.95601 1.8110487 2.2398342 1.0199258 2.1733861 -344.95601 0 238900 -344.95601 -344.95601 -0.094653068 0.089326362 0.055816168 -0.42910173 -344.95601 0 239000 -344.95601 -344.95601 -0.31052026 -0.3710618 -0.21421866 -0.34628033 -344.95601 0 239100 -344.95601 -344.95601 0.086264504 0.12853582 -0.0041268548 0.13438455 -344.95601 0 239200 -344.95601 -344.95601 0.0047470907 0.10326 0.018727548 -0.10774627 -344.95601 0 239300 -344.95601 -344.95601 -0.051095935 -0.046039446 -0.084563625 -0.022684734 -344.95601 0 239400 -344.95601 -344.95601 -0.038716138 -0.04845962 -0.020217199 -0.047471596 -344.95601 0 239500 -344.95601 -344.95601 0.0021464846 0.0093655179 0.016996312 -0.019922376 -344.95601 0 239504 -344.95601 -344.95601 -0.0052900891 -0.0058679811 -0.008914795 -0.0010874913 -344.95601 0 Loop time of 3.46565 on 1 procs for 973 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -344.955724736 -344.95601295 -344.95601295 Force two-norm initial, final = 0.630599 1.54246e-05 Force max component initial, final = 0.446211 1.09293e-05 Final line search alpha, max atom move = 1 1.09293e-05 Iterations, force evaluations = 973 1946 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.1657 | 3.1657 | 3.1657 | 0.0 | 91.35 Neigh | 0.054778 | 0.054778 | 0.054778 | 0.0 | 1.58 Comm | 0.062422 | 0.062422 | 0.062422 | 0.0 | 1.80 Output | 0.00031114 | 0.00031114 | 0.00031114 | 0.0 | 0.01 Modify | 0.0018482 | 0.0018482 | 0.0018482 | 0.0 | 0.05 Other | | 0.1806 | | | 5.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5886 ave 5886 max 5886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 36042 ave 36042 max 36042 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 36042 Ave neighs/atom = 310.707 Neighbor list builds = 48 Dangerous builds = 25 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 239504 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 239504 -344.94126 -344.94126 16.859941 -426.8249 381.0441 96.360622 -344.94126 0 239600 -344.94149 -344.94149 -0.074801179 -7.9070771 3.4347103 4.2479632 -344.94149 0 239700 -344.9415 -344.9415 -0.16705382 -0.044596235 1.6708408 -2.1274061 -344.9415 0 239800 -344.9415 -344.9415 -0.28957206 -0.22679991 -0.5154955 -0.12642077 -344.9415 0 239900 -344.9415 -344.9415 -0.012735048 -0.0040346986 -0.025032794 -0.0091376518 -344.9415 0 240000 -344.9415 -344.9415 -0.0012088017 -0.0015095854 -0.0011187995 -0.00099802027 -344.9415 0 240100 -344.9415 -344.9415 -1.8868478e-05 -1.5120416e-05 -1.7190829e-05 -2.429419e-05 -344.9415 0 240200 -344.9415 -344.9415 -2.1896382e-07 -2.693681e-07 -2.423832e-07 -1.4514015e-07 -344.9415 0 240300 -344.9415 -344.9415 -1.079319e-08 -7.4691925e-09 3.8586807e-09 -2.8769059e-08 -344.9415 0 240346 -344.9415 -344.9415 -9.2864145e-08 -9.6327332e-08 -5.9312596e-08 -1.2295251e-07 -344.9415 0 Loop time of 2.99047 on 1 procs for 842 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -344.941255291 -344.941496607 -344.941496607 Force two-norm initial, final = 0.712853 2.05396e-10 Force max component initial, final = 0.523418 1.50772e-10 Final line search alpha, max atom move = 1 1.50772e-10 Iterations, force evaluations = 842 1684 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.743 | 2.743 | 2.743 | 0.0 | 91.72 Neigh | 0.036319 | 0.036319 | 0.036319 | 0.0 | 1.21 Comm | 0.053271 | 0.053271 | 0.053271 | 0.0 | 1.78 Output | 0.00024104 | 0.00024104 | 0.00024104 | 0.0 | 0.01 Modify | 0.0016043 | 0.0016043 | 0.0016043 | 0.0 | 0.05 Other | | 0.1561 | | | 5.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5886 ave 5886 max 5886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 36046 ave 36046 max 36046 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 36046 Ave neighs/atom = 310.741 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 : 240346 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 240346 -344.88705 -344.88705 89.147271 0.6287794 -95.05004 361.86307 -344.88705 0 240400 -344.88788 -344.88788 -2.7874189 -4.944438 -1.4829138 -1.934905 -344.88788 0 240500 -344.88791 -344.88791 0.98349906 4.5214774 0.98717667 -2.5581569 -344.88791 0 240600 -344.88791 -344.88791 -0.28607335 -0.19646323 -0.079413454 -0.58234338 -344.88791 0 240700 -344.88791 -344.88791 0.0003968815 0.0031142505 -0.0024451491 0.00052154315 -344.88791 0 240800 -344.88791 -344.88791 2.692146e-06 -0.00014494228 0.00018025534 -2.7236622e-05 -344.88791 0 240833 -344.88791 -344.88791 1.5733556e-05 -2.4439141e-05 1.3932342e-05 5.7707466e-05 -344.88791 0 Loop time of 1.78803 on 1 procs for 487 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -344.887049298 -344.887913481 -344.887913481 Force two-norm initial, final = 0.477653 8.02516e-08 Force max component initial, final = 0.443762 7.07623e-08 Final line search alpha, max atom move = 1 7.07623e-08 Iterations, force evaluations = 487 974 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5862 | 1.5862 | 1.5862 | 0.0 | 88.71 Neigh | 0.075256 | 0.075256 | 0.075256 | 0.0 | 4.21 Comm | 0.034617 | 0.034617 | 0.034617 | 0.0 | 1.94 Output | 0.00015211 | 0.00015211 | 0.00015211 | 0.0 | 0.01 Modify | 0.00092578 | 0.00092578 | 0.00092578 | 0.0 | 0.05 Other | | 0.09085 | | | 5.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5886 ave 5886 max 5886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35998 ave 35998 max 35998 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35998 Ave neighs/atom = 310.328 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 : 240833 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 240833 -344.83236 -344.83236 94.42779 -454.12035 349.51984 387.88389 -344.83236 0 240900 -344.83341 -344.83341 27.591009 33.759765 36.274204 12.739057 -344.83341 0 241000 -344.83344 -344.83344 -1.1855576 -1.4537081 1.51434 -3.6173046 -344.83344 0 241100 -344.83344 -344.83344 0.0030897736 0.31912082 -0.0062768622 -0.30357463 -344.83344 0 241200 -344.83344 -344.83344 0.023121732 -0.21952451 -0.0081151193 0.29700482 -344.83344 0 241300 -344.83344 -344.83344 3.1554533e-05 5.8114677e-05 -1.4764566e-05 5.1313489e-05 -344.83344 0 241400 -344.83344 -344.83344 4.7260214e-07 1.5236803e-07 -1.761529e-06 3.0269674e-06 -344.83344 0 241492 -344.83344 -344.83344 -3.1962254e-08 -2.4607729e-08 -1.7496215e-08 -5.3782818e-08 -344.83344 0 Loop time of 2.41928 on 1 procs for 659 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -344.832363859 -344.833444062 -344.833444062 Force two-norm initial, final = 0.859767 8.02708e-11 Force max component initial, final = 0.556949 6.59554e-11 Final line search alpha, max atom move = 1 6.59554e-11 Iterations, force evaluations = 659 1318 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1455 | 2.1455 | 2.1455 | 0.0 | 88.68 Neigh | 0.10238 | 0.10238 | 0.10238 | 0.0 | 4.23 Comm | 0.046905 | 0.046905 | 0.046905 | 0.0 | 1.94 Output | 0.00019336 | 0.00019336 | 0.00019336 | 0.0 | 0.01 Modify | 0.001265 | 0.001265 | 0.001265 | 0.0 | 0.05 Other | | 0.123 | | | 5.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5886 ave 5886 max 5886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35978 ave 35978 max 35978 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35978 Ave neighs/atom = 310.155 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 : 241492 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 241492 -344.76054 -344.76054 112.84716 -475.59626 333.50528 480.63246 -344.76054 0 241500 -344.7617 -344.7617 14.723437 -15.903338 18.172825 41.900823 -344.7617 0 241600 -344.76219 -344.76219 -2.2871932 1.7163166 -7.6788705 -0.89902582 -344.76219 0 241700 -344.76219 -344.76219 -0.0086425075 -0.71402053 -0.31058908 0.99868208 -344.76219 0 241800 -344.76219 -344.76219 0.20011304 0.63439966 0.38092582 -0.41498635 -344.76219 0 241900 -344.76219 -344.76219 -0.16404576 -0.25899916 -0.10499624 -0.12814187 -344.76219 0 242000 -344.76219 -344.76219 0.046439208 -0.033742789 0.032142902 0.14091751 -344.76219 0 242100 -344.76219 -344.76219 0.069323832 0.11675673 0.070540489 0.020674277 -344.76219 0 242200 -344.76219 -344.76219 0.00063580436 0.0063168711 -3.9925327e-06 -0.0044054655 -344.76219 0 242300 -344.76219 -344.76219 0.00093687187 0.00053962934 0.00038572332 0.001885263 -344.76219 0 242400 -344.76219 -344.76219 1.4830422e-07 1.0736566e-08 4.7194111e-08 3.8698199e-07 -344.76219 0 242500 -344.76219 -344.76219 2.4734513e-08 1.0211128e-07 -1.0968461e-07 8.1776877e-08 -344.76219 0 242567 -344.76219 -344.76219 2.4039768e-09 1.238118e-08 -2.9062638e-09 -2.2629858e-09 -344.76219 0 Loop time of 3.84531 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 = -344.760541021 -344.762192895 -344.762192895 Force two-norm initial, final = 0.941853 1.78408e-11 Force max component initial, final = 0.58952 1.5193e-11 Final line search alpha, max atom move = 1 1.5193e-11 Iterations, force evaluations = 1075 2150 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.4998 | 3.4998 | 3.4998 | 0.0 | 91.01 Neigh | 0.07314 | 0.07314 | 0.07314 | 0.0 | 1.90 Comm | 0.069891 | 0.069891 | 0.069891 | 0.0 | 1.82 Output | 0.00037503 | 0.00037503 | 0.00037503 | 0.0 | 0.01 Modify | 0.0020649 | 0.0020649 | 0.0020649 | 0.0 | 0.05 Other | | 0.2001 | | | 5.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5887 ave 5887 max 5887 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35946 ave 35946 max 35946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35946 Ave neighs/atom = 309.879 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 : 242567 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 242567 -344.68244 -344.68244 131.57499 -450.07812 301.99436 542.80873 -344.68244 0 242600 -344.68422 -344.68422 -72.270072 -29.056211 -146.89576 -40.858246 -344.68422 0 242700 -344.68437 -344.68437 1.1526486 4.2418952 0.30972382 -1.0936733 -344.68437 0 242800 -344.68438 -344.68438 -0.72632138 2.696432 0.68575833 -5.5611544 -344.68438 0 242900 -344.68438 -344.68438 1.2010095 1.1755507 0.80276326 1.6247145 -344.68438 0 243000 -344.68438 -344.68438 0.31095809 0.31192053 0.30302625 0.31792749 -344.68438 0 243100 -344.68438 -344.68438 -0.14541864 -0.27390273 0.043313194 -0.20566638 -344.68438 0 243200 -344.68438 -344.68438 -0.028859935 -0.0078119827 -0.064169242 -0.01459858 -344.68438 0 243300 -344.68438 -344.68438 0.0022304049 0.021340084 -0.019854227 0.0052053583 -344.68438 0 243400 -344.68438 -344.68438 0.00014526082 0.00012513228 0.00013799627 0.00017265391 -344.68438 0 243438 -344.68438 -344.68438 -1.9073778e-06 -3.7473835e-06 -2.9237945e-06 9.4904457e-07 -344.68438 0 Loop time of 3.16935 on 1 procs for 871 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -344.682439514 -344.684378415 -344.684378415 Force two-norm initial, final = 0.961154 1.49787e-08 Force max component initial, final = 0.66586 4.59891e-09 Final line search alpha, max atom move = 1 4.59891e-09 Iterations, force evaluations = 871 1742 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.8357 | 2.8357 | 2.8357 | 0.0 | 89.47 Neigh | 0.10958 | 0.10958 | 0.10958 | 0.0 | 3.46 Comm | 0.059997 | 0.059997 | 0.059997 | 0.0 | 1.89 Output | 0.00029755 | 0.00029755 | 0.00029755 | 0.0 | 0.01 Modify | 0.0016649 | 0.0016649 | 0.0016649 | 0.0 | 0.05 Other | | 0.1621 | | | 5.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5887 ave 5887 max 5887 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35918 ave 35918 max 35918 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35918 Ave neighs/atom = 309.638 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 : 243438 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 243438 -344.60711 -344.60711 132.76292 -405.40906 261.79233 541.9055 -344.60711 0 243500 -344.60886 -344.60886 -5.164668 -7.722686 -0.58009028 -7.1912276 -344.60886 0 243600 -344.60893 -344.60893 1.0391005 3.9782732 0.76845467 -1.6294262 -344.60893 0 243700 -344.60893 -344.60893 -0.095865501 -0.14122805 0.18508409 -0.33145254 -344.60893 0 243800 -344.60893 -344.60893 0.024689797 0.04203777 0.0042513714 0.027780251 -344.60893 0 243900 -344.60893 -344.60893 -0.0061202143 -0.022635011 0.00022758836 0.0040467798 -344.60893 0 244000 -344.60893 -344.60893 0.0085426978 0.012434788 0.024660545 -0.011467239 -344.60893 0 244100 -344.60893 -344.60893 -3.8288078e-05 -0.0011181642 -0.00018116571 0.0011844656 -344.60893 0 244200 -344.60893 -344.60893 6.2965885e-08 -3.6000643e-06 3.1274981e-06 6.6146383e-07 -344.60893 0 244300 -344.60893 -344.60893 -3.3453621e-09 -6.7380602e-09 1.647041e-08 -1.9768436e-08 -344.60893 0 244328 -344.60893 -344.60893 -7.0368526e-10 3.6665908e-09 1.6474937e-09 -7.4251403e-09 -344.60893 0 Loop time of 3.20529 on 1 procs for 890 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -344.607107328 -344.608933239 -344.608933239 Force two-norm initial, final = 0.910424 1.69622e-11 Force max component initial, final = 0.664843 9.10868e-12 Final line search alpha, max atom move = 1 9.10868e-12 Iterations, force evaluations = 890 1780 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.8984 | 2.8984 | 2.8984 | 0.0 | 90.43 Neigh | 0.080289 | 0.080289 | 0.080289 | 0.0 | 2.50 Comm | 0.059161 | 0.059161 | 0.059161 | 0.0 | 1.85 Output | 0.00027037 | 0.00027037 | 0.00027037 | 0.0 | 0.01 Modify | 0.0017028 | 0.0017028 | 0.0017028 | 0.0 | 0.05 Other | | 0.1654 | | | 5.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5888 ave 5888 max 5888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35906 ave 35906 max 35906 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35906 Ave neighs/atom = 309.534 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 : 244328 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 244328 -344.54143 -344.54143 121.66659 -335.26964 218.01738 482.25202 -344.54143 0 244400 -344.54282 -344.54282 5.3409279 -5.9743867 -18.281287 40.278458 -344.54282 0 244500 -344.54285 -344.54285 -8.8263746 -9.0662268 -13.499038 -3.913859 -344.54285 0 244600 -344.54285 -344.54285 -2.8227569 -2.4180423 -4.2531171 -1.7971113 -344.54285 0 244700 -344.54285 -344.54285 0.13474963 0.76007586 -0.13712635 -0.21870061 -344.54285 0 244800 -344.54285 -344.54285 0.089472325 0.03014127 -0.059938934 0.29821464 -344.54285 0 244900 -344.54285 -344.54285 -0.0068833115 -0.0090853878 -0.0087201745 -0.0028443724 -344.54285 0 245000 -344.54285 -344.54285 0.00056297758 -0.0017323514 -0.001686271 0.0051075551 -344.54285 0 245100 -344.54285 -344.54285 1.0754063e-08 8.0929888e-08 -9.4096089e-08 4.542839e-08 -344.54285 0 245107 -344.54285 -344.54285 -2.7687338e-08 -1.311568e-07 -2.1129723e-07 2.5939201e-07 -344.54285 0 Loop time of 2.93485 on 1 procs for 779 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -344.541427756 -344.542852015 -344.542852015 Force two-norm initial, final = 0.786742 4.81813e-10 Force max component initial, final = 0.591738 3.18238e-10 Final line search alpha, max atom move = 1 3.18238e-10 Iterations, force evaluations = 779 1558 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5442 | 2.5442 | 2.5442 | 0.0 | 86.69 Neigh | 0.18372 | 0.18372 | 0.18372 | 0.0 | 6.26 Comm | 0.059667 | 0.059667 | 0.059667 | 0.0 | 2.03 Output | 0.00027132 | 0.00027132 | 0.00027132 | 0.0 | 0.01 Modify | 0.0014813 | 0.0014813 | 0.0014813 | 0.0 | 0.05 Other | | 0.1455 | | | 4.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5889 ave 5889 max 5889 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35870 ave 35870 max 35870 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35870 Ave neighs/atom = 309.224 Neighbor list builds = 160 Dangerous builds = 98 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 245107 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 245107 -344.49038 -344.49038 97.050807 -245.58137 167.49493 369.23886 -344.49038 0 245200 -344.49122 -344.49122 -1.6014873 0.8171973 7.0618555 -12.683515 -344.49122 0 245300 -344.49123 -344.49123 0.5990719 1.118999 0.77650253 -0.098285824 -344.49123 0 245400 -344.49123 -344.49123 0.31821139 1.4431638 0.77186232 -1.2603919 -344.49123 0 245500 -344.49123 -344.49123 -0.017385165 -0.56963204 0.13808917 0.37938738 -344.49123 0 245600 -344.49123 -344.49123 0.11122668 0.088552177 0.085583296 0.15954455 -344.49123 0 245700 -344.49123 -344.49123 0.058512851 0.081846531 0.10258122 -0.0088891946 -344.49123 0 245794 -344.49123 -344.49123 0.0050242508 0.016859955 0.011288661 -0.013075864 -344.49123 0 Loop time of 2.55561 on 1 procs for 687 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -344.490384642 -344.491232578 -344.491232578 Force two-norm initial, final = 0.596242 3.85864e-05 Force max component initial, final = 0.453102 2.06945e-05 Final line search alpha, max atom move = 1 2.06945e-05 Iterations, force evaluations = 687 1374 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2446 | 2.2446 | 2.2446 | 0.0 | 87.83 Neigh | 0.13073 | 0.13073 | 0.13073 | 0.0 | 5.12 Comm | 0.050455 | 0.050455 | 0.050455 | 0.0 | 1.97 Output | 0.00018382 | 0.00018382 | 0.00018382 | 0.0 | 0.01 Modify | 0.0013235 | 0.0013235 | 0.0013235 | 0.0 | 0.05 Other | | 0.1283 | | | 5.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5897 ave 5897 max 5897 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35890 ave 35890 max 35890 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35890 Ave neighs/atom = 309.397 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 : 245794 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 245794 -344.45713 -344.45713 53.585959 -170.91631 94.327687 237.3465 -344.45713 0 245800 -344.45737 -344.45737 -6.3047174 -4.4535612 7.0525492 -21.51314 -344.45737 0 245900 -344.45749 -344.45749 3.0958912 5.1471448 -0.89906306 5.0395918 -344.45749 0 246000 -344.45749 -344.45749 2.1905546 2.6853066 1.8971968 1.9891605 -344.45749 0 246100 -344.45749 -344.45749 -0.0011824183 0.46230676 -0.25527281 -0.2105812 -344.45749 0 246200 -344.45749 -344.45749 -0.1173245 -0.095986179 -0.15343845 -0.10254886 -344.45749 0 246277 -344.45749 -344.45749 0.0029635816 0.010378102 -0.034953147 0.03346579 -344.45749 0 Loop time of 1.76237 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 = -344.457130582 -344.457488823 -344.457488823 Force two-norm initial, final = 0.38666 8.61358e-05 Force max component initial, final = 0.291283 4.28965e-05 Final line search alpha, max atom move = 1 4.28965e-05 Iterations, force evaluations = 483 966 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5784 | 1.5784 | 1.5784 | 0.0 | 89.56 Neigh | 0.059749 | 0.059749 | 0.059749 | 0.0 | 3.39 Comm | 0.033188 | 0.033188 | 0.033188 | 0.0 | 1.88 Output | 0.00016093 | 0.00016093 | 0.00016093 | 0.0 | 0.01 Modify | 0.00092888 | 0.00092888 | 0.00092888 | 0.0 | 0.05 Other | | 0.08995 | | | 5.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5889 ave 5889 max 5889 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35854 ave 35854 max 35854 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35854 Ave neighs/atom = 309.086 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 : 246277 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 246277 -344.44358 -344.44358 17.404821 -69.661899 37.140391 84.73597 -344.44358 0 246300 -344.44364 -344.44364 -3.4986735 0.38528434 -5.7459543 -5.1353504 -344.44364 0 246400 -344.44364 -344.44364 -2.8719408 -1.616528 -2.5619374 -4.4373571 -344.44364 0 246500 -344.44364 -344.44364 0.47108966 -0.031957239 1.2463776 0.19884865 -344.44364 0 246600 -344.44364 -344.44364 0.029480519 0.31280424 -0.1141739 -0.11018878 -344.44364 0 246700 -344.44364 -344.44364 -0.026368658 -0.075937646 0.087514542 -0.090682869 -344.44364 0 246800 -344.44364 -344.44364 0.079434122 0.15181162 0.03771928 0.048771462 -344.44364 0 246900 -344.44364 -344.44364 -0.0098422862 0.018302147 -0.054628229 0.0067992233 -344.44364 0 247000 -344.44364 -344.44364 -0.0038929258 0.080946517 -0.058084969 -0.034540325 -344.44364 0 247100 -344.44364 -344.44364 -0.010656894 -0.018968232 -0.0011697127 -0.011832736 -344.44364 0 247198 -344.44364 -344.44364 -0.016583484 -0.0038290675 -0.058091882 0.012170498 -344.44364 0 Loop time of 3.28103 on 1 procs for 921 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -344.443576467 -344.443643311 -344.443643311 Force two-norm initial, final = 0.14695 7.60789e-05 Force max component initial, final = 0.103998 7.12974e-05 Final line search alpha, max atom move = 1 7.12974e-05 Iterations, force evaluations = 921 1842 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.0109 | 3.0109 | 3.0109 | 0.0 | 91.77 Neigh | 0.039015 | 0.039015 | 0.039015 | 0.0 | 1.19 Comm | 0.058135 | 0.058135 | 0.058135 | 0.0 | 1.77 Output | 0.00024748 | 0.00024748 | 0.00024748 | 0.0 | 0.01 Modify | 0.0017145 | 0.0017145 | 0.0017145 | 0.0 | 0.05 Other | | 0.171 | | | 5.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5889 ave 5889 max 5889 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35858 ave 35858 max 35858 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35858 Ave neighs/atom = 309.121 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 : 247198 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 247198 -344.4504 -344.4504 -11.155165 31.903974 -18.289475 -47.079994 -344.4504 0 247200 -344.45041 -344.45041 -11.396594 -21.858451 -9.3747223 -2.9566087 -344.45041 0 247300 -344.45043 -344.45043 0.5818632 0.41041484 1.618692 -0.28351722 -344.45043 0 247400 -344.45043 -344.45043 0.15108136 0.17903868 0.08564335 0.18856206 -344.45043 0 247500 -344.45043 -344.45043 0.56134066 0.49026307 0.75275469 0.44100422 -344.45043 0 247600 -344.45043 -344.45043 -0.049031165 -0.03252119 -0.090823778 -0.023748527 -344.45043 0 247700 -344.45043 -344.45043 -0.012725112 -0.015924832 -0.0061698859 -0.016080619 -344.45043 0 247800 -344.45043 -344.45043 -0.00061981891 0.0013488097 -0.00047721457 -0.0027310519 -344.45043 0 247900 -344.45043 -344.45043 -2.2345227e-05 -7.7880306e-06 -3.3227663e-05 -2.6019988e-05 -344.45043 0 248000 -344.45043 -344.45043 -4.8800799e-09 -1.7246088e-08 1.3475712e-08 -1.0869864e-08 -344.45043 0 248100 -344.45043 -344.45043 -8.5836756e-09 -1.066667e-08 3.5802348e-11 -1.512016e-08 -344.45043 0 248146 -344.45043 -344.45043 -2.8259262e-09 -5.5163647e-09 8.2925587e-10 -3.7906699e-09 -344.45043 0 Loop time of 3.35002 on 1 procs for 948 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -344.450404571 -344.450428521 -344.450428521 Force two-norm initial, final = 0.0765397 1.73091e-11 Force max component initial, final = 0.0577836 6.7703e-12 Final line search alpha, max atom move = 1 6.7703e-12 Iterations, force evaluations = 948 1896 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.1001 | 3.1001 | 3.1001 | 0.0 | 92.54 Neigh | 0.013894 | 0.013894 | 0.013894 | 0.0 | 0.41 Comm | 0.05819 | 0.05819 | 0.05819 | 0.0 | 1.74 Output | 0.00033665 | 0.00033665 | 0.00033665 | 0.0 | 0.01 Modify | 0.0018384 | 0.0018384 | 0.0018384 | 0.0 | 0.05 Other | | 0.1757 | | | 5.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5889 ave 5889 max 5889 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35846 ave 35846 max 35846 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35846 Ave neighs/atom = 309.017 Neighbor list builds = 12 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 248146 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 248146 -344.47732 -344.47732 -49.561355 127.38593 -75.213446 -200.85655 -344.47732 0 248200 -344.47754 -344.47754 -3.0669635 -8.3861519 7.0192164 -7.833955 -344.47754 0 248300 -344.47756 -344.47756 2.6429928 4.7332134 0.17174339 3.0240215 -344.47756 0 248400 -344.47756 -344.47756 -0.3751407 -0.52477577 0.056369084 -0.6570154 -344.47756 0 248500 -344.47756 -344.47756 0.0096909574 0.037914179 -0.017748492 0.0089071855 -344.47756 0 248600 -344.47756 -344.47756 0.013705604 0.075820602 -0.038614956 0.0039111669 -344.47756 0 248700 -344.47756 -344.47756 0.0001822445 -0.0013149401 0.00045073744 0.0014109361 -344.47756 0 248747 -344.47756 -344.47756 -0.0057625555 -0.0012487221 -0.0051907799 -0.010848165 -344.47756 0 Loop time of 2.18856 on 1 procs for 601 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -344.477316761 -344.477555794 -344.477555794 Force two-norm initial, final = 0.31359 1.49626e-05 Force max component initial, final = 0.246518 1.33147e-05 Final line search alpha, max atom move = 1 1.33147e-05 Iterations, force evaluations = 601 1202 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9675 | 1.9675 | 1.9675 | 0.0 | 89.90 Neigh | 0.066803 | 0.066803 | 0.066803 | 0.0 | 3.05 Comm | 0.040956 | 0.040956 | 0.040956 | 0.0 | 1.87 Output | 0.00020289 | 0.00020289 | 0.00020289 | 0.0 | 0.01 Modify | 0.0011487 | 0.0011487 | 0.0011487 | 0.0 | 0.05 Other | | 0.112 | | | 5.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5889 ave 5889 max 5889 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35838 ave 35838 max 35838 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35838 Ave neighs/atom = 308.948 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 : 248747 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 248747 -344.52284 -344.52284 -78.513573 226.98745 -137.51797 -325.0102 -344.52284 0 248800 -344.52348 -344.52348 24.418058 36.036073 28.087809 9.1302927 -344.52348 0 248900 -344.5235 -344.5235 1.4363319 4.3038243 -0.47175672 0.47692829 -344.5235 0 249000 -344.5235 -344.5235 -1.0142048 -1.194373 -0.425088 -1.4231535 -344.5235 0 249100 -344.5235 -344.5235 0.3251617 0.31336499 0.14509574 0.51702438 -344.5235 0 249200 -344.5235 -344.5235 -0.17085822 -0.35904479 0.10327965 -0.25680951 -344.5235 0 249300 -344.5235 -344.5235 0.0078362186 0.0048552656 -0.00096675405 0.019620144 -344.5235 0 249400 -344.5235 -344.5235 0.0028139135 0.0049333927 0.0024124089 0.001095939 -344.5235 0 249500 -344.5235 -344.5235 -2.6458996e-07 1.3700144e-06 -1.8659796e-06 -2.9780468e-07 -344.5235 0 249582 -344.5235 -344.5235 -2.7769063e-08 -5.661172e-08 -6.2352704e-08 3.5657234e-08 -344.5235 0 Loop time of 3.01015 on 1 procs for 835 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -344.522844126 -344.523501253 -344.523501253 Force two-norm initial, final = 0.52709 1.1977e-10 Force max component initial, final = 0.398874 7.65231e-11 Final line search alpha, max atom move = 1 7.65231e-11 Iterations, force evaluations = 835 1670 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.7291 | 2.7291 | 2.7291 | 0.0 | 90.66 Neigh | 0.069383 | 0.069383 | 0.069383 | 0.0 | 2.30 Comm | 0.054978 | 0.054978 | 0.054978 | 0.0 | 1.83 Output | 0.0002389 | 0.0002389 | 0.0002389 | 0.0 | 0.01 Modify | 0.00158 | 0.00158 | 0.00158 | 0.0 | 0.05 Other | | 0.1548 | | | 5.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5880 ave 5880 max 5880 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35858 ave 35858 max 35858 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35858 Ave neighs/atom = 309.121 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 : 249582 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 249582 -344.58419 -344.58419 -108.52527 294.63154 -189.7324 -430.47495 -344.58419 0 249600 -344.58518 -344.58518 55.838342 114.60418 22.867129 30.043714 -344.58518 0 249700 -344.58537 -344.58537 -1.812265 -2.877712 0.9298705 -3.4889535 -344.58537 0 249800 -344.58537 -344.58537 -1.4370499 0.39967322 -5.2274806 0.51665764 -344.58537 0 249900 -344.58537 -344.58537 1.1119608 2.6461262 1.4151384 -0.72538208 -344.58537 0 250000 -344.58537 -344.58537 0.20074155 0.081422011 0.12442546 0.39637717 -344.58537 0 250100 -344.58537 -344.58537 0.34374188 0.33388253 0.16499846 0.53234466 -344.58537 0 250200 -344.58537 -344.58537 -0.11285548 -0.0060356788 -0.22614819 -0.10638257 -344.58537 0 250300 -344.58537 -344.58537 -2.2986289e-05 -6.1605349e-05 3.6308519e-05 -4.3662037e-05 -344.58537 0 250400 -344.58537 -344.58537 -7.1632646e-08 -7.4832158e-06 -3.0851786e-06 1.0353496e-05 -344.58537 0 250423 -344.58537 -344.58537 -5.4105278e-08 1.5131911e-07 -5.2830971e-08 -2.6080397e-07 -344.58537 0 Loop time of 3.03797 on 1 procs for 841 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -344.584189708 -344.585374973 -344.585374973 Force two-norm initial, final = 0.697549 3.83386e-10 Force max component initial, final = 0.528262 3.20089e-10 Final line search alpha, max atom move = 1 3.20089e-10 Iterations, force evaluations = 841 1681 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.7407 | 2.7407 | 2.7407 | 0.0 | 90.21 Neigh | 0.083064 | 0.083064 | 0.083064 | 0.0 | 2.73 Comm | 0.056243 | 0.056243 | 0.056243 | 0.0 | 1.85 Output | 0.00034094 | 0.00034094 | 0.00034094 | 0.0 | 0.01 Modify | 0.001601 | 0.001601 | 0.001601 | 0.0 | 0.05 Other | | 0.156 | | | 5.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5870 ave 5870 max 5870 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35875 ave 35875 max 35875 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35875 Ave neighs/atom = 309.267 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 : 250423 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 250423 -344.65724 -344.65724 -114.1838 388.87621 -231.63288 -499.79473 -344.65724 0 250500 -344.65884 -344.65884 10.898685 18.379362 -8.3046047 22.621297 -344.65884 0 250600 -344.65887 -344.65887 -0.028515144 0.74114413 2.3357028 -3.1623924 -344.65887 0 250700 -344.65887 -344.65887 -2.8503974 -1.5172879 -3.1271926 -3.9067119 -344.65887 0 250800 -344.65887 -344.65887 0.034316355 1.3595817 -0.1053417 -1.1512909 -344.65887 0 250900 -344.65887 -344.65887 0.27107782 0.27304658 0.17685397 0.36333291 -344.65887 0 251000 -344.65887 -344.65887 0.064629145 0.13553773 0.11509062 -0.056740919 -344.65887 0 251100 -344.65887 -344.65887 -0.016039662 -0.065091787 -0.07597465 0.092947449 -344.65887 0 251200 -344.65887 -344.65887 -0.0089137096 0.024674615 -0.043319726 -0.0080960184 -344.65887 0 251300 -344.65887 -344.65887 -0.00017208193 -0.0022852231 0.001267577 0.00050140022 -344.65887 0 251400 -344.65887 -344.65887 6.9497145e-05 0.00014248471 -2.3147007e-05 8.9153731e-05 -344.65887 0 251500 -344.65887 -344.65887 9.1200093e-08 3.5737961e-07 1.6983143e-07 -2.5361076e-07 -344.65887 0 251578 -344.65887 -344.65887 -2.4484307e-08 -1.6973448e-08 -3.1521598e-08 -2.4957877e-08 -344.65887 0 Loop time of 4.14186 on 1 procs for 1155 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -344.657238063 -344.658874803 -344.658874803 Force two-norm initial, final = 0.845847 6.27458e-11 Force max component initial, final = 0.613283 3.86805e-11 Final line search alpha, max atom move = 1 3.86805e-11 Iterations, force evaluations = 1155 2310 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.761 | 3.761 | 3.761 | 0.0 | 90.81 Neigh | 0.087567 | 0.087567 | 0.087567 | 0.0 | 2.11 Comm | 0.075723 | 0.075723 | 0.075723 | 0.0 | 1.83 Output | 0.00040007 | 0.00040007 | 0.00040007 | 0.0 | 0.01 Modify | 0.0022283 | 0.0022283 | 0.0022283 | 0.0 | 0.05 Other | | 0.2149 | | | 5.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5886 ave 5886 max 5886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35886 ave 35886 max 35886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35886 Ave neighs/atom = 309.362 Neighbor list builds = 76 Dangerous builds = 41 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 251578 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 251578 -344.73552 -344.73552 -121.37749 425.68833 -263.13774 -526.68306 -344.73552 0 251600 -344.73719 -344.73719 -13.499085 -8.861353 -55.361192 23.725291 -344.73719 0 251700 -344.73739 -344.73739 0.77415847 -6.7190279 -0.69314712 9.7346504 -344.73739 0 251800 -344.73739 -344.73739 2.1967567 2.2439 2.4082665 1.9381035 -344.73739 0 251900 -344.73739 -344.73739 -0.28077651 0.20648777 -0.15040057 -0.89841672 -344.73739 0 252000 -344.73739 -344.73739 -0.10404161 0.14111386 -0.30843831 -0.14480039 -344.73739 0 252100 -344.73739 -344.73739 -0.067220406 -0.17171061 0.26509624 -0.29504684 -344.73739 0 252200 -344.73739 -344.73739 -0.037057489 -0.0049457785 -0.12518707 0.018960381 -344.73739 0 252300 -344.73739 -344.73739 -0.0090058803 -0.012510041 -0.0056064785 -0.0089011211 -344.73739 0 252400 -344.73739 -344.73739 -9.473159e-05 -0.0024524627 0.0023223491 -0.00015408118 -344.73739 0 252500 -344.73739 -344.73739 -3.05723e-06 7.7379193e-05 4.5534206e-05 -0.00013208509 -344.73739 0 252600 -344.73739 -344.73739 -6.9956799e-08 -6.0673128e-07 3.750085e-07 2.1852379e-08 -344.73739 0 252700 -344.73739 -344.73739 -4.493749e-09 -7.4888098e-09 -6.7701485e-11 -5.9247356e-09 -344.73739 0 252744 -344.73739 -344.73739 -3.8677129e-09 -1.3646128e-08 3.7116862e-09 -1.6686971e-09 -344.73739 0 Loop time of 4.20508 on 1 procs for 1166 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -344.735516976 -344.737394743 -344.737394743 Force two-norm initial, final = 0.910818 1.94433e-11 Force max component initial, final = 0.646199 1.67355e-11 Final line search alpha, max atom move = 1 1.67355e-11 Iterations, force evaluations = 1166 2332 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.7955 | 3.7955 | 3.7955 | 0.0 | 90.26 Neigh | 0.11292 | 0.11292 | 0.11292 | 0.0 | 2.69 Comm | 0.077698 | 0.077698 | 0.077698 | 0.0 | 1.85 Output | 0.00036526 | 0.00036526 | 0.00036526 | 0.0 | 0.01 Modify | 0.0022018 | 0.0022018 | 0.0022018 | 0.0 | 0.05 Other | | 0.2164 | | | 5.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5878 ave 5878 max 5878 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35894 ave 35894 max 35894 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35894 Ave neighs/atom = 309.431 Neighbor list builds = 98 Dangerous builds = 58 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 252744 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 252744 -344.81088 -344.81088 -113.02286 450.24944 -296.07342 -493.24462 -344.81088 0 252800 -344.81253 -344.81253 -3.9829152 -19.423441 -1.0260728 8.5007679 -344.81253 0 252900 -344.81262 -344.81262 -4.8865466 -3.7047152 -11.209572 0.25464749 -344.81262 0 253000 -344.81262 -344.81262 0.37649231 -1.0542213 0.23272453 1.9509737 -344.81262 0 253100 -344.81262 -344.81262 0.13716588 -0.066143199 0.21623645 0.26140439 -344.81262 0 253200 -344.81262 -344.81262 0.01038238 -0.23873007 0.094188812 0.1756884 -344.81262 0 253300 -344.81262 -344.81262 -0.0083296724 0.066116096 -0.046965361 -0.044139752 -344.81262 0 253400 -344.81262 -344.81262 0.0086821471 -0.052854962 0.022794832 0.056106572 -344.81262 0 253454 -344.81262 -344.81262 -0.029539686 -0.03288205 -0.00023374029 -0.055503269 -344.81262 0 Loop time of 2.63706 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 = -344.810879357 -344.812618257 -344.812618257 Force two-norm initial, final = 0.913914 8.09418e-05 Force max component initial, final = 0.605087 6.80963e-05 Final line search alpha, max atom move = 1 6.80963e-05 Iterations, force evaluations = 710 1420 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3107 | 2.3107 | 2.3107 | 0.0 | 87.62 Neigh | 0.1402 | 0.1402 | 0.1402 | 0.0 | 5.32 Comm | 0.052193 | 0.052193 | 0.052193 | 0.0 | 1.98 Output | 0.00020981 | 0.00020981 | 0.00020981 | 0.0 | 0.01 Modify | 0.0013723 | 0.0013723 | 0.0013723 | 0.0 | 0.05 Other | | 0.1324 | | | 5.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5878 ave 5878 max 5878 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35878 ave 35878 max 35878 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35878 Ave neighs/atom = 309.293 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 : 253454 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 253454 -344.87319 -344.87319 -90.624131 452.42079 -320.22787 -404.06531 -344.87319 0 253500 -344.87439 -344.87439 -3.935336 -6.4011611 -3.0369268 -2.36792 -344.87439 0 253600 -344.87444 -344.87444 -3.0933883 -0.46259786 -3.3646109 -5.4529561 -344.87444 0 253700 -344.87444 -344.87444 -0.80107891 0.20747831 -3.3118929 0.70117783 -344.87444 0 253800 -344.87444 -344.87444 0.0085106251 0.045834646 0.0016039684 -0.021906739 -344.87444 0 253900 -344.87444 -344.87444 0.00026606969 0.00078614409 -0.00032729315 0.00033935813 -344.87444 0 254000 -344.87444 -344.87444 1.3310497e-06 1.5196889e-07 5.3123885e-07 3.3099415e-06 -344.87444 0 254100 -344.87444 -344.87444 3.0490348e-09 4.3772638e-09 -7.1776089e-09 1.194745e-08 -344.87444 0 254170 -344.87444 -344.87444 -9.5367312e-10 -2.6770112e-09 7.0021301e-10 -8.8422116e-10 -344.87444 0 Loop time of 2.58249 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 = -344.873193775 -344.874439446 -344.874439446 Force two-norm initial, final = 0.854344 6.20367e-12 Force max component initial, final = 0.554939 3.2822e-12 Final line search alpha, max atom move = 1 3.2822e-12 Iterations, force evaluations = 716 1432 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3263 | 2.3263 | 2.3263 | 0.0 | 90.08 Neigh | 0.073625 | 0.073625 | 0.073625 | 0.0 | 2.85 Comm | 0.048045 | 0.048045 | 0.048045 | 0.0 | 1.86 Output | 0.00022197 | 0.00022197 | 0.00022197 | 0.0 | 0.01 Modify | 0.001368 | 0.001368 | 0.001368 | 0.0 | 0.05 Other | | 0.133 | | | 5.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5878 ave 5878 max 5878 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35882 ave 35882 max 35882 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35882 Ave neighs/atom = 309.328 Neighbor list builds = 64 Dangerous builds = 39 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 254170 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 254170 -344.91172 -344.91172 -60.146849 427.46186 -351.20109 -256.70131 -344.91172 0 254200 -344.91228 -344.91228 17.87531 29.654179 25.582776 -1.6110251 -344.91228 0 254300 -344.91231 -344.91231 -3.497225 -6.4782522 0.97308436 -4.9865073 -344.91231 0 254400 -344.91231 -344.91231 -1.4022616 -0.97357052 -1.9768294 -1.2563847 -344.91231 0 254500 -344.91231 -344.91231 0.00098627309 0.075361316 0.60041216 -0.67281465 -344.91231 0 254600 -344.91231 -344.91231 0.14235005 0.22170625 -0.037826242 0.24317016 -344.91231 0 254700 -344.91231 -344.91231 0.26395092 0.037820624 0.34999806 0.40403406 -344.91231 0 254800 -344.91231 -344.91231 0.011360647 0.0023324151 -0.14589905 0.17764858 -344.91231 0 254900 -344.91231 -344.91231 0.0040647691 0.057633565 -0.027363026 -0.018076231 -344.91231 0 254914 -344.91231 -344.91231 0.0017440386 0.0037905457 0.0013987897 4.278043e-05 -344.91231 0 Loop time of 2.69002 on 1 procs for 744 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -344.911718053 -344.912314518 -344.912314518 Force two-norm initial, final = 0.753917 2.60737e-05 Force max component initial, final = 0.524274 5.57135e-06 Final line search alpha, max atom move = 1 5.57135e-06 Iterations, force evaluations = 744 1488 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4226 | 2.4226 | 2.4226 | 0.0 | 90.06 Neigh | 0.078239 | 0.078239 | 0.078239 | 0.0 | 2.91 Comm | 0.049747 | 0.049747 | 0.049747 | 0.0 | 1.85 Output | 0.00023007 | 0.00023007 | 0.00023007 | 0.0 | 0.01 Modify | 0.0013962 | 0.0013962 | 0.0013962 | 0.0 | 0.05 Other | | 0.1378 | | | 5.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5869 ave 5869 max 5869 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35866 ave 35866 max 35866 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35866 Ave neighs/atom = 309.19 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 : 254914 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 254914 -344.91646 -344.91646 -14.216275 347.19481 -350.51012 -39.333508 -344.91646 0 255000 -344.91661 -344.91661 2.6234582 1.0320049 2.2670866 4.5712832 -344.91661 0 255100 -344.91661 -344.91661 0.12734013 1.6921187 0.98418755 -2.2942858 -344.91661 0 255200 -344.91661 -344.91661 0.28124094 -0.10274873 -1.347313 2.2937846 -344.91661 0 255300 -344.91661 -344.91661 0.15867393 0.1730303 0.22106117 0.081930323 -344.91661 0 255400 -344.91661 -344.91661 0.049614594 -0.046134305 -0.016584474 0.21156256 -344.91661 0 255500 -344.91661 -344.91661 0.033319525 0.053734809 0.066990867 -0.0207671 -344.91661 0 255600 -344.91661 -344.91661 0.085673375 0.10994431 0.096425945 0.050649872 -344.91661 0 255700 -344.91661 -344.91661 0.005227456 -0.027690204 0.01711776 0.026254812 -344.91661 0 255800 -344.91661 -344.91661 0.00029927941 0.00058578571 -0.00011308453 0.00042513706 -344.91661 0 255859 -344.91661 -344.91661 -4.9604321e-05 3.1389435e-05 1.0700039e-05 -0.00019090244 -344.91661 0 Loop time of 3.3343 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 = -344.916455041 -344.916609354 -344.916609354 Force two-norm initial, final = 0.607658 2.38655e-07 Force max component initial, final = 0.429867 2.34125e-07 Final line search alpha, max atom move = 1 2.34125e-07 Iterations, force evaluations = 945 1890 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.0763 | 3.0763 | 3.0763 | 0.0 | 92.26 Neigh | 0.022954 | 0.022954 | 0.022954 | 0.0 | 0.69 Comm | 0.058366 | 0.058366 | 0.058366 | 0.0 | 1.75 Output | 0.00026512 | 0.00026512 | 0.00026512 | 0.0 | 0.01 Modify | 0.0018022 | 0.0018022 | 0.0018022 | 0.0 | 0.05 Other | | 0.1746 | | | 5.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5878 ave 5878 max 5878 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35862 ave 35862 max 35862 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35862 Ave neighs/atom = 309.155 Neighbor list builds = 20 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 255859 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 255859 -344.88033 -344.88033 51.69508 244.46968 -320.7341 231.34965 -344.88033 0 255900 -344.88077 -344.88077 -0.76357248 1.6279917 -6.4260967 2.5073876 -344.88077 0 256000 -344.88079 -344.88079 2.1557344 -1.6175086 11.557397 -3.4726854 -344.88079 0 256100 -344.8808 -344.8808 0.24730829 0.94209855 -0.1107482 -0.089425477 -344.8808 0 256200 -344.8808 -344.8808 0.78307825 -0.029388385 1.3040371 1.074586 -344.8808 0 256300 -344.8808 -344.8808 -0.0077412104 0.032988644 0.0070441457 -0.063256421 -344.8808 0 256400 -344.8808 -344.8808 -0.014327267 0.0067528621 -0.17529735 0.12556269 -344.8808 0 256500 -344.8808 -344.8808 -0.004348378 0.021492807 0.0046241438 -0.039162085 -344.8808 0 256600 -344.8808 -344.8808 -0.013448682 -0.011243487 -0.011940541 -0.017162019 -344.8808 0 256700 -344.8808 -344.8808 0.0033875905 0.0029389977 0.0044962959 0.0027274778 -344.8808 0 256800 -344.8808 -344.8808 3.0422006e-06 -3.1302507e-06 1.0741209e-06 1.1182732e-05 -344.8808 0 256900 -344.8808 -344.8808 -7.2762435e-08 -9.6577683e-06 -6.2048775e-06 1.5644359e-05 -344.8808 0 257000 -344.8808 -344.8808 -5.6227791e-09 -7.5259026e-09 -2.2355079e-09 -7.1069268e-09 -344.8808 0 257041 -344.8808 -344.8808 1.8974434e-09 4.3846157e-09 3.7154029e-10 9.3617404e-10 -344.8808 0 Loop time of 4.27493 on 1 procs for 1182 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -344.8803329 -344.880796694 -344.880796694 Force two-norm initial, final = 0.577393 6.85645e-12 Force max component initial, final = 0.393344 5.37662e-12 Final line search alpha, max atom move = 1 5.37662e-12 Iterations, force evaluations = 1182 2364 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.8506 | 3.8506 | 3.8506 | 0.0 | 90.07 Neigh | 0.12282 | 0.12282 | 0.12282 | 0.0 | 2.87 Comm | 0.079442 | 0.079442 | 0.079442 | 0.0 | 1.86 Output | 0.00036311 | 0.00036311 | 0.00036311 | 0.0 | 0.01 Modify | 0.0022175 | 0.0022175 | 0.0022175 | 0.0 | 0.05 Other | | 0.2195 | | | 5.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5879 ave 5879 max 5879 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35870 ave 35870 max 35870 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35870 Ave neighs/atom = 309.224 Neighbor list builds = 107 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 : 257041 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 257041 -344.80168 -344.80168 125.63572 132.58092 -284.5119 528.83815 -344.80168 0 257100 -344.80348 -344.80348 -16.838392 -45.307777 12.861869 -18.069269 -344.80348 0 257200 -344.80354 -344.80354 0.30958338 3.293843 -5.1925694 2.8274765 -344.80354 0 257300 -344.80354 -344.80354 0.3634828 0.85718703 1.5570937 -1.3238324 -344.80354 0 257400 -344.80354 -344.80354 0.13405586 0.27060498 0.28661582 -0.15505322 -344.80354 0 257500 -344.80354 -344.80354 -0.89478883 -0.099932383 -1.1804041 -1.40403 -344.80354 0 257600 -344.80354 -344.80354 0.0073533661 0.03590468 0.023316946 -0.037161528 -344.80354 0 257700 -344.80354 -344.80354 0.00084202237 -0.00035407533 0.005410864 -0.0025307216 -344.80354 0 257800 -344.80354 -344.80354 0.00023463839 -0.00025337477 -0.00036108769 0.0013183776 -344.80354 0 257881 -344.80354 -344.80354 -3.5894452e-07 2.2619717e-07 -7.3612686e-08 -1.229418e-06 -344.80354 0 Loop time of 3.03115 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 = -344.801678734 -344.803540746 -344.803540746 Force two-norm initial, final = 0.778762 1.55968e-09 Force max component initial, final = 0.648594 1.50764e-09 Final line search alpha, max atom move = 1 1.50764e-09 Iterations, force evaluations = 840 1680 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.7395 | 2.7395 | 2.7395 | 0.0 | 90.38 Neigh | 0.077961 | 0.077961 | 0.077961 | 0.0 | 2.57 Comm | 0.055716 | 0.055716 | 0.055716 | 0.0 | 1.84 Output | 0.00026155 | 0.00026155 | 0.00026155 | 0.0 | 0.01 Modify | 0.0015841 | 0.0015841 | 0.0015841 | 0.0 | 0.05 Other | | 0.1562 | | | 5.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5880 ave 5880 max 5880 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35878 ave 35878 max 35878 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35878 Ave neighs/atom = 309.293 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 : 257881 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 257881 -344.68505 -344.68505 185.71327 -4.1637081 -235.12828 796.43181 -344.68505 0 257900 -344.68854 -344.68854 -10.838759 -19.750741 -31.273287 18.507751 -344.68854 0 258000 -344.68899 -344.68899 -3.2812892 -7.6675988 -3.894928 1.7186591 -344.68899 0 258100 -344.68903 -344.68903 -0.1645764 -0.37700322 0.57965708 -0.69638307 -344.68903 0 258200 -344.68903 -344.68903 0.95017652 -0.65704601 -0.37751222 3.8850878 -344.68903 0 258300 -344.68903 -344.68903 -0.0059707346 0.0071700126 -0.0094491368 -0.01563308 -344.68903 0 258400 -344.68903 -344.68903 0.00011673367 0.00011234956 -9.1812887e-05 0.00032966435 -344.68903 0 258460 -344.68903 -344.68903 -3.4650884e-05 -0.00016486094 -2.2335216e-05 8.3243507e-05 -344.68903 0 Loop time of 2.17073 on 1 procs for 579 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 = -344.685047835 -344.689032141 -344.689032141 Force two-norm initial, final = 1.05929 6.72304e-07 Force max component initial, final = 0.976914 2.02271e-07 Final line search alpha, max atom move = 1 2.02271e-07 Iterations, force evaluations = 579 1158 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8891 | 1.8891 | 1.8891 | 0.0 | 87.03 Neigh | 0.12889 | 0.12889 | 0.12889 | 0.0 | 5.94 Comm | 0.043511 | 0.043511 | 0.043511 | 0.0 | 2.00 Output | 0.00018525 | 0.00018525 | 0.00018525 | 0.0 | 0.01 Modify | 0.0010939 | 0.0010939 | 0.0010939 | 0.0 | 0.05 Other | | 0.1079 | | | 4.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5881 ave 5881 max 5881 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35862 ave 35862 max 35862 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35862 Ave neighs/atom = 309.155 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 : 258460 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 258460 -344.5392 -344.5392 255.30641 -102.52583 -185.73552 1054.1806 -344.5392 0 258500 -344.54531 -344.54531 -9.9848957 -33.711676 17.70523 -13.948241 -344.54531 0 258600 -344.54566 -344.54566 2.8567089 1.5843828 6.2608154 0.72492839 -344.54566 0 258700 -344.54567 -344.54567 -2.2423043 -1.8009246 -1.0921477 -3.8338407 -344.54567 0 258800 -344.54567 -344.54567 0.74108384 1.1155167 1.304256 -0.19652112 -344.54567 0 258900 -344.54567 -344.54567 -0.28982731 -0.4962212 -0.30263064 -0.0706301 -344.54567 0 259000 -344.54567 -344.54567 -0.026043731 -0.25761962 0.21427391 -0.034785479 -344.54567 0 259100 -344.54567 -344.54567 -0.0058233847 -0.11256986 0.10358524 -0.0084855392 -344.54567 0 259200 -344.54567 -344.54567 0.042462094 0.047376835 0.038148292 0.041861156 -344.54567 0 259300 -344.54567 -344.54567 -0.007896153 -0.0097803781 0.0010310482 -0.014939129 -344.54567 0 259400 -344.54567 -344.54567 -3.6617046e-06 6.5167076e-05 1.3040042e-05 -8.9192232e-05 -344.54567 0 259451 -344.54567 -344.54567 3.336791e-06 5.1321008e-06 2.813715e-06 2.0645572e-06 -344.54567 0 Loop time of 3.64591 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 = -344.539199774 -344.545669447 -344.545669447 Force two-norm initial, final = 1.37044 2.02126e-08 Force max component initial, final = 1.29332 6.29887e-09 Final line search alpha, max atom move = 1 6.29887e-09 Iterations, force evaluations = 991 1982 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.2314 | 3.2314 | 3.2314 | 0.0 | 88.63 Neigh | 0.15742 | 0.15742 | 0.15742 | 0.0 | 4.32 Comm | 0.070289 | 0.070289 | 0.070289 | 0.0 | 1.93 Output | 0.00032949 | 0.00032949 | 0.00032949 | 0.0 | 0.01 Modify | 0.0018899 | 0.0018899 | 0.0018899 | 0.0 | 0.05 Other | | 0.1846 | | | 5.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5890 ave 5890 max 5890 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35850 ave 35850 max 35850 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35850 Ave neighs/atom = 309.052 Neighbor list builds = 137 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 : 259451 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 259451 -344.37582 -344.37582 279.7166 -204.54823 -145.62281 1189.3209 -344.37582 0 259500 -344.38368 -344.38368 -3.7044389 -2.286881 4.6418582 -13.468294 -344.38368 0 259600 -344.38403 -344.38403 0.65524356 -7.3078749 7.4597633 1.8138423 -344.38403 0 259700 -344.38404 -344.38404 3.3377341 3.8470939 1.3796683 4.7864401 -344.38404 0 259800 -344.38404 -344.38404 -0.39557181 -0.98664959 -1.9398302 1.7397644 -344.38404 0 259900 -344.38404 -344.38404 0.20765214 -0.69913832 1.467371 -0.14527627 -344.38404 0 260000 -344.38404 -344.38404 0.00040108692 0.0073840354 -0.005261038 -0.00091973664 -344.38404 0 260100 -344.38404 -344.38404 -5.087373e-07 4.2846635e-05 -1.2567707e-05 -3.1805139e-05 -344.38404 0 260200 -344.38404 -344.38404 3.5324282e-06 1.3952076e-07 6.8325918e-06 3.6251722e-06 -344.38404 0 260218 -344.38404 -344.38404 1.7449671e-07 2.863711e-06 2.8301062e-06 -5.1703271e-06 -344.38404 0 Loop time of 2.81481 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 = -344.375817312 -344.384037063 -344.384037063 Force two-norm initial, final = 1.55032 8.07856e-09 Force max component initial, final = 1.45951 6.34367e-09 Final line search alpha, max atom move = 1 6.34367e-09 Iterations, force evaluations = 767 1534 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5001 | 2.5001 | 2.5001 | 0.0 | 88.82 Neigh | 0.11588 | 0.11588 | 0.11588 | 0.0 | 4.12 Comm | 0.054141 | 0.054141 | 0.054141 | 0.0 | 1.92 Output | 0.0002439 | 0.0002439 | 0.0002439 | 0.0 | 0.01 Modify | 0.0014474 | 0.0014474 | 0.0014474 | 0.0 | 0.05 Other | | 0.143 | | | 5.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5890 ave 5890 max 5890 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35822 ave 35822 max 35822 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35822 Ave neighs/atom = 308.81 Neighbor list builds = 100 Dangerous builds = 56 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 260218 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 260218 -344.20579 -344.20579 296.59727 -274.55726 -106.48298 1270.832 -344.20579 0 260300 -344.2147 -344.2147 -16.828471 -49.174058 53.534524 -54.845879 -344.2147 0 260400 -344.21483 -344.21483 1.413274 0.75095695 1.4566459 2.0322192 -344.21483 0 260500 -344.21483 -344.21483 -2.9766622 -4.0913669 -1.514675 -3.3239448 -344.21483 0 260600 -344.21483 -344.21483 -0.133588 -0.13736976 -0.29857562 0.035181372 -344.21483 0 260700 -344.21483 -344.21483 -0.092977138 -0.17231317 -0.052739661 -0.053878583 -344.21483 0 260800 -344.21483 -344.21483 -0.084881491 -0.12589815 -0.058641031 -0.070105286 -344.21483 0 260900 -344.21483 -344.21483 -0.018526899 -0.0068685259 -0.034362344 -0.014349827 -344.21483 0 261000 -344.21483 -344.21483 0.0025412015 0.0016255976 0.00063014198 0.005367865 -344.21483 0 261100 -344.21483 -344.21483 8.9575456e-08 8.6270855e-07 1.1533874e-06 -1.7473696e-06 -344.21483 0 261200 -344.21483 -344.21483 5.6319813e-10 7.1694296e-10 1.3559749e-09 -3.8332345e-10 -344.21483 0 261277 -344.21483 -344.21483 5.6792253e-09 -9.6067972e-09 1.2995357e-09 2.5344937e-08 -344.21483 0 Loop time of 3.87481 on 1 procs for 1059 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -344.205785778 -344.214834758 -344.214834758 Force two-norm initial, final = 1.66239 3.36406e-11 Force max component initial, final = 1.56002 3.11067e-11 Final line search alpha, max atom move = 1 3.11067e-11 Iterations, force evaluations = 1059 2118 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.4484 | 3.4484 | 3.4484 | 0.0 | 89.00 Neigh | 0.15254 | 0.15254 | 0.15254 | 0.0 | 3.94 Comm | 0.074165 | 0.074165 | 0.074165 | 0.0 | 1.91 Output | 0.00034738 | 0.00034738 | 0.00034738 | 0.0 | 0.01 Modify | 0.002038 | 0.002038 | 0.002038 | 0.0 | 0.05 Other | | 0.1973 | | | 5.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5890 ave 5890 max 5890 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35786 ave 35786 max 35786 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35786 Ave neighs/atom = 308.5 Neighbor list builds = 132 Dangerous builds = 81 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 261277 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 261277 -344.0384 -344.0384 299.17798 -313.8118 -69.788319 1281.1341 -344.0384 0 261300 -344.04626 -344.04626 -153.55302 -26.676268 -89.282941 -344.69985 -344.04626 0 261400 -344.04731 -344.04731 -13.146792 -37.930011 22.276838 -23.787203 -344.04731 0 261500 -344.04734 -344.04734 1.1196895 2.1828124 1.0616039 0.11465216 -344.04734 0 261600 -344.04734 -344.04734 -0.17928472 1.6761466 -0.17724788 -2.0367529 -344.04734 0 261700 -344.04734 -344.04734 -0.31733023 -0.2532285 -0.2522333 -0.44652889 -344.04734 0 261800 -344.04734 -344.04734 -0.026832765 -0.03253328 -0.06751338 0.019548364 -344.04734 0 261900 -344.04734 -344.04734 0.077851834 0.044742617 0.096412341 0.092400545 -344.04734 0 261994 -344.04734 -344.04734 0.0049667243 0.0040975316 0.0051246267 0.0056780146 -344.04734 0 Loop time of 2.6664 on 1 procs for 717 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -344.03839786 -344.047339404 -344.047339404 Force two-norm initial, final = 1.6818 2.37859e-05 Force max component initial, final = 1.5732 6.97133e-06 Final line search alpha, max atom move = 1 6.97133e-06 Iterations, force evaluations = 717 1434 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.336 | 2.336 | 2.336 | 0.0 | 87.61 Neigh | 0.14203 | 0.14203 | 0.14203 | 0.0 | 5.33 Comm | 0.052913 | 0.052913 | 0.052913 | 0.0 | 1.98 Output | 0.00021863 | 0.00021863 | 0.00021863 | 0.0 | 0.01 Modify | 0.0013556 | 0.0013556 | 0.0013556 | 0.0 | 0.05 Other | | 0.1338 | | | 5.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5890 ave 5890 max 5890 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35794 ave 35794 max 35794 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35794 Ave neighs/atom = 308.569 Neighbor list builds = 123 Dangerous builds = 75 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 261994 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 261994 -343.88116 -343.88116 280.84858 -338.67949 -45.609977 1226.8352 -343.88116 0 262000 -343.88647 -343.88647 67.380979 125.26178 12.671659 64.209499 -343.88647 0 262100 -343.88914 -343.88914 -0.63576886 8.0701736 11.591033 -21.568513 -343.88914 0 262200 -343.88918 -343.88918 0.82270411 3.753767 0.5263266 -1.8119812 -343.88918 0 262300 -343.88918 -343.88918 -0.34337788 -0.31543916 0.51902476 -1.2337192 -343.88918 0 262400 -343.88918 -343.88918 0.92843896 1.0435705 1.0453218 0.69642457 -343.88918 0 262500 -343.88918 -343.88918 0.14904801 0.096277105 0.25413732 0.096729601 -343.88918 0 262600 -343.88918 -343.88918 -0.038347548 -0.04221765 0.011435394 -0.084260387 -343.88918 0 262700 -343.88918 -343.88918 0.21727396 0.18635297 0.2285459 0.23692303 -343.88918 0 262800 -343.88918 -343.88918 -0.090310289 -0.12349772 -0.069659528 -0.077773618 -343.88918 0 262831 -343.88918 -343.88918 0.020830711 0.02671728 0.014380941 0.021393912 -343.88918 0 Loop time of 3.04316 on 1 procs for 837 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.881160429 -343.889181609 -343.889181609 Force two-norm initial, final = 1.62006 4.92313e-05 Force max component initial, final = 1.50705 3.28378e-05 Final line search alpha, max atom move = 1 3.28378e-05 Iterations, force evaluations = 837 1674 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.7302 | 2.7302 | 2.7302 | 0.0 | 89.71 Neigh | 0.098021 | 0.098021 | 0.098021 | 0.0 | 3.22 Comm | 0.057235 | 0.057235 | 0.057235 | 0.0 | 1.88 Output | 0.00029564 | 0.00029564 | 0.00029564 | 0.0 | 0.01 Modify | 0.0015962 | 0.0015962 | 0.0015962 | 0.0 | 0.05 Other | | 0.1558 | | | 5.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5890 ave 5890 max 5890 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35802 ave 35802 max 35802 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35802 Ave neighs/atom = 308.638 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 : 262831 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 262831 -343.73957 -343.73957 257.3554 -322.23303 -29.742107 1124.0413 -343.73957 0 262900 -343.74609 -343.74609 -5.8141496 -0.29938287 -7.3908421 -9.7522239 -343.74609 0 263000 -343.74623 -343.74623 0.1883827 1.8348184 1.8277704 -3.0974407 -343.74623 0 263100 -343.74623 -343.74623 -0.59254134 -4.2234435 0.78080976 1.6650098 -343.74623 0 263200 -343.74623 -343.74623 -0.0041678503 0.22236526 0.041006757 -0.27587556 -343.74623 0 263300 -343.74623 -343.74623 -0.095123946 0.064740189 -0.39137064 0.041258615 -343.74623 0 263400 -343.74623 -343.74623 0.015323343 -0.023079118 -0.22258962 0.29163877 -343.74623 0 263434 -343.74623 -343.74623 0.036333978 0.016321764 0.043340686 0.049339483 -343.74623 0 Loop time of 2.27186 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 = -343.739571357 -343.746232708 -343.746232708 Force two-norm initial, final = 1.48714 9.12736e-05 Force max component initial, final = 1.38125 6.06231e-05 Final line search alpha, max atom move = 1 6.06231e-05 Iterations, force evaluations = 603 1206 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.962 | 1.962 | 1.962 | 0.0 | 86.36 Neigh | 0.14977 | 0.14977 | 0.14977 | 0.0 | 6.59 Comm | 0.046342 | 0.046342 | 0.046342 | 0.0 | 2.04 Output | 0.00019789 | 0.00019789 | 0.00019789 | 0.0 | 0.01 Modify | 0.0011375 | 0.0011375 | 0.0011375 | 0.0 | 0.05 Other | | 0.1125 | | | 4.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5881 ave 5881 max 5881 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35795 ave 35795 max 35795 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35795 Ave neighs/atom = 308.578 Neighbor list builds = 130 Dangerous builds = 82 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 263434 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 263434 -343.6174 -343.6174 221.46533 -298.19062 -19.927284 982.5139 -343.6174 0 263500 -343.62229 -343.62229 21.79611 43.820419 -42.338617 63.906528 -343.62229 0 263600 -343.62239 -343.62239 -0.001389065 3.9910202 0.83017948 -4.8253669 -343.62239 0 263700 -343.62239 -343.62239 0.82365504 2.9509624 -3.6608399 3.1808426 -343.62239 0 263800 -343.62239 -343.62239 0.99169963 2.5835643 0.56549635 -0.17396178 -343.62239 0 263900 -343.62239 -343.62239 0.14782903 0.022726858 0.3701895 0.050570728 -343.62239 0 264000 -343.62239 -343.62239 -0.02109373 -0.066188609 -0.029493368 0.032400787 -343.62239 0 264037 -343.62239 -343.62239 0.0010874426 0.0046804426 2.8378821e-05 -0.0014464936 -343.62239 0 Loop time of 2.25388 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 = -343.617398042 -343.622391356 -343.622391356 Force two-norm initial, final = 1.30487 1.08459e-05 Force max component initial, final = 1.20774 5.75588e-06 Final line search alpha, max atom move = 1 5.75588e-06 Iterations, force evaluations = 603 1206 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9675 | 1.9675 | 1.9675 | 0.0 | 87.29 Neigh | 0.12755 | 0.12755 | 0.12755 | 0.0 | 5.66 Comm | 0.045009 | 0.045009 | 0.045009 | 0.0 | 2.00 Output | 0.0001893 | 0.0001893 | 0.0001893 | 0.0 | 0.01 Modify | 0.0011392 | 0.0011392 | 0.0011392 | 0.0 | 0.05 Other | | 0.1125 | | | 4.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5879 ave 5879 max 5879 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35766 ave 35766 max 35766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35766 Ave neighs/atom = 308.328 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 : 264037 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 264037 -343.51663 -343.51663 184.98212 -245.59774 -7.0603459 807.60446 -343.51663 0 264100 -343.51998 -343.51998 18.937116 -31.284356 7.8708168 80.224886 -343.51998 0 264200 -343.52005 -343.52005 -5.2497254 4.4995487 -12.280264 -7.9684605 -343.52005 0 264300 -343.52005 -343.52005 0.62792719 0.40545746 1.5166678 -0.03834367 -343.52005 0 264400 -343.52005 -343.52005 -0.16939549 -0.25958239 0.17133744 -0.41994153 -343.52005 0 264500 -343.52005 -343.52005 -0.019658379 -0.096601288 -0.21009529 0.24772144 -343.52005 0 264600 -343.52005 -343.52005 0.026546768 0.1349038 0.021328585 -0.076592077 -343.52005 0 264700 -343.52005 -343.52005 -0.053414937 -0.0093470392 -0.2194024 0.068504632 -343.52005 0 264800 -343.52005 -343.52005 -0.008484142 -0.0083904794 -0.0067267664 -0.01033518 -343.52005 0 264900 -343.52005 -343.52005 -0.003931478 -0.0038239431 -0.0025447807 -0.0054257102 -343.52005 0 264961 -343.52005 -343.52005 1.01924e-05 1.5374955e-05 2.0227533e-05 -5.0252863e-06 -343.52005 0 Loop time of 3.33115 on 1 procs for 924 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.516634774 -343.520051733 -343.520051733 Force two-norm initial, final = 1.07311 7.38741e-08 Force max component initial, final = 0.993016 2.4876e-08 Final line search alpha, max atom move = 1 2.4876e-08 Iterations, force evaluations = 924 1848 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.009 | 3.009 | 3.009 | 0.0 | 90.33 Neigh | 0.087362 | 0.087362 | 0.087362 | 0.0 | 2.62 Comm | 0.061342 | 0.061342 | 0.061342 | 0.0 | 1.84 Output | 0.0002687 | 0.0002687 | 0.0002687 | 0.0 | 0.01 Modify | 0.0017645 | 0.0017645 | 0.0017645 | 0.0 | 0.05 Other | | 0.1715 | | | 5.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5878 ave 5878 max 5878 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35742 ave 35742 max 35742 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35742 Ave neighs/atom = 308.121 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 : 264961 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 264961 -343.43899 -343.43899 142.416 -192.15917 -8.5628117 627.96998 -343.43899 0 265000 -343.44093 -343.44093 30.882345 30.362138 7.8625061 54.42239 -343.44093 0 265100 -343.44104 -343.44104 0.81102787 4.525714 0.82341358 -2.916044 -343.44104 0 265200 -343.44104 -343.44104 -0.10946073 -0.20985419 0.24678039 -0.36530839 -343.44104 0 265300 -343.44104 -343.44104 -0.20120214 -0.18004947 -0.18997244 -0.23358449 -343.44104 0 265400 -343.44104 -343.44104 -0.090167716 0.1437453 -0.37024296 -0.044005483 -343.44104 0 265500 -343.44104 -343.44104 -0.098413813 -0.022638961 -0.085678355 -0.18692412 -343.44104 0 265600 -343.44104 -343.44104 -0.10334623 -0.22370627 -0.021112372 -0.06522004 -343.44104 0 265700 -343.44104 -343.44104 0.0061011683 0.0099940615 -0.0079444351 0.016253878 -343.44104 0 265800 -343.44104 -343.44104 0.0016107433 0.002399662 0.00089073769 0.0015418301 -343.44104 0 265900 -343.44104 -343.44104 4.245649e-05 4.751864e-05 5.175677e-05 2.8094061e-05 -343.44104 0 266000 -343.44104 -343.44104 2.0993095e-06 5.3489462e-07 4.7235486e-06 1.0394852e-06 -343.44104 0 266091 -343.44104 -343.44104 -3.9034212e-10 -3.2660739e-09 -4.0607096e-09 6.1557571e-09 -343.44104 0 Loop time of 4.08333 on 1 procs for 1130 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.43899313 -343.441041328 -343.441041328 Force two-norm initial, final = 0.834619 1.88308e-11 Force max component initial, final = 0.772329 7.57053e-12 Final line search alpha, max atom move = 1 7.57053e-12 Iterations, force evaluations = 1130 2260 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.6796 | 3.6796 | 3.6796 | 0.0 | 90.11 Neigh | 0.11272 | 0.11272 | 0.11272 | 0.0 | 2.76 Comm | 0.075877 | 0.075877 | 0.075877 | 0.0 | 1.86 Output | 0.0027149 | 0.0027149 | 0.0027149 | 0.0 | 0.07 Modify | 0.0021589 | 0.0021589 | 0.0021589 | 0.0 | 0.05 Other | | 0.2102 | | | 5.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5886 ave 5886 max 5886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35750 ave 35750 max 35750 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35750 Ave neighs/atom = 308.19 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 : 266091 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 266091 -343.38546 -343.38546 99.679629 -132.57635 -3.065346 434.68058 -343.38546 0 266100 -343.38624 -343.38624 96.716512 62.738862 118.15414 109.25653 -343.38624 0 266200 -343.38645 -343.38645 -1.3356759 -2.5742056 -1.4497732 0.016951112 -343.38645 0 266300 -343.38645 -343.38645 -0.22685942 -0.61191159 0.67705215 -0.74571883 -343.38645 0 266400 -343.38645 -343.38645 0.92476483 0.65077525 1.0091078 1.1144114 -343.38645 0 266500 -343.38645 -343.38645 -0.034447808 0.085832428 -0.070755735 -0.11842012 -343.38645 0 266600 -343.38645 -343.38645 -0.0056373279 0.039934336 -0.054020222 -0.0028260977 -343.38645 0 266700 -343.38645 -343.38645 -0.0024357507 0.019302764 -0.031820722 0.0052107065 -343.38645 0 266800 -343.38645 -343.38645 -0.0030750076 -0.031521085 0.025479536 -0.0031834737 -343.38645 0 266900 -343.38645 -343.38645 -6.8577187e-08 -2.9768739e-06 2.750654e-06 2.0488254e-08 -343.38645 0 267000 -343.38645 -343.38645 9.2007864e-09 7.4438294e-09 1.2548063e-08 7.6104673e-09 -343.38645 0 267056 -343.38645 -343.38645 3.9224362e-09 1.2144013e-10 7.7793944e-09 3.8664742e-09 -343.38645 0 Loop time of 3.49505 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 = -343.385460023 -343.386452075 -343.386452075 Force two-norm initial, final = 0.577533 1.55244e-11 Force max component initial, final = 0.534708 9.57059e-12 Final line search alpha, max atom move = 1 9.57059e-12 Iterations, force evaluations = 965 1930 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.1428 | 3.1428 | 3.1428 | 0.0 | 89.92 Neigh | 0.10543 | 0.10543 | 0.10543 | 0.0 | 3.02 Comm | 0.06533 | 0.06533 | 0.06533 | 0.0 | 1.87 Output | 0.00026727 | 0.00026727 | 0.00026727 | 0.0 | 0.01 Modify | 0.001827 | 0.001827 | 0.001827 | 0.0 | 0.05 Other | | 0.1794 | | | 5.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5886 ave 5886 max 5886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35762 ave 35762 max 35762 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35762 Ave neighs/atom = 308.293 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 : 267056 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 267056 -343.35659 -343.35659 40.867163 -81.409329 -9.7402064 213.75103 -343.35659 0 267100 -343.35686 -343.35686 -12.170506 -19.362817 -9.3844388 -7.7642609 -343.35686 0 267200 -343.35688 -343.35688 -0.97087331 -1.7997508 -0.8839601 -0.22890907 -343.35688 0 267300 -343.35688 -343.35688 0.14840761 0.83604114 0.29425287 -0.68507116 -343.35688 0 267400 -343.35688 -343.35688 -0.05000889 -0.037771838 -0.015607181 -0.096647651 -343.35688 0 267500 -343.35688 -343.35688 -0.2762217 -0.50602117 -0.30549563 -0.017148301 -343.35688 0 267600 -343.35688 -343.35688 0.012012604 0.0041509665 0.012266565 0.01962028 -343.35688 0 267634 -343.35688 -343.35688 0.019436857 0.02376472 -0.0062257209 0.040771572 -343.35688 0 Loop time of 2.11038 on 1 procs for 578 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.356590406 -343.356876573 -343.356876573 Force two-norm initial, final = 0.292556 5.90936e-05 Force max component initial, final = 0.262976 5.01599e-05 Final line search alpha, max atom move = 1 5.01599e-05 Iterations, force evaluations = 578 1156 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8863 | 1.8863 | 1.8863 | 0.0 | 89.38 Neigh | 0.075661 | 0.075661 | 0.075661 | 0.0 | 3.59 Comm | 0.039714 | 0.039714 | 0.039714 | 0.0 | 1.88 Output | 0.00016499 | 0.00016499 | 0.00016499 | 0.0 | 0.01 Modify | 0.0010881 | 0.0010881 | 0.0010881 | 0.0 | 0.05 Other | | 0.1074 | | | 5.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5877 ave 5877 max 5877 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35770 ave 35770 max 35770 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35770 Ave neighs/atom = 308.362 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 : 267634 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 267634 -343.3526 -343.3526 16.0597 -2.2697968 2.3488621 48.100034 -343.3526 0 267700 -343.35263 -343.35263 0.45923364 2.3442899 -1.1845112 0.21792227 -343.35263 0 267800 -343.35263 -343.35263 -2.3457194 -3.5636935 -1.5359253 -1.9375395 -343.35263 0 267900 -343.35263 -343.35263 1.3233636 1.5038711 0.91196645 1.5542533 -343.35263 0 268000 -343.35263 -343.35263 -0.021901828 -0.11599782 -0.013678423 0.063970762 -343.35263 0 268100 -343.35263 -343.35263 0.057634694 0.0076008317 0.23417806 -0.068874808 -343.35263 0 268200 -343.35263 -343.35263 0.012274884 0.0087914253 0.0023484277 0.025684799 -343.35263 0 268300 -343.35263 -343.35263 0.00055736968 0.0016124867 0.00084448014 -0.0007848578 -343.35263 0 268400 -343.35263 -343.35263 9.5442056e-08 4.8257593e-06 -9.0749922e-06 4.5355591e-06 -343.35263 0 268423 -343.35263 -343.35263 1.0069355e-10 -1.9484535e-10 -5.0726295e-09 5.5695555e-09 -343.35263 0 Loop time of 2.79189 on 1 procs for 789 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.352598939 -343.352628447 -343.352628447 Force two-norm initial, final = 0.0637238 2.80945e-11 Force max component initial, final = 0.0591807 6.85261e-12 Final line search alpha, max atom move = 1 6.85261e-12 Iterations, force evaluations = 789 1578 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5673 | 2.5673 | 2.5673 | 0.0 | 91.96 Neigh | 0.027484 | 0.027484 | 0.027484 | 0.0 | 0.98 Comm | 0.049245 | 0.049245 | 0.049245 | 0.0 | 1.76 Output | 0.00023723 | 0.00023723 | 0.00023723 | 0.0 | 0.01 Modify | 0.0015042 | 0.0015042 | 0.0015042 | 0.0 | 0.05 Other | | 0.1461 | | | 5.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5877 ave 5877 max 5877 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35770 ave 35770 max 35770 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35770 Ave neighs/atom = 308.362 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 : 268423 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 268423 -343.37345 -343.37345 -48.518708 41.041156 -3.665456 -182.93182 -343.37345 0 268500 -343.37361 -343.37361 1.1196401 1.0479735 -0.089320603 2.4002673 -343.37361 0 268600 -343.37362 -343.37362 -1.2530163 -2.2783294 1.4565171 -2.9372367 -343.37362 0 268700 -343.37362 -343.37362 0.26293038 0.70151422 -0.4152445 0.50252141 -343.37362 0 268800 -343.37362 -343.37362 -0.051074935 -0.051598732 -0.07904234 -0.022583734 -343.37362 0 268900 -343.37362 -343.37362 0.00075508309 -0.00067688562 0.0027454438 0.00019669111 -343.37362 0 269000 -343.37362 -343.37362 -1.7490397e-05 -2.5885508e-05 4.6160109e-05 -7.2745793e-05 -343.37362 0 269100 -343.37362 -343.37362 -6.350412e-06 -1.807124e-06 -1.0775872e-05 -6.4682398e-06 -343.37362 0 269200 -343.37362 -343.37362 1.1519332e-08 1.3895642e-08 8.1766953e-09 1.2485659e-08 -343.37362 0 269300 -343.37362 -343.37362 -1.2464943e-09 7.7237116e-11 -2.242932e-09 -1.573788e-09 -343.37362 0 269329 -343.37362 -343.37362 -1.6267986e-09 -2.161814e-09 -2.6118665e-09 -1.0671527e-10 -343.37362 0 Loop time of 3.23192 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 = -343.373449721 -343.373616109 -343.373616109 Force two-norm initial, final = 0.237696 4.64974e-12 Force max component initial, final = 0.225078 3.21345e-12 Final line search alpha, max atom move = 1 3.21345e-12 Iterations, force evaluations = 906 1812 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.9464 | 2.9464 | 2.9464 | 0.0 | 91.17 Neigh | 0.057626 | 0.057626 | 0.057626 | 0.0 | 1.78 Comm | 0.058359 | 0.058359 | 0.058359 | 0.0 | 1.81 Output | 0.00028062 | 0.00028062 | 0.00028062 | 0.0 | 0.01 Modify | 0.00175 | 0.00175 | 0.00175 | 0.0 | 0.05 Other | | 0.1675 | | | 5.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5877 ave 5877 max 5877 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35758 ave 35758 max 35758 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35758 Ave neighs/atom = 308.259 Neighbor list builds = 50 Dangerous builds = 36 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 269329 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 269329 -343.41877 -343.41877 -83.600527 107.81564 -0.34916016 -358.26806 -343.41877 0 269400 -343.41945 -343.41945 -1.4266045 -3.1856125 10.26081 -11.355011 -343.41945 0 269500 -343.41946 -343.41946 0.95811493 0.19786505 0.76978209 1.9066977 -343.41946 0 269600 -343.41946 -343.41946 0.82506105 0.74935703 1.185019 0.54080708 -343.41946 0 269700 -343.41946 -343.41946 0.015373271 0.043113436 0.023461088 -0.020454712 -343.41946 0 269800 -343.41946 -343.41946 0.041253945 0.00077877913 0.067932921 0.055050136 -343.41946 0 269900 -343.41946 -343.41946 0.0023683939 -0.012196805 0.028701424 -0.009399437 -343.41946 0 270000 -343.41946 -343.41946 0.00022191609 8.0873446e-05 0.0019257251 -0.0013408503 -343.41946 0 270069 -343.41946 -343.41946 5.5478259e-06 -1.2913637e-05 -3.5667087e-05 6.5224201e-05 -343.41946 0 Loop time of 2.73767 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 = -343.418769509 -343.419462181 -343.419462181 Force two-norm initial, final = 0.475344 8.7471e-07 Force max component initial, final = 0.440782 1.97154e-07 Final line search alpha, max atom move = 1 1.97154e-07 Iterations, force evaluations = 740 1480 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4743 | 2.4743 | 2.4743 | 0.0 | 90.38 Neigh | 0.071303 | 0.071303 | 0.071303 | 0.0 | 2.60 Comm | 0.049222 | 0.049222 | 0.049222 | 0.0 | 1.80 Output | 0.00021815 | 0.00021815 | 0.00021815 | 0.0 | 0.01 Modify | 0.0013657 | 0.0013657 | 0.0013657 | 0.0 | 0.05 Other | | 0.1413 | | | 5.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5869 ave 5869 max 5869 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35734 ave 35734 max 35734 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35734 Ave neighs/atom = 308.052 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 : 270069 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 270069 -343.48817 -343.48817 -125.5372 163.84022 1.6866456 -542.13847 -343.48817 0 270100 -343.48965 -343.48965 61.315963 54.795291 87.650508 41.502091 -343.48965 0 270200 -343.48976 -343.48976 -3.7591325 -4.8660615 -2.0329323 -4.3784038 -343.48976 0 270300 -343.48976 -343.48976 0.77958655 0.79163808 0.81226508 0.7348565 -343.48976 0 270400 -343.48976 -343.48976 -0.20287053 -0.11980029 -0.093629747 -0.39518154 -343.48976 0 270500 -343.48976 -343.48976 -0.024724134 0.090399459 -0.1632552 -0.0013166637 -343.48976 0 270600 -343.48976 -343.48976 -0.0013338073 -0.00034058495 -0.00011013688 -0.0035507 -343.48976 0 270700 -343.48976 -343.48976 0.0025032502 0.0034690866 0.0047051012 -0.00066443719 -343.48976 0 270800 -343.48976 -343.48976 -9.649743e-05 -7.9061213e-05 -0.00011289984 -9.7531234e-05 -343.48976 0 270900 -343.48976 -343.48976 2.5247653e-09 4.1349268e-08 3.4154959e-08 -6.7929931e-08 -343.48976 0 270965 -343.48976 -343.48976 9.9988617e-09 5.468063e-09 1.7558703e-08 6.9698196e-09 -343.48976 0 Loop time of 3.24877 on 1 procs for 896 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.488165834 -343.489758604 -343.489758604 Force two-norm initial, final = 0.71938 3.12932e-11 Force max component initial, final = 0.666923 2.15974e-11 Final line search alpha, max atom move = 1 2.15974e-11 Iterations, force evaluations = 896 1792 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.9216 | 2.9216 | 2.9216 | 0.0 | 89.93 Neigh | 0.098249 | 0.098249 | 0.098249 | 0.0 | 3.02 Comm | 0.06063 | 0.06063 | 0.06063 | 0.0 | 1.87 Output | 0.00027823 | 0.00027823 | 0.00027823 | 0.0 | 0.01 Modify | 0.001693 | 0.001693 | 0.001693 | 0.0 | 0.05 Other | | 0.1663 | | | 5.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5871 ave 5871 max 5871 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35727 ave 35727 max 35727 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35727 Ave neighs/atom = 307.991 Neighbor list builds = 86 Dangerous builds = 57 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 270965 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 270965 -343.58094 -343.58094 -156.55965 225.07643 4.8555903 -699.61096 -343.58094 0 271000 -343.58354 -343.58354 -28.675588 -26.040385 -22.841125 -37.145255 -343.58354 0 271100 -343.5837 -343.5837 -3.8382059 3.7394036 -1.0200696 -14.233952 -343.5837 0 271200 -343.58371 -343.58371 3.0773531 3.2946187 4.5217934 1.4156471 -343.58371 0 271300 -343.58371 -343.58371 1.419028 0.56415045 -0.13776125 3.8306948 -343.58371 0 271400 -343.58371 -343.58371 -0.22629217 0.047221655 0.094840581 -0.82093875 -343.58371 0 271500 -343.58371 -343.58371 0.41481579 0.553456 0.66347621 0.027515145 -343.58371 0 271600 -343.58371 -343.58371 -0.14514287 -0.2964769 -0.18930023 0.050348517 -343.58371 0 271700 -343.58371 -343.58371 -0.064089858 -0.040905726 -0.17465705 0.023293206 -343.58371 0 271800 -343.58371 -343.58371 0.005403395 0.007549935 -0.00038833436 0.0090485842 -343.58371 0 271900 -343.58371 -343.58371 0.0017779138 0.002938154 0.0015682846 0.00082730287 -343.58371 0 271961 -343.58371 -343.58371 -0.00023698209 -0.00073159127 -0.0014365466 0.0014571916 -343.58371 0 Loop time of 3.73686 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 = -343.580943652 -343.583712784 -343.583712784 Force two-norm initial, final = 0.934208 2.74623e-06 Force max component initial, final = 0.860491 1.79238e-06 Final line search alpha, max atom move = 1 1.79238e-06 Iterations, force evaluations = 996 1992 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.2453 | 3.2453 | 3.2453 | 0.0 | 86.85 Neigh | 0.22816 | 0.22816 | 0.22816 | 0.0 | 6.11 Comm | 0.075347 | 0.075347 | 0.075347 | 0.0 | 2.02 Output | 0.00029731 | 0.00029731 | 0.00029731 | 0.0 | 0.01 Modify | 0.0018957 | 0.0018957 | 0.0018957 | 0.0 | 0.05 Other | | 0.1858 | | | 4.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5872 ave 5872 max 5872 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35748 ave 35748 max 35748 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35748 Ave neighs/atom = 308.172 Neighbor list builds = 200 Dangerous builds = 135 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 271961 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 271961 -343.69587 -343.69587 -190.76894 268.86826 14.091705 -855.2668 -343.69587 0 272000 -343.69977 -343.69977 -124.93839 -29.592704 -132.93224 -212.29023 -343.69977 0 272100 -343.70004 -343.70004 1.7898822 10.447633 0.7200247 -5.7980108 -343.70004 0 272200 -343.70006 -343.70006 3.8003843 0.89066752 4.5018603 6.0086251 -343.70006 0 272300 -343.70006 -343.70006 -0.14072888 0.68519092 -1.3820289 0.27465138 -343.70006 0 272400 -343.70006 -343.70006 -0.2738582 -0.19980025 -0.081242808 -0.54053155 -343.70006 0 272500 -343.70006 -343.70006 -0.19443686 0.030646342 -0.18035557 -0.43360136 -343.70006 0 272600 -343.70006 -343.70006 -0.16940489 -0.2290366 -0.17373969 -0.10543838 -343.70006 0 272700 -343.70006 -343.70006 -0.22544661 -0.23029311 -0.45288919 0.0068424688 -343.70006 0 272800 -343.70006 -343.70006 0.010748019 -0.0076755638 -0.0019518659 0.041871487 -343.70006 0 272804 -343.70006 -343.70006 0.011516103 0.02389332 0.03417631 -0.023521321 -343.70006 0 Loop time of 3.0755 on 1 procs for 843 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.695871934 -343.70005614 -343.70005614 Force two-norm initial, final = 1.13965 8.33094e-05 Force max component initial, final = 1.05171 4.20176e-05 Final line search alpha, max atom move = 1 4.20176e-05 Iterations, force evaluations = 843 1686 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.7465 | 2.7465 | 2.7465 | 0.0 | 89.30 Neigh | 0.11191 | 0.11191 | 0.11191 | 0.0 | 3.64 Comm | 0.058269 | 0.058269 | 0.058269 | 0.0 | 1.89 Output | 0.00032163 | 0.00032163 | 0.00032163 | 0.0 | 0.01 Modify | 0.0016134 | 0.0016134 | 0.0016134 | 0.0 | 0.05 Other | | 0.1569 | | | 5.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5881 ave 5881 max 5881 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35788 ave 35788 max 35788 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35788 Ave neighs/atom = 308.517 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 : 272804 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 272804 -343.83091 -343.83091 -222.34531 299.1457 27.664665 -993.84631 -343.83091 0 272900 -343.83645 -343.83645 12.605624 37.223505 -27.964775 28.558142 -343.83645 0 273000 -343.8366 -343.8366 -0.03652964 -0.93130004 -0.10198143 0.92369255 -343.8366 0 273100 -343.8366 -343.8366 0.88566434 1.0769391 1.9798485 -0.39979452 -343.8366 0 273200 -343.83661 -343.83661 0.078168462 -0.23249562 -0.10147479 0.5684758 -343.83661 0 273300 -343.83661 -343.83661 -0.088601427 -0.08639844 -0.017606086 -0.16179975 -343.83661 0 273400 -343.83661 -343.83661 -0.0058191369 -0.022975712 -0.01078371 0.016302011 -343.83661 0 273500 -343.83661 -343.83661 0.02386753 0.025035159 0.034235764 0.012331667 -343.83661 0 273600 -343.83661 -343.83661 1.1508018e-05 -8.5934612e-05 -9.1556207e-05 0.00021201487 -343.83661 0 273700 -343.83661 -343.83661 3.467562e-07 2.643187e-07 -5.8987484e-07 1.3658247e-06 -343.83661 0 273800 -343.83661 -343.83661 7.7338233e-08 6.9017741e-09 -5.371382e-08 2.7882674e-07 -343.83661 0 273805 -343.83661 -343.83661 2.8781358e-08 -6.2756753e-07 -2.3005139e-07 9.43963e-07 -343.83661 0 Loop time of 3.66949 on 1 procs for 1001 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.830906848 -343.836605408 -343.836605408 Force two-norm initial, final = 1.31956 1.44046e-09 Force max component initial, final = 1.22178 1.16058e-09 Final line search alpha, max atom move = 1 1.16058e-09 Iterations, force evaluations = 1001 2002 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.2584 | 3.2584 | 3.2584 | 0.0 | 88.80 Neigh | 0.15302 | 0.15302 | 0.15302 | 0.0 | 4.17 Comm | 0.07032 | 0.07032 | 0.07032 | 0.0 | 1.92 Output | 0.0003047 | 0.0003047 | 0.0003047 | 0.0 | 0.01 Modify | 0.0018761 | 0.0018761 | 0.0018761 | 0.0 | 0.05 Other | | 0.1856 | | | 5.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5873 ave 5873 max 5873 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35823 ave 35823 max 35823 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35823 Ave neighs/atom = 308.819 Neighbor list builds = 134 Dangerous builds = 74 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 273805 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 273805 -343.98282 -343.98282 -247.2652 309.28483 35.605099 -1086.6855 -343.98282 0 273900 -343.98978 -343.98978 -39.317184 -50.128905 -0.73307035 -67.089576 -343.98978 0 274000 -343.98987 -343.98987 -0.38896024 -0.74131377 -0.45946707 0.033900106 -343.98987 0 274100 -343.98987 -343.98987 -0.27303374 -0.054120674 0.2876338 -1.0526143 -343.98987 0 274200 -343.98987 -343.98987 -0.018892738 -0.047368525 -0.1395209 0.13021121 -343.98987 0 274300 -343.98987 -343.98987 -0.019403363 -0.047923692 -0.12149296 0.11120656 -343.98987 0 274400 -343.98987 -343.98987 0.03396333 0.05779178 0.07517822 -0.031080009 -343.98987 0 274500 -343.98987 -343.98987 -0.042745569 -0.18454715 -0.2259652 0.28227564 -343.98987 0 274598 -343.98987 -343.98987 -0.018425638 -0.023897872 -0.018863102 -0.012515939 -343.98987 0 Loop time of 2.90724 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 = -343.982824403 -343.989867242 -343.989867242 Force two-norm initial, final = 1.4381 4.1067e-05 Force max component initial, final = 1.33551 2.93543e-05 Final line search alpha, max atom move = 1 2.93543e-05 Iterations, force evaluations = 793 1586 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5796 | 2.5796 | 2.5796 | 0.0 | 88.73 Neigh | 0.12266 | 0.12266 | 0.12266 | 0.0 | 4.22 Comm | 0.056045 | 0.056045 | 0.056045 | 0.0 | 1.93 Output | 0.00020838 | 0.00020838 | 0.00020838 | 0.0 | 0.01 Modify | 0.0014949 | 0.0014949 | 0.0014949 | 0.0 | 0.05 Other | | 0.1472 | | | 5.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5881 ave 5881 max 5881 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35823 ave 35823 max 35823 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35823 Ave neighs/atom = 308.819 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 : 274598 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 274598 -344.14664 -344.14664 -269.3888 297.52288 55.387243 -1161.0765 -344.14664 0 274600 -344.14725 -344.14725 -211.57354 -339.52007 -285.08197 -10.118594 -344.14725 0 274700 -344.15466 -344.15466 -21.16723 -22.789436 -11.354677 -29.357578 -344.15466 0 274800 -344.15475 -344.15475 1.7901956 -0.43416271 3.8653732 1.9393763 -344.15475 0 274900 -344.15476 -344.15476 0.14575675 1.0834105 -0.84879246 0.20265217 -344.15476 0 275000 -344.15476 -344.15476 -0.13236676 -0.041050554 -0.85763667 0.50158693 -344.15476 0 275100 -344.15476 -344.15476 -0.10056536 -0.15542872 -0.12638454 -0.019882811 -344.15476 0 275200 -344.15476 -344.15476 0.0034747939 -0.031137003 0.17422942 -0.13266803 -344.15476 0 275300 -344.15476 -344.15476 0.081148681 0.07896073 0.088627302 0.075858012 -344.15476 0 275400 -344.15476 -344.15476 -0.0033343186 -0.0025917516 -0.0038185266 -0.0035926775 -344.15476 0 275500 -344.15476 -344.15476 -3.0693408e-05 -0.00015739611 0.0004207432 -0.00035542732 -344.15476 0 275504 -344.15476 -344.15476 -7.1039255e-06 -9.3224699e-06 -9.2374207e-05 8.0384901e-05 -344.15476 0 Loop time of 3.32812 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 = -344.146642732 -344.154759941 -344.154759941 Force two-norm initial, final = 1.52658 1.63137e-07 Force max component initial, final = 1.42646 1.13456e-07 Final line search alpha, max atom move = 1 1.13456e-07 Iterations, force evaluations = 906 1812 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.9458 | 2.9458 | 2.9458 | 0.0 | 88.51 Neigh | 0.14665 | 0.14665 | 0.14665 | 0.0 | 4.41 Comm | 0.064601 | 0.064601 | 0.064601 | 0.0 | 1.94 Output | 0.00034928 | 0.00034928 | 0.00034928 | 0.0 | 0.01 Modify | 0.0017035 | 0.0017035 | 0.0017035 | 0.0 | 0.05 Other | | 0.169 | | | 5.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5881 ave 5881 max 5881 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35823 ave 35823 max 35823 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35823 Ave neighs/atom = 308.819 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 : 275504 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 275504 -344.31573 -344.31573 -273.43739 265.3995 86.575059 -1172.2867 -344.31573 0 275600 -344.32399 -344.32399 10.18429 6.3136439 7.3696793 16.869548 -344.32399 0 275700 -344.32423 -344.32423 -9.9710673 -26.337617 -3.5621195 -0.013465157 -344.32423 0 275800 -344.32423 -344.32423 1.6342121 2.4575719 -0.30780288 2.7528673 -344.32423 0 275900 -344.32423 -344.32423 -2.1547785 -3.5224124 0.2778942 -3.2198173 -344.32423 0 276000 -344.32423 -344.32423 -0.33960985 -0.23531565 -0.20195178 -0.58156213 -344.32423 0 276100 -344.32423 -344.32423 0.073714633 0.15431089 0.12600764 -0.059174634 -344.32423 0 276200 -344.32423 -344.32423 0.037376761 0.14900463 0.096077488 -0.13295183 -344.32423 0 276300 -344.32423 -344.32423 0.038169514 0.0074455371 -0.0046072013 0.11167021 -344.32423 0 276315 -344.32423 -344.32423 0.0089812248 0.028598849 -0.015257047 0.013601872 -344.32423 0 Loop time of 3.06071 on 1 procs for 811 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -344.315731648 -344.324232115 -344.324232115 Force two-norm initial, final = 1.53444 4.37805e-05 Force max component initial, final = 1.43973 3.51036e-05 Final line search alpha, max atom move = 1 3.51036e-05 Iterations, force evaluations = 811 1622 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.6356 | 2.6356 | 2.6356 | 0.0 | 86.11 Neigh | 0.20876 | 0.20876 | 0.20876 | 0.0 | 6.82 Comm | 0.063163 | 0.063163 | 0.063163 | 0.0 | 2.06 Output | 0.00026345 | 0.00026345 | 0.00026345 | 0.0 | 0.01 Modify | 0.0015702 | 0.0015702 | 0.0015702 | 0.0 | 0.05 Other | | 0.1514 | | | 4.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5881 ave 5881 max 5881 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35838 ave 35838 max 35838 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35838 Ave neighs/atom = 308.948 Neighbor list builds = 183 Dangerous builds = 122 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 276315 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 276315 -344.48144 -344.48144 -263.95246 212.6754 120.01593 -1124.5487 -344.48144 0 276400 -344.48936 -344.48936 18.729568 33.619158 4.3385758 18.230972 -344.48936 0 276500 -344.48947 -344.48947 4.8165889 -0.12344254 4.1467916 10.426418 -344.48947 0 276600 -344.48948 -344.48948 -1.8719168 -1.6225221 -1.3393238 -2.6539044 -344.48948 0 276700 -344.48948 -344.48948 0.035300584 0.21486722 -0.33243178 0.22346631 -344.48948 0 276800 -344.48948 -344.48948 0.1811956 0.96985593 0.49458071 -0.92084983 -344.48948 0 276900 -344.48948 -344.48948 -0.00057979714 -0.00094258046 6.729306e-05 -0.00086410401 -344.48948 0 276937 -344.48948 -344.48948 -0.00030047362 -0.00039358666 -0.00061371395 0.00010587973 -344.48948 0 Loop time of 2.28107 on 1 procs for 622 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -344.481444574 -344.489476182 -344.489476182 Force two-norm initial, final = 1.46655 2.70079e-06 Force max component initial, final = 1.38063 7.53239e-07 Final line search alpha, max atom move = 1 7.53239e-07 Iterations, force evaluations = 622 1244 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0224 | 2.0224 | 2.0224 | 0.0 | 88.66 Neigh | 0.09735 | 0.09735 | 0.09735 | 0.0 | 4.27 Comm | 0.044157 | 0.044157 | 0.044157 | 0.0 | 1.94 Output | 0.00018501 | 0.00018501 | 0.00018501 | 0.0 | 0.01 Modify | 0.0011747 | 0.0011747 | 0.0011747 | 0.0 | 0.05 Other | | 0.1158 | | | 5.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5881 ave 5881 max 5881 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35866 ave 35866 max 35866 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35866 Ave neighs/atom = 309.19 Neighbor list builds = 86 Dangerous builds = 48 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 276937 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 276937 -344.6335 -344.6335 -245.5788 123.14351 156.09703 -1015.9769 -344.6335 0 277000 -344.63985 -344.63985 50.438787 47.886001 -71.730529 175.16089 -344.63985 0 277100 -344.64018 -344.64018 -1.8245402 0.90409091 -1.3009588 -5.0767529 -344.64018 0 277200 -344.64018 -344.64018 0.8864345 0.4997821 0.88435979 1.2751616 -344.64018 0 277300 -344.64018 -344.64018 -3.6178747 -2.0240873 -1.2303584 -7.5991784 -344.64018 0 277400 -344.64018 -344.64018 0.0024592174 0.54369613 0.31296855 -0.84928703 -344.64018 0 277500 -344.64018 -344.64018 0.055876402 0.035103275 0.020960928 0.111565 -344.64018 0 277600 -344.64018 -344.64018 -0.0010473925 0.0067999858 -0.00082670123 -0.0091154619 -344.64018 0 277700 -344.64018 -344.64018 -0.0008384932 -0.00033466586 -0.00039528477 -0.001785529 -344.64018 0 277755 -344.64018 -344.64018 8.6697687e-08 8.9694697e-08 9.1741525e-08 7.8656839e-08 -344.64018 0 Loop time of 3.0497 on 1 procs for 818 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -344.633496544 -344.640183307 -344.640183307 Force two-norm initial, final = 1.32024 6.79661e-10 Force max component initial, final = 1.24694 1.88105e-10 Final line search alpha, max atom move = 1 1.88105e-10 Iterations, force evaluations = 818 1636 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.658 | 2.658 | 2.658 | 0.0 | 87.15 Neigh | 0.17621 | 0.17621 | 0.17621 | 0.0 | 5.78 Comm | 0.061389 | 0.061389 | 0.061389 | 0.0 | 2.01 Output | 0.00025582 | 0.00025582 | 0.00025582 | 0.0 | 0.01 Modify | 0.0015607 | 0.0015607 | 0.0015607 | 0.0 | 0.05 Other | | 0.1523 | | | 4.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5879 ave 5879 max 5879 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35882 ave 35882 max 35882 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35882 Ave neighs/atom = 309.328 Neighbor list builds = 156 Dangerous builds = 96 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 277755 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 277755 -344.7609 -344.7609 -211.32862 18.064278 198.5744 -850.62453 -344.7609 0 277800 -344.76533 -344.76533 -9.9830567 -11.897331 -31.486248 13.434409 -344.76533 0 277900 -344.76558 -344.76558 -11.127106 -12.63555 -7.5388816 -13.206885 -344.76558 0 278000 -344.76559 -344.76559 -2.8108831 -2.9853358 -2.7573515 -2.6899619 -344.76559 0 278100 -344.76559 -344.76559 2.3093471 0.6964959 3.4465789 2.7849665 -344.76559 0 278200 -344.76559 -344.76559 0.39676661 0.39790078 0.40332492 0.38907414 -344.76559 0 278300 -344.76559 -344.76559 0.076746243 0.08732356 0.080624543 0.062290626 -344.76559 0 278400 -344.76559 -344.76559 -0.015176647 0.0017292222 0.035189175 -0.082448337 -344.76559 0 278500 -344.76559 -344.76559 0.0060842955 0.0032956284 0.0090729755 0.0058842825 -344.76559 0 278524 -344.76559 -344.76559 3.0749642e-05 -0.00026503808 -0.00065694723 0.0010142342 -344.76559 0 Loop time of 2.82885 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 = -344.760903733 -344.765591948 -344.765591948 Force two-norm initial, final = 1.11307 4.5386e-06 Force max component initial, final = 1.0437 1.24466e-06 Final line search alpha, max atom move = 1 1.24466e-06 Iterations, force evaluations = 769 1538 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5016 | 2.5016 | 2.5016 | 0.0 | 88.43 Neigh | 0.12722 | 0.12722 | 0.12722 | 0.0 | 4.50 Comm | 0.055146 | 0.055146 | 0.055146 | 0.0 | 1.95 Output | 0.00026345 | 0.00026345 | 0.00026345 | 0.0 | 0.01 Modify | 0.0014701 | 0.0014701 | 0.0014701 | 0.0 | 0.05 Other | | 0.1431 | | | 5.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5878 ave 5878 max 5878 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35918 ave 35918 max 35918 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35918 Ave neighs/atom = 309.638 Neighbor list builds = 112 Dangerous builds = 64 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 278524 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 278524 -344.85368 -344.85368 -145.5672 -82.46126 253.11044 -607.35078 -344.85368 0 278600 -344.8561 -344.8561 -2.5257392 -7.9806942 10.520469 -10.116993 -344.8561 0 278700 -344.85614 -344.85614 -4.9714021 -10.982286 -10.886768 6.9548482 -344.85614 0 278800 -344.85615 -344.85615 0.36954261 0.75785385 -0.13957564 0.49034961 -344.85615 0 278900 -344.85615 -344.85615 0.95366902 1.7289177 1.8032147 -0.67112534 -344.85615 0 279000 -344.85615 -344.85615 -0.013515126 -0.08398245 -0.47885217 0.52228924 -344.85615 0 279100 -344.85615 -344.85615 0.0040868849 -0.010318512 0.024034188 -0.0014550219 -344.85615 0 279200 -344.85615 -344.85615 -0.00030833085 0.00013193837 -0.000173424 -0.00088350691 -344.85615 0 279300 -344.85615 -344.85615 5.3001827e-08 2.2084151e-07 -1.1942702e-07 5.7590992e-08 -344.85615 0 279400 -344.85615 -344.85615 -2.1255681e-09 -2.127249e-08 -7.2797736e-10 1.5623763e-08 -344.85615 0 279481 -344.85615 -344.85615 -2.8384857e-09 -1.4469223e-09 -5.6316525e-09 -1.4368822e-09 -344.85615 0 Loop time of 3.50134 on 1 procs for 957 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -344.853679547 -344.856149185 -344.856149185 Force two-norm initial, final = 0.842084 8.25127e-12 Force max component initial, final = 0.745035 6.90622e-12 Final line search alpha, max atom move = 1 6.90622e-12 Iterations, force evaluations = 957 1914 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.1082 | 3.1082 | 3.1082 | 0.0 | 88.77 Neigh | 0.1451 | 0.1451 | 0.1451 | 0.0 | 4.14 Comm | 0.067727 | 0.067727 | 0.067727 | 0.0 | 1.93 Output | 0.00027442 | 0.00027442 | 0.00027442 | 0.0 | 0.01 Modify | 0.001816 | 0.001816 | 0.001816 | 0.0 | 0.05 Other | | 0.1782 | | | 5.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5886 ave 5886 max 5886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35926 ave 35926 max 35926 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35926 Ave neighs/atom = 309.707 Neighbor list builds = 128 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 : 279481 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 279481 -344.90533 -344.90533 -74.915959 -201.40181 301.24538 -324.59144 -344.90533 0 279500 -344.90601 -344.90601 -87.452287 -110.63419 -27.135614 -124.58705 -344.90601 0 279600 -344.90613 -344.90613 -3.8146834 -2.1528527 -5.6260652 -3.6651324 -344.90613 0 279700 -344.90613 -344.90613 -3.3843321 -3.3949621 0.0079341797 -6.7659685 -344.90613 0 279800 -344.90613 -344.90613 -0.0011132737 0.1741964 0.17036796 -0.34790418 -344.90613 0 279900 -344.90613 -344.90613 0.019872128 0.028859753 0.021164979 0.0095916513 -344.90613 0 279991 -344.90613 -344.90613 0.0074606041 0.012756812 0.0080354819 0.0015895183 -344.90613 0 Loop time of 1.88164 on 1 procs for 510 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -344.905329837 -344.906132024 -344.906132024 Force two-norm initial, final = 0.609099 2.04056e-05 Force max component initial, final = 0.398114 1.56471e-05 Final line search alpha, max atom move = 1 1.56471e-05 Iterations, force evaluations = 510 1020 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6578 | 1.6578 | 1.6578 | 0.0 | 88.10 Neigh | 0.09061 | 0.09061 | 0.09061 | 0.0 | 4.82 Comm | 0.037053 | 0.037053 | 0.037053 | 0.0 | 1.97 Output | 0.0001533 | 0.0001533 | 0.0001533 | 0.0 | 0.01 Modify | 0.00097108 | 0.00097108 | 0.00097108 | 0.0 | 0.05 Other | | 0.09507 | | | 5.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5886 ave 5886 max 5886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35970 ave 35970 max 35970 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35970 Ave neighs/atom = 310.086 Neighbor list builds = 80 Dangerous builds = 51 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 279991 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 279991 -344.91493 -344.91493 -13.141403 -321.08546 328.17976 -46.51851 -344.91493 0 280000 -344.91506 -344.91506 16.338728 0.38416047 27.924728 20.707297 -344.91506 0 280100 -344.91508 -344.91508 -2.9772333 -2.4714603 -5.642272 -0.81796779 -344.91508 0 280200 -344.91508 -344.91508 -2.2277365 -0.45917445 -3.6634986 -2.5605366 -344.91508 0 280300 -344.91508 -344.91508 0.059021438 -0.022002904 0.024738706 0.17432851 -344.91508 0 280400 -344.91508 -344.91508 0.013608505 0.043679367 0.0038980417 -0.0067518943 -344.91508 0 280500 -344.91508 -344.91508 -6.7926789e-05 -2.5190921e-05 -4.2809206e-05 -0.00013578024 -344.91508 0 280589 -344.91508 -344.91508 -4.4652958e-06 1.9609241e-05 5.1830952e-05 -8.483608e-05 -344.91508 0 Loop time of 2.12622 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 = -344.914929508 -344.915082726 -344.915082726 Force two-norm initial, final = 0.567002 1.24809e-07 Force max component initial, final = 0.402483 1.04045e-07 Final line search alpha, max atom move = 1 1.04045e-07 Iterations, force evaluations = 598 1196 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9461 | 1.9461 | 1.9461 | 0.0 | 91.53 Neigh | 0.029598 | 0.029598 | 0.029598 | 0.0 | 1.39 Comm | 0.03809 | 0.03809 | 0.03809 | 0.0 | 1.79 Output | 0.00020576 | 0.00020576 | 0.00020576 | 0.0 | 0.01 Modify | 0.0011368 | 0.0011368 | 0.0011368 | 0.0 | 0.05 Other | | 0.1111 | | | 5.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5886 ave 5886 max 5886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 36010 ave 36010 max 36010 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 36010 Ave neighs/atom = 310.431 Neighbor list builds = 26 Dangerous builds = 14 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 280589 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 280589 -344.88762 -344.88762 30.986851 -423.84666 347.0929 169.71431 -344.88762 0 280600 -344.88794 -344.88794 -65.673419 -79.847206 -147.74277 30.569719 -344.88794 0 280700 -344.88799 -344.88799 -1.4535668 -7.0873355 -3.1984158 5.925051 -344.88799 0 280800 -344.88799 -344.88799 -0.21742348 0.46027069 2.3012592 -3.4138003 -344.88799 0 280900 -344.888 -344.888 -0.34526476 -0.28392663 -0.14569859 -0.60616904 -344.888 0 281000 -344.888 -344.888 -0.0045309722 -0.010433989 0.0080154997 -0.011174428 -344.888 0 281100 -344.888 -344.888 0.00069147423 0.00072374635 0.00047603528 0.00087464108 -344.888 0 281200 -344.888 -344.888 -3.3922384e-06 -2.8464283e-06 -4.7508143e-06 -2.5794725e-06 -344.888 0 281300 -344.888 -344.888 2.6547001e-08 2.1387842e-08 4.5054158e-08 1.3199003e-08 -344.888 0 281306 -344.888 -344.888 1.5541413e-08 -6.6821455e-12 6.9779842e-09 3.9652937e-08 -344.888 0 Loop time of 2.61306 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 = -344.887624592 -344.887995279 -344.887995279 Force two-norm initial, final = 0.706892 5.14383e-11 Force max component initial, final = 0.519804 4.86276e-11 Final line search alpha, max atom move = 1 4.86276e-11 Iterations, force evaluations = 717 1434 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3343 | 2.3343 | 2.3343 | 0.0 | 89.33 Neigh | 0.093634 | 0.093634 | 0.093634 | 0.0 | 3.58 Comm | 0.049778 | 0.049778 | 0.049778 | 0.0 | 1.90 Output | 0.00025463 | 0.00025463 | 0.00025463 | 0.0 | 0.01 Modify | 0.0013731 | 0.0013731 | 0.0013731 | 0.0 | 0.05 Other | | 0.1337 | | | 5.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5886 ave 5886 max 5886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35998 ave 35998 max 35998 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35998 Ave neighs/atom = 310.328 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 : 281306 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 281306 -344.82731 -344.82731 99.718718 1.2496702 -107.99012 405.8966 -344.82731 0 281400 -344.82837 -344.82837 -3.2081686 -5.818022 6.3517287 -10.158213 -344.82837 0 281500 -344.82838 -344.82838 1.6255918 5.1646399 6.4910615 -6.778926 -344.82838 0 281600 -344.82838 -344.82838 0.41844983 0.38611687 0.31614329 0.55308932 -344.82838 0 281700 -344.82838 -344.82838 -0.05025745 -0.0040645978 -0.067556641 -0.079151113 -344.82838 0 281703 -344.82838 -344.82838 -0.0043402833 -0.0046480554 -0.0020225109 -0.0063502836 -344.82838 0 Loop time of 1.47753 on 1 procs for 397 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -344.82731304 -344.828383499 -344.828383499 Force two-norm initial, final = 0.536031 1.2246e-05 Force max component initial, final = 0.497806 7.78752e-06 Final line search alpha, max atom move = 1 7.78752e-06 Iterations, force evaluations = 397 794 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3033 | 1.3033 | 1.3033 | 0.0 | 88.21 Neigh | 0.070621 | 0.070621 | 0.070621 | 0.0 | 4.78 Comm | 0.02875 | 0.02875 | 0.02875 | 0.0 | 1.95 Output | 0.00012469 | 0.00012469 | 0.00012469 | 0.0 | 0.01 Modify | 0.00074458 | 0.00074458 | 0.00074458 | 0.0 | 0.05 Other | | 0.07399 | | | 5.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5886 ave 5886 max 5886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35950 ave 35950 max 35950 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35950 Ave neighs/atom = 309.914 Neighbor list builds = 62 Dangerous builds = 34 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 281703 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 281703 -344.76126 -344.76126 113.40746 -441.49791 312.20124 469.51904 -344.76126 0 281800 -344.76274 -344.76274 -1.6894115 0.66735865 -1.3805009 -4.3550923 -344.76274 0 281900 -344.76275 -344.76275 -0.92336323 -1.8973052 -1.5363872 0.66360269 -344.76275 0 282000 -344.76275 -344.76275 -0.70013092 -1.3155159 -0.28368262 -0.50119422 -344.76275 0 282100 -344.76275 -344.76275 0.0005139361 0.0039132306 0.0050478726 -0.0074192949 -344.76275 0 282200 -344.76275 -344.76275 -3.5550737e-05 -0.00058315707 0.00051810873 -4.1603868e-05 -344.76275 0 282300 -344.76275 -344.76275 -4.0275795e-07 -1.4796391e-05 -3.7969944e-07 1.3967816e-05 -344.76275 0 282384 -344.76275 -344.76275 2.4327235e-07 1.9707279e-07 2.3195591e-07 3.0078834e-07 -344.76275 0 Loop time of 2.47796 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 = -344.761264804 -344.762746301 -344.762746301 Force two-norm initial, final = 0.893992 6.55999e-10 Force max component initial, final = 0.575892 3.68897e-10 Final line search alpha, max atom move = 1 3.68897e-10 Iterations, force evaluations = 681 1362 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2159 | 2.2159 | 2.2159 | 0.0 | 89.42 Neigh | 0.086492 | 0.086492 | 0.086492 | 0.0 | 3.49 Comm | 0.047143 | 0.047143 | 0.047143 | 0.0 | 1.90 Output | 0.00020337 | 0.00020337 | 0.00020337 | 0.0 | 0.01 Modify | 0.0012937 | 0.0012937 | 0.0012937 | 0.0 | 0.05 Other | | 0.127 | | | 5.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5886 ave 5886 max 5886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35938 ave 35938 max 35938 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35938 Ave neighs/atom = 309.81 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 : 282384 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 282384 -344.68062 -344.68062 124.09615 -466.97555 295.08482 544.17919 -344.68062 0 282400 -344.68234 -344.68234 66.861161 -4.2654827 144.1045 60.744462 -344.68234 0 282500 -344.68265 -344.68265 1.1427614 13.800089 -7.3243991 -3.0474056 -344.68265 0 282600 -344.68266 -344.68266 0.15062212 -0.60482128 -1.585171 2.6418586 -344.68266 0 282700 -344.68266 -344.68266 -0.31101752 -0.54267119 -0.45260741 0.062226029 -344.68266 0 282800 -344.68266 -344.68266 -0.0064224332 -0.037054584 0.0085883011 0.0091989836 -344.68266 0 282884 -344.68266 -344.68266 -0.0071796288 0.007697986 -0.010926974 -0.018309899 -344.68266 0 Loop time of 1.85337 on 1 procs for 500 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -344.680623176 -344.68265827 -344.68265827 Force two-norm initial, final = 0.972314 2.79198e-05 Force max component initial, final = 0.667545 2.24582e-05 Final line search alpha, max atom move = 1 2.24582e-05 Iterations, force evaluations = 500 1000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6278 | 1.6278 | 1.6278 | 0.0 | 87.83 Neigh | 0.094707 | 0.094707 | 0.094707 | 0.0 | 5.11 Comm | 0.036573 | 0.036573 | 0.036573 | 0.0 | 1.97 Output | 0.00014997 | 0.00014997 | 0.00014997 | 0.0 | 0.01 Modify | 0.00095272 | 0.00095272 | 0.00095272 | 0.0 | 0.05 Other | | 0.09318 | | | 5.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5887 ave 5887 max 5887 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35922 ave 35922 max 35922 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35922 Ave neighs/atom = 309.672 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 : 282884 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 282884 -344.59608 -344.59608 138.97499 -441.22408 266.65308 591.49597 -344.59608 0 282900 -344.59797 -344.59797 110.22777 94.803384 -110.12196 346.00188 -344.59797 0 283000 -344.59831 -344.59831 -2.6754194 7.4934479 -5.2849645 -10.234742 -344.59831 0 283100 -344.59832 -344.59832 0.7736816 0.73858336 0.86509417 0.71736726 -344.59832 0 283200 -344.59832 -344.59832 -0.15460435 -0.13534899 -0.12782267 -0.20064138 -344.59832 0 283300 -344.59832 -344.59832 -0.024170354 0.067077921 -0.10228917 -0.037299809 -344.59832 0 283400 -344.59832 -344.59832 0.078129632 -0.058608441 0.20980619 0.083191151 -344.59832 0 283500 -344.59832 -344.59832 -0.025726049 -0.080438918 0.0045494176 -0.0012886459 -344.59832 0 283600 -344.59832 -344.59832 -0.0024502798 0.0060148316 0.001774384 -0.015140055 -344.59832 0 283700 -344.59832 -344.59832 -0.00010539672 3.4371873e-05 -0.0001945481 -0.00015601395 -344.59832 0 283800 -344.59832 -344.59832 -5.7243171e-07 1.115588e-07 -1.9267763e-06 9.7922385e-08 -344.59832 0 283900 -344.59832 -344.59832 1.3615998e-08 5.5446343e-08 -6.1549057e-09 -8.4434428e-09 -344.59832 0 284000 -344.59832 -344.59832 2.5467888e-09 3.8078195e-09 3.5702448e-09 2.6230207e-10 -344.59832 0 284100 -344.59832 -344.59832 -8.2079113e-10 1.9904689e-09 -4.2268e-09 -2.2604222e-10 -344.59832 0 284149 -344.59832 -344.59832 1.8020193e-09 -3.5801479e-09 5.3999428e-09 3.586263e-09 -344.59832 0 Loop time of 4.55184 on 1 procs for 1265 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -344.596076548 -344.59832007 -344.59832007 Force two-norm initial, final = 0.985981 9.19393e-12 Force max component initial, final = 0.725686 6.62482e-12 Final line search alpha, max atom move = 1 6.62482e-12 Iterations, force evaluations = 1265 2530 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.1175 | 4.1175 | 4.1175 | 0.0 | 90.46 Neigh | 0.11207 | 0.11207 | 0.11207 | 0.0 | 2.46 Comm | 0.084174 | 0.084174 | 0.084174 | 0.0 | 1.85 Output | 0.00042748 | 0.00042748 | 0.00042748 | 0.0 | 0.01 Modify | 0.0024333 | 0.0024333 | 0.0024333 | 0.0 | 0.05 Other | | 0.2353 | | | 5.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5887 ave 5887 max 5887 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35902 ave 35902 max 35902 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35902 Ave neighs/atom = 309.5 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 : 284149 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 284149 -344.51628 -344.51628 147.44675 -388.44599 241.96827 588.81796 -344.51628 0 284200 -344.51827 -344.51827 1.9210973 -11.827682 7.8160383 9.7749358 -344.51827 0 284300 -344.51835 -344.51835 2.7980475 2.7561586 2.3459912 3.2919927 -344.51835 0 284400 -344.51835 -344.51835 -1.1241276 -1.2269489 -1.5929713 -0.55246264 -344.51835 0 284500 -344.51835 -344.51835 -0.21714313 -0.14219239 -0.28966506 -0.21957194 -344.51835 0 284600 -344.51835 -344.51835 0.72488154 0.39390996 0.80613801 0.97459665 -344.51835 0 284700 -344.51835 -344.51835 -0.0051576111 -0.014100757 0.010389931 -0.011762008 -344.51835 0 284800 -344.51835 -344.51835 -0.00667961 0.015911989 0.0057373758 -0.041688195 -344.51835 0 284900 -344.51835 -344.51835 -0.0010010587 -0.0017462138 -0.00033553556 -0.00092142679 -344.51835 0 285000 -344.51835 -344.51835 -6.0327009e-10 -6.8846091e-09 -4.7932441e-09 9.868043e-09 -344.51835 0 285100 -344.51835 -344.51835 -4.1548767e-09 -1.3607719e-08 1.1073283e-08 -9.9301941e-09 -344.51835 0 285140 -344.51835 -344.51835 -2.0874042e-09 -2.4443515e-09 -1.0474695e-09 -2.7703917e-09 -344.51835 0 Loop time of 3.58602 on 1 procs for 991 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -344.516275072 -344.518348666 -344.518348666 Force two-norm initial, final = 0.937536 7.21931e-12 Force max component initial, final = 0.722508 3.39906e-12 Final line search alpha, max atom move = 1 3.39906e-12 Iterations, force evaluations = 991 1982 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.2245 | 3.2245 | 3.2245 | 0.0 | 89.92 Neigh | 0.10734 | 0.10734 | 0.10734 | 0.0 | 2.99 Comm | 0.067216 | 0.067216 | 0.067216 | 0.0 | 1.87 Output | 0.00031042 | 0.00031042 | 0.00031042 | 0.0 | 0.01 Modify | 0.0019472 | 0.0019472 | 0.0019472 | 0.0 | 0.05 Other | | 0.1847 | | | 5.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5888 ave 5888 max 5888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35886 ave 35886 max 35886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35886 Ave neighs/atom = 309.362 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 : 285140 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 285140 -344.44768 -344.44768 125.0671 -319.70484 192.75983 502.1463 -344.44768 0 285200 -344.4492 -344.4492 -3.1553548 -3.5655282 -4.652829 -1.2477073 -344.4492 0 285300 -344.44923 -344.44923 -0.49296511 0.42880563 -0.94956558 -0.95813539 -344.44923 0 285400 -344.44923 -344.44923 -0.11014275 -0.061331811 -0.010136684 -0.25895975 -344.44923 0 285500 -344.44923 -344.44923 0.0041047948 -0.02893049 0.069698964 -0.02845409 -344.44923 0 285600 -344.44923 -344.44923 -0.15293675 -0.32922331 0.012227112 -0.14181406 -344.44923 0 285700 -344.44923 -344.44923 -0.013223462 -0.0107912 -0.0097262053 -0.019152981 -344.44923 0 285800 -344.44923 -344.44923 0.00082771845 0.002134208 -0.00083093793 0.0011798853 -344.44923 0 285900 -344.44923 -344.44923 -1.5121609e-05 -1.3098158e-05 -1.2365339e-05 -1.990133e-05 -344.44923 0 285989 -344.44923 -344.44923 -3.2772098e-08 -2.7699896e-08 -4.0237085e-08 -3.0379314e-08 -344.44923 0 Loop time of 3.05059 on 1 procs for 849 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -344.447684732 -344.449231547 -344.449231547 Force two-norm initial, final = 0.787807 1.06247e-10 Force max component initial, final = 0.616253 4.93778e-11 Final line search alpha, max atom move = 1 4.93778e-11 Iterations, force evaluations = 849 1698 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.7736 | 2.7736 | 2.7736 | 0.0 | 90.92 Neigh | 0.062073 | 0.062073 | 0.062073 | 0.0 | 2.03 Comm | 0.055488 | 0.055488 | 0.055488 | 0.0 | 1.82 Output | 0.00024462 | 0.00024462 | 0.00024462 | 0.0 | 0.01 Modify | 0.001627 | 0.001627 | 0.001627 | 0.0 | 0.05 Other | | 0.1576 | | | 5.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5889 ave 5889 max 5889 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35858 ave 35858 max 35858 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35858 Ave neighs/atom = 309.121 Neighbor list builds = 54 Dangerous builds = 29 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 285989 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 285989 -344.39472 -344.39472 94.349445 -240.78693 140.24288 383.59239 -344.39472 0 286000 -344.39543 -344.39543 -10.598534 -17.897272 -10.031943 -3.866388 -344.39543 0 286100 -344.39561 -344.39561 -18.315222 -21.309477 -34.412869 0.77667887 -344.39561 0 286200 -344.39562 -344.39562 -0.126584 -0.77839734 -1.3591683 1.7578136 -344.39562 0 286300 -344.39562 -344.39562 -0.3409171 -0.40312089 -0.40312691 -0.21650351 -344.39562 0 286400 -344.39562 -344.39562 0.12039214 0.077641794 0.15384918 0.12968544 -344.39562 0 286500 -344.39562 -344.39562 -0.0017375449 -0.031809096 0.008674885 0.017921576 -344.39562 0 286600 -344.39562 -344.39562 -0.047966207 -0.046015452 -0.088604218 -0.0092789504 -344.39562 0 286631 -344.39562 -344.39562 -0.033934191 -0.018730475 -0.032990957 -0.050081143 -344.39562 0 Loop time of 2.36613 on 1 procs for 642 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -344.394715054 -344.395616432 -344.395616432 Force two-norm initial, final = 0.597639 7.74078e-05 Force max component initial, final = 0.470801 6.14634e-05 Final line search alpha, max atom move = 1 6.14634e-05 Iterations, force evaluations = 642 1284 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0971 | 2.0971 | 2.0971 | 0.0 | 88.63 Neigh | 0.10214 | 0.10214 | 0.10214 | 0.0 | 4.32 Comm | 0.045673 | 0.045673 | 0.045673 | 0.0 | 1.93 Output | 0.00021291 | 0.00021291 | 0.00021291 | 0.0 | 0.01 Modify | 0.0012243 | 0.0012243 | 0.0012243 | 0.0 | 0.05 Other | | 0.1198 | | | 5.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5897 ave 5897 max 5897 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35878 ave 35878 max 35878 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35878 Ave neighs/atom = 309.293 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 : 286631 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 286631 -344.36028 -344.36028 60.170714 -157.84253 88.697433 249.65724 -344.36028 0 286700 -344.36065 -344.36065 -4.5961104 -10.516986 3.5993601 -6.8707056 -344.36065 0 286800 -344.36066 -344.36066 -0.069302374 0.20428148 -0.54754566 0.13535705 -344.36066 0 286900 -344.36066 -344.36066 0.32403012 0.073934911 0.26181301 0.63634243 -344.36066 0 287000 -344.36066 -344.36066 0.33538145 0.32680658 0.24626751 0.43307025 -344.36066 0 287100 -344.36066 -344.36066 0.21405413 -0.052144506 0.47481081 0.21949609 -344.36066 0 287200 -344.36066 -344.36066 -0.0063180001 -0.0097673209 -0.0071337242 -0.0020529552 -344.36066 0 287300 -344.36066 -344.36066 -0.00030359351 -0.00024201298 -0.00032337994 -0.00034538763 -344.36066 0 287366 -344.36066 -344.36066 9.0646249e-06 0.00017117182 -0.00015561265 1.1634704e-05 -344.36066 0 Loop time of 2.66372 on 1 procs for 735 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -344.36027692 -344.360664754 -344.360664754 Force two-norm initial, final = 0.388902 2.92989e-07 Force max component initial, final = 0.306448 2.10143e-07 Final line search alpha, max atom move = 1 2.10143e-07 Iterations, force evaluations = 735 1470 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4022 | 2.4022 | 2.4022 | 0.0 | 90.18 Neigh | 0.073699 | 0.073699 | 0.073699 | 0.0 | 2.77 Comm | 0.049354 | 0.049354 | 0.049354 | 0.0 | 1.85 Output | 0.00020957 | 0.00020957 | 0.00020957 | 0.0 | 0.01 Modify | 0.0014148 | 0.0014148 | 0.0014148 | 0.0 | 0.05 Other | | 0.1369 | | | 5.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5889 ave 5889 max 5889 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35838 ave 35838 max 35838 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35838 Ave neighs/atom = 308.948 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 : 287366 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 287366 -344.34628 -344.34628 16.107381 -72.401954 32.098917 88.625181 -344.34628 0 287400 -344.34635 -344.34635 -9.5034689 2.05272 -13.965079 -16.598048 -344.34635 0 287500 -344.34635 -344.34635 0.2227629 -1.9892064 0.18700223 2.4704928 -344.34635 0 287600 -344.34635 -344.34635 -0.72365779 -1.450975 -0.97185115 0.25185273 -344.34635 0 287700 -344.34635 -344.34635 0.24116881 0.27666439 0.23430454 0.21253751 -344.34635 0 287800 -344.34635 -344.34635 -0.010503019 0.027971944 0.047881468 -0.10736247 -344.34635 0 287900 -344.34635 -344.34635 0.0024445002 0.0031282483 0.0020073554 0.0021978971 -344.34635 0 288000 -344.34635 -344.34635 0.0049042045 -0.0026240572 0.0073578116 0.0099788591 -344.34635 0 288100 -344.34635 -344.34635 3.0499329e-06 4.0851946e-06 5.0149614e-06 4.9642744e-08 -344.34635 0 288200 -344.34635 -344.34635 3.1249371e-08 -4.1307153e-08 2.8640729e-08 1.0641454e-07 -344.34635 0 288282 -344.34635 -344.34635 1.328188e-08 1.331359e-09 2.3272999e-08 1.5241281e-08 -344.34635 0 Loop time of 3.26398 on 1 procs for 916 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -344.346282115 -344.346353064 -344.346353064 Force two-norm initial, final = 0.150904 3.53806e-11 Force max component initial, final = 0.108792 2.85689e-11 Final line search alpha, max atom move = 1 2.85689e-11 Iterations, force evaluations = 916 1832 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.9945 | 2.9945 | 2.9945 | 0.0 | 91.75 Neigh | 0.039176 | 0.039176 | 0.039176 | 0.0 | 1.20 Comm | 0.058041 | 0.058041 | 0.058041 | 0.0 | 1.78 Output | 0.00027776 | 0.00027776 | 0.00027776 | 0.0 | 0.01 Modify | 0.0017569 | 0.0017569 | 0.0017569 | 0.0 | 0.05 Other | | 0.1702 | | | 5.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5889 ave 5889 max 5889 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35842 ave 35842 max 35842 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35842 Ave neighs/atom = 308.983 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 : 288282 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 288282 -344.35325 -344.35325 -11.436464 30.49874 -16.039226 -48.768907 -344.35325 0 288300 -344.35327 -344.35327 0.52914102 3.1487408 -3.8004627 2.239145 -344.35327 0 288400 -344.35327 -344.35327 -2.4961037 -1.7630972 -4.9406608 -0.78455306 -344.35327 0 288500 -344.35328 -344.35328 0.15106395 -0.51519894 -0.34526278 1.3136536 -344.35328 0 288600 -344.35328 -344.35328 -0.48352948 -0.57228456 -0.53225909 -0.3460448 -344.35328 0 288700 -344.35328 -344.35328 0.029266097 -0.091613474 -0.087484142 0.26689591 -344.35328 0 288800 -344.35328 -344.35328 -0.00052464874 -0.012820562 -0.002838699 0.014085315 -344.35328 0 288900 -344.35328 -344.35328 0.00089488366 0.0090538195 -0.0013223981 -0.0050467704 -344.35328 0 289000 -344.35328 -344.35328 1.259019e-06 1.1302884e-05 1.0878366e-05 -1.8404194e-05 -344.35328 0 289100 -344.35328 -344.35328 -2.6299772e-08 -1.7420844e-07 3.4532904e-07 -2.5001992e-07 -344.35328 0 289124 -344.35328 -344.35328 1.9398472e-08 1.9437686e-08 1.8526778e-08 2.0230953e-08 -344.35328 0 Loop time of 2.98137 on 1 procs for 842 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -344.353249785 -344.353275118 -344.353275118 Force two-norm initial, final = 0.0767225 6.36614e-11 Force max component initial, final = 0.0598678 2.48353e-11 Final line search alpha, max atom move = 1 2.48353e-11 Iterations, force evaluations = 842 1684 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.7553 | 2.7553 | 2.7553 | 0.0 | 92.42 Neigh | 0.016073 | 0.016073 | 0.016073 | 0.0 | 0.54 Comm | 0.051907 | 0.051907 | 0.051907 | 0.0 | 1.74 Output | 0.00027943 | 0.00027943 | 0.00027943 | 0.0 | 0.01 Modify | 0.0016379 | 0.0016379 | 0.0016379 | 0.0 | 0.05 Other | | 0.1561 | | | 5.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5889 ave 5889 max 5889 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35822 ave 35822 max 35822 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35822 Ave neighs/atom = 308.81 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 : 289124 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 289124 -344.38097 -344.38097 -51.155029 125.14329 -69.66223 -208.94614 -344.38097 0 289200 -344.38122 -344.38122 1.950739 1.6105295 -1.459413 5.7011005 -344.38122 0 289300 -344.38122 -344.38122 -0.12099248 0.72994494 0.6560077 -1.7489301 -344.38122 0 289400 -344.38122 -344.38122 0.12823838 -0.35584004 -0.1281249 0.86868009 -344.38122 0 289500 -344.38122 -344.38122 0.14388465 0.28982104 -0.22648071 0.36831361 -344.38122 0 289600 -344.38122 -344.38122 0.0048304455 0.0045021559 -0.00056150474 0.010550685 -344.38122 0 289700 -344.38122 -344.38122 -0.00020277384 -6.3088628e-05 -0.0003959575 -0.00014927538 -344.38122 0 289800 -344.38122 -344.38122 -4.3232516e-05 -6.6500311e-05 -7.5702833e-05 1.2505594e-05 -344.38122 0 289900 -344.38122 -344.38122 -4.679552e-08 -3.8804654e-07 3.4954729e-07 -1.0188731e-07 -344.38122 0 289914 -344.38122 -344.38122 -1.2944223e-08 -6.6444532e-09 -1.5882278e-08 -1.6305936e-08 -344.38122 0 Loop time of 2.82774 on 1 procs for 790 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -344.38096513 -344.381220332 -344.381220332 Force two-norm initial, final = 0.318823 4.28285e-11 Force max component initial, final = 0.256495 2.00173e-11 Final line search alpha, max atom move = 1 2.00173e-11 Iterations, force evaluations = 790 1580 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.589 | 2.589 | 2.589 | 0.0 | 91.56 Neigh | 0.039164 | 0.039164 | 0.039164 | 0.0 | 1.39 Comm | 0.050795 | 0.050795 | 0.050795 | 0.0 | 1.80 Output | 0.00026369 | 0.00026369 | 0.00026369 | 0.0 | 0.01 Modify | 0.0015221 | 0.0015221 | 0.0015221 | 0.0 | 0.05 Other | | 0.147 | | | 5.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5889 ave 5889 max 5889 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35838 ave 35838 max 35838 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35838 Ave neighs/atom = 308.948 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 : 289914 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 289914 -344.42811 -344.42811 -77.357814 213.52371 -118.36486 -327.23229 -344.42811 0 290000 -344.42879 -344.42879 2.6266604 2.8629979 1.4044209 3.6125624 -344.42879 0 290100 -344.4288 -344.4288 0.32813431 1.5508828 -0.18122241 -0.38525744 -344.4288 0 290200 -344.4288 -344.4288 -0.22292185 -1.0423469 -0.37447851 0.7480599 -344.4288 0 290300 -344.4288 -344.4288 0.046077046 0.072649207 0.06966535 -0.0040834171 -344.4288 0 290400 -344.4288 -344.4288 -0.0040594254 -0.23328963 -0.046863531 0.26797489 -344.4288 0 290426 -344.4288 -344.4288 0.019472322 0.048926854 0.031284353 -0.02179424 -344.4288 0 Loop time of 1.87648 on 1 procs for 512 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -344.428114989 -344.428797019 -344.428797019 Force two-norm initial, final = 0.514511 8.13882e-05 Force max component initial, final = 0.401677 6.00447e-05 Final line search alpha, max atom move = 1 6.00447e-05 Iterations, force evaluations = 512 1024 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6747 | 1.6747 | 1.6747 | 0.0 | 89.25 Neigh | 0.070131 | 0.070131 | 0.070131 | 0.0 | 3.74 Comm | 0.035506 | 0.035506 | 0.035506 | 0.0 | 1.89 Output | 0.00015497 | 0.00015497 | 0.00015497 | 0.0 | 0.01 Modify | 0.00094986 | 0.00094986 | 0.00094986 | 0.0 | 0.05 Other | | 0.09507 | | | 5.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5880 ave 5880 max 5880 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35858 ave 35858 max 35858 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35858 Ave neighs/atom = 309.121 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 : 290426 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 290426 -344.49194 -344.49194 -102.33005 293.41383 -160.66258 -439.7414 -344.49194 0 290500 -344.49318 -344.49318 -24.243968 -42.54654 -17.795572 -12.389793 -344.49318 0 290600 -344.4932 -344.4932 -1.0089091 -0.87087182 -0.52654586 -1.6293096 -344.4932 0 290700 -344.4932 -344.4932 0.095818806 -0.67406875 0.91786055 0.043664625 -344.4932 0 290800 -344.4932 -344.4932 -0.065163951 -0.055459633 -0.053414117 -0.086618102 -344.4932 0 290900 -344.4932 -344.4932 0.036466506 0.039319523 0.038624725 0.03145527 -344.4932 0 291000 -344.4932 -344.4932 -2.3593052e-05 -0.00021234048 0.00090508886 -0.00076352753 -344.4932 0 291100 -344.4932 -344.4932 4.0745901e-06 3.6314128e-06 2.3962563e-06 6.1961011e-06 -344.4932 0 291200 -344.4932 -344.4932 -1.0901449e-08 4.2237965e-08 4.9828875e-09 -7.9925198e-08 -344.4932 0 291272 -344.4932 -344.4932 -1.8328655e-08 -2.1211858e-08 -1.3139507e-08 -2.0634601e-08 -344.4932 0 Loop time of 3.05337 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 = -344.491939481 -344.49320064 -344.49320064 Force two-norm initial, final = 0.69593 4.38983e-11 Force max component initial, final = 0.539732 2.60266e-11 Final line search alpha, max atom move = 1 2.60266e-11 Iterations, force evaluations = 846 1692 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.7527 | 2.7527 | 2.7527 | 0.0 | 90.15 Neigh | 0.085171 | 0.085171 | 0.085171 | 0.0 | 2.79 Comm | 0.056727 | 0.056727 | 0.056727 | 0.0 | 1.86 Output | 0.00026202 | 0.00026202 | 0.00026202 | 0.0 | 0.01 Modify | 0.0016031 | 0.0016031 | 0.0016031 | 0.0 | 0.05 Other | | 0.1569 | | | 5.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5870 ave 5870 max 5870 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35851 ave 35851 max 35851 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35851 Ave neighs/atom = 309.06 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 : 291272 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 291272 -344.56857 -344.56857 -128.8624 367.31802 -210.52082 -543.38442 -344.56857 0 291300 -344.57022 -344.57022 -137.66126 -125.0646 -157.93468 -129.98451 -344.57022 0 291400 -344.57041 -344.57041 -3.6557028 -4.6977698 -1.1925274 -5.0768113 -344.57041 0 291500 -344.57042 -344.57042 0.16853727 1.2378383 -0.74622772 0.014001257 -344.57042 0 291600 -344.57042 -344.57042 1.7850775 1.4481173 1.6611206 2.2459947 -344.57042 0 291700 -344.57042 -344.57042 -0.39432649 -0.11612916 -0.27156103 -0.79528929 -344.57042 0 291800 -344.57042 -344.57042 -0.016163155 -0.032824469 -0.026656336 0.010991341 -344.57042 0 291900 -344.57042 -344.57042 0.0064174297 0.0084205581 0.0089707981 0.0018609328 -344.57042 0 291974 -344.57042 -344.57042 0.00092624489 0.00085447265 0.0019445147 -2.025268e-05 -344.57042 0 Loop time of 2.58654 on 1 procs for 702 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -344.568569251 -344.570421274 -344.570421274 Force two-norm initial, final = 0.865796 2.97277e-06 Force max component initial, final = 0.666899 2.3865e-06 Final line search alpha, max atom move = 1 2.3865e-06 Iterations, force evaluations = 702 1404 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2883 | 2.2883 | 2.2883 | 0.0 | 88.47 Neigh | 0.11536 | 0.11536 | 0.11536 | 0.0 | 4.46 Comm | 0.050216 | 0.050216 | 0.050216 | 0.0 | 1.94 Output | 0.0002408 | 0.0002408 | 0.0002408 | 0.0 | 0.01 Modify | 0.0013406 | 0.0013406 | 0.0013406 | 0.0 | 0.05 Other | | 0.1311 | | | 5.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5886 ave 5886 max 5886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35886 ave 35886 max 35886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35886 Ave neighs/atom = 309.362 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 : 291974 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 291974 -344.65236 -344.65236 -139.10704 408.25642 -247.93667 -577.64087 -344.65236 0 292000 -344.65429 -344.65429 -57.181884 -91.373964 -72.144247 -8.0274396 -344.65429 0 292100 -344.65452 -344.65452 2.0231484 5.878928 1.7083212 -1.5178038 -344.65452 0 292200 -344.65452 -344.65452 -0.029853265 0.37065458 2.0203626 -2.4805769 -344.65452 0 292300 -344.65452 -344.65452 0.15743703 0.75951551 0.31801953 -0.60522394 -344.65452 0 292400 -344.65453 -344.65453 -0.18097421 -0.14654259 -0.12747205 -0.26890799 -344.65453 0 292500 -344.65453 -344.65453 -0.014481492 -0.0025461537 -0.013086568 -0.027811754 -344.65453 0 292600 -344.65453 -344.65453 -0.00046082584 -0.0021660875 -0.00046722405 0.001250834 -344.65453 0 292700 -344.65453 -344.65453 -2.5364913e-07 -5.6243559e-06 1.009232e-06 3.8541765e-06 -344.65453 0 292800 -344.65453 -344.65453 -1.5325508e-09 2.7513639e-09 1.9022564e-10 -7.5392418e-09 -344.65453 0 292813 -344.65453 -344.65453 1.9749687e-09 3.4951111e-09 3.2381466e-09 -8.0835151e-10 -344.65453 0 Loop time of 3.07171 on 1 procs for 839 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -344.6523592 -344.65452517 -344.65452517 Force two-norm initial, final = 0.941739 7.93786e-12 Force max component initial, final = 0.708839 4.28709e-12 Final line search alpha, max atom move = 1 4.28709e-12 Iterations, force evaluations = 839 1678 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.7303 | 2.7303 | 2.7303 | 0.0 | 88.89 Neigh | 0.12429 | 0.12429 | 0.12429 | 0.0 | 4.05 Comm | 0.058991 | 0.058991 | 0.058991 | 0.0 | 1.92 Output | 0.00032783 | 0.00032783 | 0.00032783 | 0.0 | 0.01 Modify | 0.001596 | 0.001596 | 0.001596 | 0.0 | 0.05 Other | | 0.1562 | | | 5.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5878 ave 5878 max 5878 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35886 ave 35886 max 35886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35886 Ave neighs/atom = 309.362 Neighbor list builds = 108 Dangerous builds = 66 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 292813 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 292813 -344.73538 -344.73538 -136.18582 429.76442 -271.42086 -566.90102 -344.73538 0 292900 -344.7375 -344.7375 4.3977368 12.970259 6.571183 -6.3482311 -344.7375 0 293000 -344.73752 -344.73752 -0.088615226 -0.97312654 2.9583097 -2.2510288 -344.73752 0 293100 -344.73752 -344.73752 0.34953891 -0.11371418 -1.3904288 2.5527597 -344.73752 0 293200 -344.73752 -344.73752 -0.031803985 0.038906416 -0.14067314 0.0063547688 -344.73752 0 293300 -344.73752 -344.73752 -0.038040645 -0.062436 -0.016779363 -0.034906572 -344.73752 0 293400 -344.73752 -344.73752 -0.014204721 -0.012389588 -0.016038441 -0.014186133 -344.73752 0 293500 -344.73752 -344.73752 -0.0027808833 -0.0032807408 -0.0047269706 -0.00033493855 -344.73752 0 293600 -344.73752 -344.73752 -3.6588707e-05 -4.0460269e-05 -4.7925791e-05 -2.1380062e-05 -344.73752 0 293635 -344.73752 -344.73752 4.2306269e-07 -1.6956238e-05 2.4152767e-05 -5.9273408e-06 -344.73752 0 Loop time of 2.98172 on 1 procs for 822 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -344.735377084 -344.737519289 -344.737519289 Force two-norm initial, final = 0.955243 3.70337e-08 Force max component initial, final = 0.695552 2.96352e-08 Final line search alpha, max atom move = 1 2.96352e-08 Iterations, force evaluations = 822 1644 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.677 | 2.677 | 2.677 | 0.0 | 89.78 Neigh | 0.094574 | 0.094574 | 0.094574 | 0.0 | 3.17 Comm | 0.055834 | 0.055834 | 0.055834 | 0.0 | 1.87 Output | 0.00028586 | 0.00028586 | 0.00028586 | 0.0 | 0.01 Modify | 0.0015717 | 0.0015717 | 0.0015717 | 0.0 | 0.05 Other | | 0.1525 | | | 5.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5878 ave 5878 max 5878 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35894 ave 35894 max 35894 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35894 Ave neighs/atom = 309.431 Neighbor list builds = 82 Dangerous builds = 50 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 293635 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 293635 -344.80798 -344.80798 -111.29971 436.2337 -290.16565 -479.96716 -344.80798 0 293700 -344.80957 -344.80957 25.014456 2.0565406 -5.5509817 78.537808 -344.80957 0 293800 -344.80963 -344.80963 -8.9201064 -4.11443 -9.6002154 -13.045674 -344.80963 0 293900 -344.80964 -344.80964 -0.43899056 -0.32301973 -0.18642722 -0.80752475 -344.80964 0 294000 -344.80964 -344.80964 -0.56619886 -0.064324511 -0.72480155 -0.90947052 -344.80964 0 294100 -344.80964 -344.80964 0.2544415 0.10282659 -0.041754377 0.70225228 -344.80964 0 294200 -344.80964 -344.80964 0.00074210367 -0.0036731883 -0.00093673662 0.0068362359 -344.80964 0 294300 -344.80964 -344.80964 0.00014853838 9.3407291e-05 -4.0527238e-05 0.0003927351 -344.80964 0 294400 -344.80964 -344.80964 -2.6278461e-06 -6.0345029e-06 -3.654106e-06 1.8050706e-06 -344.80964 0 294500 -344.80964 -344.80964 -2.164349e-09 -3.3125624e-09 -2.2406611e-09 -9.3982352e-10 -344.80964 0 294530 -344.80964 -344.80964 -3.290578e-10 4.2805585e-10 -4.4093678e-10 -9.7429247e-10 -344.80964 0 Loop time of 3.38458 on 1 procs for 895 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -344.807979453 -344.809640212 -344.809640212 Force two-norm initial, final = 0.888817 2.85856e-12 Force max component initial, final = 0.588802 1.19534e-12 Final line search alpha, max atom move = 1 1.19534e-12 Iterations, force evaluations = 895 1790 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.912 | 2.912 | 2.912 | 0.0 | 86.04 Neigh | 0.23418 | 0.23418 | 0.23418 | 0.0 | 6.92 Comm | 0.069618 | 0.069618 | 0.069618 | 0.0 | 2.06 Output | 0.00028634 | 0.00028634 | 0.00028634 | 0.0 | 0.01 Modify | 0.0016804 | 0.0016804 | 0.0016804 | 0.0 | 0.05 Other | | 0.1668 | | | 4.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5878 ave 5878 max 5878 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35882 ave 35882 max 35882 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35882 Ave neighs/atom = 309.328 Neighbor list builds = 204 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 : 294530 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 294530 -344.85955 -344.85955 -81.002168 410.93952 -309.37173 -344.5743 -344.85955 0 294600 -344.86046 -344.86046 -27.461388 -13.152095 -55.226355 -14.005714 -344.86046 0 294700 -344.86047 -344.86047 0.62434039 2.7086131 0.88498443 -1.7205764 -344.86047 0 294800 -344.86047 -344.86047 0.65605559 -0.091949165 -0.28864864 2.3487646 -344.86047 0 294900 -344.86047 -344.86047 0.067151681 0.071136239 0.04281757 0.087501236 -344.86047 0 294937 -344.86047 -344.86047 -0.011198152 -0.054894416 0.014144116 0.0071558454 -344.86047 0 Loop time of 1.48631 on 1 procs for 407 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -344.859548259 -344.860470513 -344.860470513 Force two-norm initial, final = 0.769606 7.19528e-05 Force max component initial, final = 0.504059 6.73065e-05 Final line search alpha, max atom move = 1 6.73065e-05 Iterations, force evaluations = 407 814 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3264 | 1.3264 | 1.3264 | 0.0 | 89.24 Neigh | 0.05515 | 0.05515 | 0.05515 | 0.0 | 3.71 Comm | 0.028157 | 0.028157 | 0.028157 | 0.0 | 1.89 Output | 0.00011778 | 0.00011778 | 0.00011778 | 0.0 | 0.01 Modify | 0.00076723 | 0.00076723 | 0.00076723 | 0.0 | 0.05 Other | | 0.07571 | | | 5.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5869 ave 5869 max 5869 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35878 ave 35878 max 35878 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35878 Ave neighs/atom = 309.293 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 : 294937 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 294937 -344.87957 -344.87957 -30.128057 338.75678 -296.29984 -132.84111 -344.87957 0 295000 -344.87981 -344.87981 -8.0632115 -10.129386 -4.683536 -9.3767122 -344.87981 0 295100 -344.87982 -344.87982 0.38322918 -1.443592 -3.9798092 6.5730888 -344.87982 0 295200 -344.87982 -344.87982 1.0904515 1.2342944 0.36046517 1.6765951 -344.87982 0 295300 -344.87982 -344.87982 -0.12228002 -0.18450731 -0.19665141 0.014318672 -344.87982 0 295400 -344.87982 -344.87982 0.17815745 0.24429012 0.20162891 0.088553308 -344.87982 0 295500 -344.87982 -344.87982 -0.11958631 -0.04350402 -0.16585519 -0.14939973 -344.87982 0 295600 -344.87982 -344.87982 0.048888901 0.083813996 0.048989033 0.013863672 -344.87982 0 295700 -344.87982 -344.87982 0.00032453669 0.002683557 3.0748772e-05 -0.0017406957 -344.87982 0 295800 -344.87982 -344.87982 7.7801038e-08 8.1064098e-06 3.1557721e-06 -1.1028779e-05 -344.87982 0 295900 -344.87982 -344.87982 7.0543289e-08 9.7372688e-08 6.074572e-08 5.351146e-08 -344.87982 0 295995 -344.87982 -344.87982 1.8135303e-09 3.9075698e-09 -5.2256198e-09 6.758641e-09 -344.87982 0 Loop time of 3.82844 on 1 procs for 1058 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -344.879572456 -344.879816857 -344.879816857 Force two-norm initial, final = 0.578083 1.22223e-11 Force max component initial, final = 0.415484 8.28974e-12 Final line search alpha, max atom move = 1 8.28974e-12 Iterations, force evaluations = 1058 2116 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.4474 | 3.4474 | 3.4474 | 0.0 | 90.05 Neigh | 0.11082 | 0.11082 | 0.11082 | 0.0 | 2.89 Comm | 0.071309 | 0.071309 | 0.071309 | 0.0 | 1.86 Output | 0.00031805 | 0.00031805 | 0.00031805 | 0.0 | 0.01 Modify | 0.0020244 | 0.0020244 | 0.0020244 | 0.0 | 0.05 Other | | 0.1966 | | | 5.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5878 ave 5878 max 5878 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35870 ave 35870 max 35870 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35870 Ave neighs/atom = 309.224 Neighbor list builds = 96 Dangerous builds = 57 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 295995 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 295995 -344.86 -344.86 27.055854 237.62867 -281.41073 124.94961 -344.86 0 296000 -344.86015 -344.86015 3.8996504 10.313937 35.159424 -33.77441 -344.86015 0 296100 -344.8602 -344.8602 -3.8206308 -6.8600588 -4.100558 -0.50127546 -344.8602 0 296200 -344.8602 -344.8602 0.80954626 -0.28293241 0.38901531 2.3225559 -344.8602 0 296300 -344.8602 -344.8602 -0.097487211 0.16625361 -0.18011278 -0.27860247 -344.8602 0 296400 -344.8602 -344.8602 0.0012315521 -0.0019124177 0.0014918164 0.0041152577 -344.8602 0 296500 -344.8602 -344.8602 7.1435386e-05 -0.00021515653 -0.00014926829 0.00057873097 -344.8602 0 296600 -344.8602 -344.8602 7.1361827e-06 1.5913433e-05 1.7325832e-05 -1.1830716e-05 -344.8602 0 296700 -344.8602 -344.8602 -4.4936154e-08 -2.1455923e-08 -1.0018786e-08 -1.0333375e-07 -344.8602 0 296800 -344.8602 -344.8602 -1.449639e-10 -2.8504702e-09 1.7661084e-09 6.4947008e-10 -344.8602 0 296837 -344.8602 -344.8602 1.7068977e-09 1.3523342e-09 2.3970835e-09 1.3712753e-09 -344.8602 0 Loop time of 2.9963 on 1 procs for 842 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -344.860002671 -344.860201465 -344.860201465 Force two-norm initial, final = 0.48009 5.86791e-12 Force max component initial, final = 0.345138 2.94059e-12 Final line search alpha, max atom move = 1 2.94059e-12 Iterations, force evaluations = 842 1684 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.7459 | 2.7459 | 2.7459 | 0.0 | 91.64 Neigh | 0.039283 | 0.039283 | 0.039283 | 0.0 | 1.31 Comm | 0.053266 | 0.053266 | 0.053266 | 0.0 | 1.78 Output | 0.00027728 | 0.00027728 | 0.00027728 | 0.0 | 0.01 Modify | 0.0015719 | 0.0015719 | 0.0015719 | 0.0 | 0.05 Other | | 0.156 | | | 5.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5879 ave 5879 max 5879 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35862 ave 35862 max 35862 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35862 Ave neighs/atom = 309.155 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 : 296837 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 296837 -344.79783 -344.79783 102.6112 136.4931 -258.41945 429.75995 -344.79783 0 296900 -344.79899 -344.79899 -3.2556408 -7.7312038 0.27678177 -2.3125005 -344.79899 0 297000 -344.79903 -344.79903 2.7846471 3.0693595 -0.30739416 5.5919759 -344.79903 0 297100 -344.79904 -344.79904 0.071597738 -0.92283731 -1.2869163 2.4245468 -344.79904 0 297200 -344.79904 -344.79904 -0.24115771 -0.17787851 -0.44912842 -0.096466207 -344.79904 0 297300 -344.79904 -344.79904 0.0032720662 0.057583895 -0.010456797 -0.037310899 -344.79904 0 297355 -344.79904 -344.79904 -0.0010520103 0.017309049 -0.033988413 0.013523333 -344.79904 0 Loop time of 1.91806 on 1 procs for 518 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -344.797834137 -344.799037009 -344.799037009 Force two-norm initial, final = 0.655859 5.82768e-05 Force max component initial, final = 0.527097 4.16976e-05 Final line search alpha, max atom move = 1 4.16976e-05 Iterations, force evaluations = 518 1036 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6907 | 1.6907 | 1.6907 | 0.0 | 88.15 Neigh | 0.092072 | 0.092072 | 0.092072 | 0.0 | 4.80 Comm | 0.037583 | 0.037583 | 0.037583 | 0.0 | 1.96 Output | 0.00015998 | 0.00015998 | 0.00015998 | 0.0 | 0.01 Modify | 0.00098324 | 0.00098324 | 0.00098324 | 0.0 | 0.05 Other | | 0.09657 | | | 5.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5880 ave 5880 max 5880 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35874 ave 35874 max 35874 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35874 Ave neighs/atom = 309.259 Neighbor list builds = 80 Dangerous builds = 46 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 297355 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 297355 -344.69615 -344.69615 160.11994 -6.8063294 -203.81378 690.97994 -344.69615 0 297400 -344.69905 -344.69905 -0.21871224 4.7467967 -14.399662 8.9967282 -344.69905 0 297500 -344.69917 -344.69917 2.3180689 -6.113406 7.7794589 5.2881536 -344.69917 0 297600 -344.69917 -344.69917 2.5205947 3.1701035 2.2758655 2.1158149 -344.69917 0 297700 -344.69918 -344.69918 -2.5095608 -3.6439134 -4.6921068 0.80733777 -344.69918 0 297800 -344.69918 -344.69918 0.30972378 -0.036242634 0.24408177 0.7213322 -344.69918 0 297900 -344.69918 -344.69918 0.075738167 0.066404061 0.049689866 0.11112057 -344.69918 0 298000 -344.69918 -344.69918 0.014795087 0.057613017 -0.15323873 0.14001098 -344.69918 0 298100 -344.69918 -344.69918 0.02261378 0.0091578676 0.0155994 0.043084073 -344.69918 0 298200 -344.69918 -344.69918 0.00028552861 0.00053564401 -0.00011005806 0.00043099988 -344.69918 0 298300 -344.69918 -344.69918 1.1088911e-05 1.7211174e-05 5.9379008e-06 1.0117658e-05 -344.69918 0 298400 -344.69918 -344.69918 2.3598694e-07 -2.2813566e-08 7.5478499e-07 -2.4010621e-08 -344.69918 0 298479 -344.69918 -344.69918 -7.5813941e-09 -1.2939699e-08 -3.8242958e-09 -5.9801876e-09 -344.69918 0 Loop time of 4.06998 on 1 procs for 1124 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -344.696145918 -344.6991755 -344.6991755 Force two-norm initial, final = 0.919172 2.09675e-11 Force max component initial, final = 0.847569 1.58756e-11 Final line search alpha, max atom move = 1 1.58756e-11 Iterations, force evaluations = 1124 2248 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.6688 | 3.6688 | 3.6688 | 0.0 | 90.14 Neigh | 0.11477 | 0.11477 | 0.11477 | 0.0 | 2.82 Comm | 0.075214 | 0.075214 | 0.075214 | 0.0 | 1.85 Output | 0.00037575 | 0.00037575 | 0.00037575 | 0.0 | 0.01 Modify | 0.0021391 | 0.0021391 | 0.0021391 | 0.0 | 0.05 Other | | 0.2086 | | | 5.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5881 ave 5881 max 5881 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35854 ave 35854 max 35854 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35854 Ave neighs/atom = 309.086 Neighbor list builds = 100 Dangerous builds = 62 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 298479 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 298479 -344.56282 -344.56282 232.82972 -104.81766 -157.31161 960.61842 -344.56282 0 298500 -344.56734 -344.56734 -8.405369 -47.354827 49.186971 -27.048251 -344.56734 0 298600 -344.56821 -344.56821 1.3156455 6.6637446 -5.3753709 2.6585629 -344.56821 0 298700 -344.56822 -344.56822 -2.4349516 -3.014416 -2.4333793 -1.8570594 -344.56822 0 298800 -344.56822 -344.56822 -0.10633364 -0.32223274 -0.85694536 0.86017718 -344.56822 0 298900 -344.56822 -344.56822 0.14547343 0.26653588 0.12089315 0.048991258 -344.56822 0 299000 -344.56822 -344.56822 0.0023808315 0.0021473442 -0.0039872577 0.0089824082 -344.56822 0 299100 -344.56822 -344.56822 0.00015873325 -6.7883327e-06 0.00022894357 0.00025404449 -344.56822 0 299143 -344.56822 -344.56822 0.00040105801 0.00056351448 9.4718761e-06 0.00063018767 -344.56822 0 Loop time of 2.45948 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 = -344.562818534 -344.568223033 -344.568223033 Force two-norm initial, final = 1.24774 1.0427e-06 Force max component initial, final = 1.17851 7.72991e-07 Final line search alpha, max atom move = 1 7.72991e-07 Iterations, force evaluations = 664 1328 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1659 | 2.1659 | 2.1659 | 0.0 | 88.06 Neigh | 0.11999 | 0.11999 | 0.11999 | 0.0 | 4.88 Comm | 0.048223 | 0.048223 | 0.048223 | 0.0 | 1.96 Output | 0.00021005 | 0.00021005 | 0.00021005 | 0.0 | 0.01 Modify | 0.0012896 | 0.0012896 | 0.0012896 | 0.0 | 0.05 Other | | 0.1239 | | | 5.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5890 ave 5890 max 5890 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35854 ave 35854 max 35854 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35854 Ave neighs/atom = 309.086 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 : 299143 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 299143 -344.4092 -344.4092 263.31594 -206.63535 -115.07684 1111.66 -344.4092 0 299200 -344.41623 -344.41623 2.5008071 -85.351298 6.8862809 85.967438 -344.41623 0 299300 -344.41642 -344.41642 2.7326711 3.5355142 0.69080929 3.97169 -344.41642 0 299400 -344.41642 -344.41642 1.0741684 -0.12760992 1.6277778 1.7223372 -344.41642 0 299500 -344.41643 -344.41643 -0.2301423 -0.43591116 -0.22860003 -0.025915703 -344.41643 0 299600 -344.41643 -344.41643 0.026620377 -0.036467443 -0.0003976369 0.11672621 -344.41643 0 299655 -344.41643 -344.41643 0.0020939932 0.048551316 -0.028262947 -0.014006389 -344.41643 0 Loop time of 1.91121 on 1 procs for 512 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -344.409204372 -344.416425424 -344.416425424 Force two-norm initial, final = 1.44967 7.20678e-05 Force max component initial, final = 1.36414 5.96073e-05 Final line search alpha, max atom move = 1 5.96073e-05 Iterations, force evaluations = 512 1024 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6703 | 1.6703 | 1.6703 | 0.0 | 87.40 Neigh | 0.10616 | 0.10616 | 0.10616 | 0.0 | 5.55 Comm | 0.038054 | 0.038054 | 0.038054 | 0.0 | 1.99 Output | 0.00016117 | 0.00016117 | 0.00016117 | 0.0 | 0.01 Modify | 0.00097966 | 0.00097966 | 0.00097966 | 0.0 | 0.05 Other | | 0.09554 | | | 5.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5890 ave 5890 max 5890 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35822 ave 35822 max 35822 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35822 Ave neighs/atom = 308.81 Neighbor list builds = 92 Dangerous builds = 52 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 299655 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 299655 -344.24632 -344.24632 284.38099 -277.71735 -78.314047 1209.1744 -344.24632 0 299700 -344.25416 -344.25416 -127.90335 -10.88827 -154.63069 -218.1911 -344.25416 0 299800 -344.25458 -344.25458 0.55803794 -0.41223699 7.8768579 -5.7905071 -344.25458 0 299900 -344.25459 -344.25459 1.3023526 0.34203266 0.63352629 2.9314987 -344.25459 0 300000 -344.25459 -344.25459 0.077884698 0.1665934 -0.00041345076 0.067474146 -344.25459 0 300100 -344.25459 -344.25459 0.0048477869 -0.018426895 0.019065171 0.013905085 -344.25459 0 300200 -344.25459 -344.25459 -0.00043838129 -0.0018279927 -0.0013760563 0.0018889052 -344.25459 0 300300 -344.25459 -344.25459 -1.7367953e-05 2.4872164e-06 2.7787084e-05 -8.237816e-05 -344.25459 0 300400 -344.25459 -344.25459 -1.2368222e-08 1.8618489e-07 -9.0804155e-10 -2.2238151e-07 -344.25459 0 300416 -344.25459 -344.25459 -2.9098487e-07 -5.0224303e-07 -3.8880895e-07 1.8097351e-08 -344.25459 0 Loop time of 2.82116 on 1 procs for 761 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -344.246318878 -344.254589834 -344.254589834 Force two-norm initial, final = 1.58417 7.94091e-10 Force max component initial, final = 1.48424 6.16829e-10 Final line search alpha, max atom move = 1 6.16829e-10 Iterations, force evaluations = 761 1522 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4803 | 2.4803 | 2.4803 | 0.0 | 87.92 Neigh | 0.1417 | 0.1417 | 0.1417 | 0.0 | 5.02 Comm | 0.055641 | 0.055641 | 0.055641 | 0.0 | 1.97 Output | 0.00025415 | 0.00025415 | 0.00025415 | 0.0 | 0.01 Modify | 0.0014462 | 0.0014462 | 0.0014462 | 0.0 | 0.05 Other | | 0.1418 | | | 5.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5890 ave 5890 max 5890 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35810 ave 35810 max 35810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35810 Ave neighs/atom = 308.707 Neighbor list builds = 123 Dangerous builds = 76 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 300416 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 300416 -344.08401 -344.08401 284.12764 -320.96718 -59.198185 1232.5483 -344.08401 0 300500 -344.0923 -344.0923 -3.6390206 7.9879289 11.027389 -29.932379 -344.0923 0 300600 -344.09236 -344.09236 -2.4545789 -9.3398219 0.74707646 1.2290087 -344.09236 0 300700 -344.09236 -344.09236 -1.0285766 -0.50835916 -0.36272029 -2.2146504 -344.09236 0 300800 -344.09236 -344.09236 1.1430582 -2.3010238 -0.29402265 6.024221 -344.09236 0 300900 -344.09236 -344.09236 -0.10509108 -0.03307626 -0.1754782 -0.10671877 -344.09236 0 301000 -344.09236 -344.09236 -0.014281042 -0.025420716 -0.021457012 0.004034602 -344.09236 0 301070 -344.09236 -344.09236 -0.0046333132 -0.012896279 0.0061102885 -0.0071139492 -344.09236 0 Loop time of 2.47656 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 = -344.084005365 -344.092359215 -344.092359215 Force two-norm initial, final = 1.62326 1.96513e-05 Force max component initial, final = 1.51341 1.58438e-05 Final line search alpha, max atom move = 1 1.58438e-05 Iterations, force evaluations = 654 1308 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1304 | 2.1304 | 2.1304 | 0.0 | 86.02 Neigh | 0.1712 | 0.1712 | 0.1712 | 0.0 | 6.91 Comm | 0.051118 | 0.051118 | 0.051118 | 0.0 | 2.06 Output | 0.00019383 | 0.00019383 | 0.00019383 | 0.0 | 0.01 Modify | 0.0012572 | 0.0012572 | 0.0012572 | 0.0 | 0.05 Other | | 0.1224 | | | 4.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5890 ave 5890 max 5890 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35794 ave 35794 max 35794 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35794 Ave neighs/atom = 308.569 Neighbor list builds = 148 Dangerous builds = 104 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 301070 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 301070 -343.93027 -343.93027 274.98945 -340.89179 -26.277563 1192.1377 -343.93027 0 301100 -343.93727 -343.93727 33.992653 41.161729 61.865456 -1.0492252 -343.93727 0 301200 -343.93794 -343.93794 -5.9155353 -12.098272 0.7546784 -6.4030124 -343.93794 0 301300 -343.93795 -343.93795 -1.624222 -2.2970185 -0.82290268 -1.7527447 -343.93795 0 301400 -343.93795 -343.93795 0.41584446 -0.59791594 -0.87510273 2.7205521 -343.93795 0 301500 -343.93795 -343.93795 0.025652423 0.16825333 -0.024721708 -0.066574355 -343.93795 0 301600 -343.93795 -343.93795 0.12215214 0.013368798 0.16874972 0.18433789 -343.93795 0 301700 -343.93795 -343.93795 0.038182695 0.073393573 0.063462996 -0.022308484 -343.93795 0 301800 -343.93795 -343.93795 0.056738534 0.012311501 0.20768187 -0.049777771 -343.93795 0 301900 -343.93795 -343.93795 -0.0074581768 -0.0080728086 -0.0047152055 -0.0095865162 -343.93795 0 301925 -343.93795 -343.93795 -0.0045625667 -0.0045610769 -0.006977414 -0.002149209 -343.93795 0 Loop time of 3.09454 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 = -343.930266872 -343.937949589 -343.937949589 Force two-norm initial, final = 1.57758 1.06025e-05 Force max component initial, final = 1.46428 8.57244e-06 Final line search alpha, max atom move = 1 8.57244e-06 Iterations, force evaluations = 855 1710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.7855 | 2.7855 | 2.7855 | 0.0 | 90.01 Neigh | 0.090063 | 0.090063 | 0.090063 | 0.0 | 2.91 Comm | 0.057721 | 0.057721 | 0.057721 | 0.0 | 1.87 Output | 0.0003159 | 0.0003159 | 0.0003159 | 0.0 | 0.01 Modify | 0.0016546 | 0.0016546 | 0.0016546 | 0.0 | 0.05 Other | | 0.1592 | | | 5.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5890 ave 5890 max 5890 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35810 ave 35810 max 35810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35810 Ave neighs/atom = 308.707 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 : 301925 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 301925 -343.79108 -343.79108 253.85223 -325.46676 -11.686259 1098.7097 -343.79108 0 302000 -343.79732 -343.79732 -22.181643 -6.2201424 -38.671433 -21.653354 -343.79732 0 302100 -343.79745 -343.79745 1.9182287 2.0696388 1.0868592 2.5981881 -343.79745 0 302200 -343.79745 -343.79745 0.0060672998 -0.240965 0.12120114 0.13796576 -343.79745 0 302300 -343.79745 -343.79745 -0.36276956 -0.099498561 -0.44755109 -0.54125902 -343.79745 0 302400 -343.79745 -343.79745 -0.012477258 -0.070817805 0.10654639 -0.073160364 -343.79745 0 302500 -343.79745 -343.79745 -0.069901495 -0.063281526 -0.11182309 -0.034599867 -343.79745 0 302592 -343.79745 -343.79745 -0.0088086843 -0.029119788 -0.006083691 0.008777426 -343.79745 0 Loop time of 2.45044 on 1 procs for 667 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.791075735 -343.79745023 -343.79745023 Force two-norm initial, final = 1.4569 4.72651e-05 Force max component initial, final = 1.34999 3.57974e-05 Final line search alpha, max atom move = 1 3.57974e-05 Iterations, force evaluations = 667 1334 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1712 | 2.1712 | 2.1712 | 0.0 | 88.60 Neigh | 0.10599 | 0.10599 | 0.10599 | 0.0 | 4.33 Comm | 0.047419 | 0.047419 | 0.047419 | 0.0 | 1.94 Output | 0.00021505 | 0.00021505 | 0.00021505 | 0.0 | 0.01 Modify | 0.0012805 | 0.0012805 | 0.0012805 | 0.0 | 0.05 Other | | 0.1244 | | | 5.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5881 ave 5881 max 5881 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35795 ave 35795 max 35795 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35795 Ave neighs/atom = 308.578 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 : 302592 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 302592 -343.6702 -343.6702 215.78488 -306.28979 -10.802766 964.44719 -343.6702 0 302600 -343.67373 -343.67373 224.22865 -205.40505 554.25969 323.83131 -343.67373 0 302700 -343.67503 -343.67503 11.028106 9.53555 15.224551 8.3242177 -343.67503 0 302800 -343.67505 -343.67505 0.67917196 0.33616895 -0.087927389 1.7892743 -343.67505 0 302900 -343.67505 -343.67505 -0.036382023 -0.013075016 -3.298814 3.202743 -343.67505 0 303000 -343.67505 -343.67505 0.40871696 0.32520093 -0.54722799 1.448178 -343.67505 0 303100 -343.67505 -343.67505 0.0023546713 -0.011179129 0.0036298003 0.014613342 -343.67505 0 303200 -343.67505 -343.67505 -7.3904329e-05 -8.9126238e-05 -2.4783698e-05 -0.00010780305 -343.67505 0 303300 -343.67505 -343.67505 -4.8307631e-08 4.1107568e-06 -2.2244994e-06 -2.0311803e-06 -343.67505 0 303400 -343.67505 -343.67505 -9.4115346e-08 -1.1448212e-07 -2.2985128e-08 -1.4487879e-07 -343.67505 0 303446 -343.67505 -343.67505 -1.0299306e-08 -1.2062123e-08 -2.4541117e-08 5.705322e-09 -343.67505 0 Loop time of 3.35763 on 1 procs for 854 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 = -343.670196823 -343.675047276 -343.675047276 Force two-norm initial, final = 1.28564 3.69347e-11 Force max component initial, final = 1.18539 3.01694e-11 Final line search alpha, max atom move = 1 3.01694e-11 Iterations, force evaluations = 854 1708 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.0113 | 3.0113 | 3.0113 | 0.0 | 89.68 Neigh | 0.098055 | 0.098055 | 0.098055 | 0.0 | 2.92 Comm | 0.077709 | 0.077709 | 0.077709 | 0.0 | 2.31 Output | 0.00036502 | 0.00036502 | 0.00036502 | 0.0 | 0.01 Modify | 0.0016754 | 0.0016754 | 0.0016754 | 0.0 | 0.05 Other | | 0.1686 | | | 5.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5879 ave 5879 max 5879 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35766 ave 35766 max 35766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35766 Ave neighs/atom = 308.328 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 : 303446 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 303446 -343.57033 -343.57033 182.38971 -250.92667 2.7004798 795.39531 -343.57033 0 303500 -343.57356 -343.57356 64.433818 67.692548 72.202338 53.406568 -343.57356 0 303600 -343.57366 -343.57366 6.4421201 6.9957028 6.0540776 6.2765799 -343.57366 0 303700 -343.57366 -343.57366 0.1497702 1.0269441 -2.6629207 2.0852872 -343.57366 0 303800 -343.57366 -343.57366 -0.46950109 0.56104836 -1.0079675 -0.96158416 -343.57366 0 303900 -343.57366 -343.57366 0.11398815 0.042219203 0.036207335 0.26353792 -343.57366 0 304000 -343.57366 -343.57366 0.075505604 -0.016889439 -0.096114311 0.33952056 -343.57366 0 304100 -343.57366 -343.57366 0.21161753 0.15196034 0.19762262 0.28526963 -343.57366 0 304200 -343.57366 -343.57366 -0.15126106 -0.23007305 -0.23356429 0.0098541656 -343.57366 0 304300 -343.57366 -343.57366 -0.13134477 -0.17651142 -0.1249398 -0.092583092 -343.57366 0 304400 -343.57366 -343.57366 -0.0063831578 -0.043662465 -0.017695297 0.042208288 -343.57366 0 304500 -343.57366 -343.57366 -0.016885803 -0.0081083043 -0.030210509 -0.012338595 -343.57366 0 304600 -343.57366 -343.57366 1.2649652e-05 2.1205773e-05 5.7094459e-07 1.6172237e-05 -343.57366 0 304700 -343.57366 -343.57366 -3.1790469e-07 -3.4718172e-07 -3.3214793e-07 -2.7438442e-07 -343.57366 0 304800 -343.57366 -343.57366 -3.7827422e-10 -4.0460167e-09 9.8617393e-10 1.9250201e-09 -343.57366 0 304862 -343.57366 -343.57366 9.2275864e-10 1.9686259e-10 4.4589696e-11 2.5268236e-09 -343.57366 0 Loop time of 5.08342 on 1 procs for 1416 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.570329912 -343.573662873 -343.573662873 Force two-norm initial, final = 1.06018 4.74708e-12 Force max component initial, final = 0.977878 3.10635e-12 Final line search alpha, max atom move = 1 3.10635e-12 Iterations, force evaluations = 1416 2832 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.6147 | 4.6147 | 4.6147 | 0.0 | 90.78 Neigh | 0.11099 | 0.11099 | 0.11099 | 0.0 | 2.18 Comm | 0.092265 | 0.092265 | 0.092265 | 0.0 | 1.82 Output | 0.00042605 | 0.00042605 | 0.00042605 | 0.0 | 0.01 Modify | 0.0026956 | 0.0026956 | 0.0026956 | 0.0 | 0.05 Other | | 0.2623 | | | 5.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5878 ave 5878 max 5878 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35758 ave 35758 max 35758 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35758 Ave neighs/atom = 308.259 Neighbor list builds = 96 Dangerous builds = 55 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 304862 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 304862 -343.49313 -343.49313 147.3507 -192.55775 5.3418225 629.26804 -343.49313 0 304900 -343.49506 -343.49506 33.530228 18.577745 45.373784 36.639155 -343.49506 0 305000 -343.49517 -343.49517 -2.4579136 2.2477534 -1.4331393 -8.1883549 -343.49517 0 305100 -343.49517 -343.49517 2.2974313 2.037282 1.855915 2.9990969 -343.49517 0 305200 -343.49517 -343.49517 -0.010200431 -1.0493588 1.1134227 -0.09466521 -343.49517 0 305300 -343.49517 -343.49517 -0.0068779363 0.00176884 -0.035542423 0.013139774 -343.49517 0 305400 -343.49517 -343.49517 -0.013025918 -0.039739859 -0.0044840471 0.0051461526 -343.49517 0 305436 -343.49517 -343.49517 0.0025586933 0.015499191 0.013185935 -0.021009047 -343.49517 0 Loop time of 2.12284 on 1 procs for 574 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.493133225 -343.495170626 -343.495170626 Force two-norm initial, final = 0.835723 5.45542e-05 Force max component initial, final = 0.773821 2.58341e-05 Final line search alpha, max atom move = 1 2.58341e-05 Iterations, force evaluations = 574 1148 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8723 | 1.8723 | 1.8723 | 0.0 | 88.20 Neigh | 0.10108 | 0.10108 | 0.10108 | 0.0 | 4.76 Comm | 0.041436 | 0.041436 | 0.041436 | 0.0 | 1.95 Output | 0.00017405 | 0.00017405 | 0.00017405 | 0.0 | 0.01 Modify | 0.0011311 | 0.0011311 | 0.0011311 | 0.0 | 0.05 Other | | 0.1067 | | | 5.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5886 ave 5886 max 5886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35754 ave 35754 max 35754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35754 Ave neighs/atom = 308.224 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 : 305436 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 305436 -343.43981 -343.43981 98.976324 -135.10542 2.1745025 429.85989 -343.43981 0 305500 -343.44076 -343.44076 -9.1408965 10.328241 -11.731514 -26.019416 -343.44076 0 305600 -343.44078 -343.44078 1.5663008 2.7598966 0.87632078 1.0626851 -343.44078 0 305700 -343.44078 -343.44078 -0.25657297 -0.68991999 -0.25681692 0.177018 -343.44078 0 305800 -343.44078 -343.44078 0.0034738397 0.011814091 0.0059599648 -0.007352537 -343.44078 0 305900 -343.44078 -343.44078 0.0026636175 -0.0030901283 0.02920864 -0.018127659 -343.44078 0 305956 -343.44078 -343.44078 0.0095535316 0.012974931 0.010595051 0.0050906131 -343.44078 0 Loop time of 1.89234 on 1 procs for 520 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.43981153 -343.440781364 -343.440781364 Force two-norm initial, final = 0.57264 2.44659e-05 Force max component initial, final = 0.528708 1.59616e-05 Final line search alpha, max atom move = 1 1.59616e-05 Iterations, force evaluations = 520 1040 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6954 | 1.6954 | 1.6954 | 0.0 | 89.59 Neigh | 0.063355 | 0.063355 | 0.063355 | 0.0 | 3.35 Comm | 0.035703 | 0.035703 | 0.035703 | 0.0 | 1.89 Output | 0.00014997 | 0.00014997 | 0.00014997 | 0.0 | 0.01 Modify | 0.00099254 | 0.00099254 | 0.00099254 | 0.0 | 0.05 Other | | 0.09673 | | | 5.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5886 ave 5886 max 5886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35762 ave 35762 max 35762 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35762 Ave neighs/atom = 308.293 Neighbor list builds = 55 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 : 305956 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 305956 -343.41095 -343.41095 44.943746 -80.501671 -5.98118 221.31409 -343.41095 0 306000 -343.41124 -343.41124 23.40474 51.154238 29.09203 -10.032047 -343.41124 0 306100 -343.41125 -343.41125 -3.510106 -4.5265161 -3.7765821 -2.2272197 -343.41125 0 306200 -343.41125 -343.41125 1.5576212 1.5617522 1.6083704 1.5027411 -343.41125 0 306300 -343.41125 -343.41125 0.015329626 0.14064523 0.17772549 -0.27238183 -343.41125 0 306400 -343.41125 -343.41125 0.27809047 0.038573788 0.091674548 0.70402306 -343.41125 0 306500 -343.41125 -343.41125 -0.052606482 0.019813647 0.022780485 -0.20041358 -343.41125 0 306600 -343.41125 -343.41125 -0.26381544 -0.28895715 -0.39186989 -0.11061929 -343.41125 0 306700 -343.41125 -343.41125 0.078158468 0.10550355 0.0024188044 0.12655305 -343.41125 0 306800 -343.41125 -343.41125 -0.035641392 -0.010166583 0.074994298 -0.17175189 -343.41125 0 306851 -343.41125 -343.41125 0.016466159 0.009541997 -0.012709912 0.052566391 -343.41125 0 Loop time of 3.18746 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 = -343.410953304 -343.411252662 -343.411252662 Force two-norm initial, final = 0.300296 6.92776e-05 Force max component initial, final = 0.272242 6.46617e-05 Final line search alpha, max atom move = 1 6.46617e-05 Iterations, force evaluations = 895 1790 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.9142 | 2.9142 | 2.9142 | 0.0 | 91.43 Neigh | 0.048224 | 0.048224 | 0.048224 | 0.0 | 1.51 Comm | 0.057116 | 0.057116 | 0.057116 | 0.0 | 1.79 Output | 0.00026917 | 0.00026917 | 0.00026917 | 0.0 | 0.01 Modify | 0.0017006 | 0.0017006 | 0.0017006 | 0.0 | 0.05 Other | | 0.1659 | | | 5.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5877 ave 5877 max 5877 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35762 ave 35762 max 35762 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35762 Ave neighs/atom = 308.293 Neighbor list builds = 42 Dangerous builds = 25 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 306851 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 306851 -343.40697 -343.40697 5.3299278 -11.716429 -2.0960979 29.80231 -343.40697 0 306900 -343.40699 -343.40699 2.2506657 1.9987751 5.2167138 -0.46349171 -343.40699 0 307000 -343.40699 -343.40699 0.20991866 0.51515571 -0.1797513 0.29435156 -343.40699 0 307100 -343.40699 -343.40699 -0.37969743 -0.22843882 -0.33490722 -0.57574624 -343.40699 0 307200 -343.40699 -343.40699 -0.024240207 -0.079087778 -0.057195427 0.063562583 -343.40699 0 307300 -343.40699 -343.40699 0.021501028 0.022340231 0.018144153 0.024018701 -343.40699 0 307400 -343.40699 -343.40699 -0.0012976324 -0.0054190894 0.0014621052 6.4086978e-05 -343.40699 0 307459 -343.40699 -343.40699 -0.0015460458 -0.009007256 -0.00046179174 0.0048309102 -343.40699 0 Loop time of 2.14144 on 1 procs for 608 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.40697124 -343.406994796 -343.406994796 Force two-norm initial, final = 0.0451601 1.26893e-05 Force max component initial, final = 0.0366629 1.10809e-05 Final line search alpha, max atom move = 1 1.10809e-05 Iterations, force evaluations = 608 1216 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9808 | 1.9808 | 1.9808 | 0.0 | 92.50 Neigh | 0.0092018 | 0.0092018 | 0.0092018 | 0.0 | 0.43 Comm | 0.037495 | 0.037495 | 0.037495 | 0.0 | 1.75 Output | 0.00018215 | 0.00018215 | 0.00018215 | 0.0 | 0.01 Modify | 0.0011506 | 0.0011506 | 0.0011506 | 0.0 | 0.05 Other | | 0.1126 | | | 5.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5877 ave 5877 max 5877 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35758 ave 35758 max 35758 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35758 Ave neighs/atom = 308.259 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 : 307459 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 307459 -343.42767 -343.42767 -43.843919 47.777048 -2.8411816 -176.46762 -343.42767 0 307500 -343.42783 -343.42783 1.6138056 0.73830557 0.69383522 3.4092761 -343.42783 0 307600 -343.42783 -343.42783 0.10077271 -1.0239537 1.5425355 -0.2162636 -343.42783 0 307700 -343.42784 -343.42784 0.10948065 0.36549719 -0.042485398 0.0054301512 -343.42784 0 307800 -343.42784 -343.42784 0.038399021 -0.12922935 0.16587535 0.07855107 -343.42784 0 307900 -343.42784 -343.42784 -0.14309438 -0.13445683 -0.15156457 -0.14326175 -343.42784 0 308000 -343.42784 -343.42784 -0.021874657 0.028169294 -0.017943993 -0.075849272 -343.42784 0 308100 -343.42784 -343.42784 0.0018928846 0.018391208 0.004551775 -0.01726433 -343.42784 0 308105 -343.42784 -343.42784 -0.010897605 -0.015809092 -0.029399697 0.012515974 -343.42784 0 Loop time of 2.30822 on 1 procs for 646 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.427674912 -343.427835158 -343.427835158 Force two-norm initial, final = 0.231903 5.01623e-05 Force max component initial, final = 0.217093 3.61663e-05 Final line search alpha, max atom move = 1 3.61663e-05 Iterations, force evaluations = 646 1292 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.106 | 2.106 | 2.106 | 0.0 | 91.24 Neigh | 0.039278 | 0.039278 | 0.039278 | 0.0 | 1.70 Comm | 0.041616 | 0.041616 | 0.041616 | 0.0 | 1.80 Output | 0.00023007 | 0.00023007 | 0.00023007 | 0.0 | 0.01 Modify | 0.0012312 | 0.0012312 | 0.0012312 | 0.0 | 0.05 Other | | 0.1199 | | | 5.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5877 ave 5877 max 5877 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35750 ave 35750 max 35750 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35750 Ave neighs/atom = 308.19 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 : 308105 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 308105 -343.47274 -343.47274 -82.88996 109.79414 -4.3766689 -354.08735 -343.47274 0 308200 -343.47342 -343.47342 -27.108569 -48.202794 -36.945498 3.8225836 -343.47342 0 308300 -343.47342 -343.47342 -0.75409274 -1.1025616 -2.0264198 0.86670316 -343.47342 0 308400 -343.47342 -343.47342 -0.90327304 -1.2453906 -1.1445909 -0.31983769 -343.47342 0 308500 -343.47342 -343.47342 -0.014477876 -0.02156185 0.0039672867 -0.025839065 -343.47342 0 308600 -343.47342 -343.47342 0.032127219 0.028702867 0.055009212 0.012669576 -343.47342 0 308700 -343.47342 -343.47342 -0.0044887877 -0.00081980898 -0.0070375291 -0.005609025 -343.47342 0 308781 -343.47342 -343.47342 -2.9544427e-05 0.00013797421 -0.00058023197 0.00035362447 -343.47342 0 Loop time of 2.42906 on 1 procs for 676 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.472743984 -343.473424792 -343.473424792 Force two-norm initial, final = 0.470995 8.61968e-07 Force max component initial, final = 0.435578 7.13707e-07 Final line search alpha, max atom move = 1 7.13707e-07 Iterations, force evaluations = 676 1352 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2048 | 2.2048 | 2.2048 | 0.0 | 90.77 Neigh | 0.052747 | 0.052747 | 0.052747 | 0.0 | 2.17 Comm | 0.044426 | 0.044426 | 0.044426 | 0.0 | 1.83 Output | 0.00020194 | 0.00020194 | 0.00020194 | 0.0 | 0.01 Modify | 0.0012906 | 0.0012906 | 0.0012906 | 0.0 | 0.05 Other | | 0.1256 | | | 5.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5869 ave 5869 max 5869 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35738 ave 35738 max 35738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35738 Ave neighs/atom = 308.086 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 : 308781 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 308781 -343.54169 -343.54169 -124.31558 167.00813 -4.496461 -535.45843 -343.54169 0 308800 -343.54305 -343.54305 -22.734969 -2.1282108 -44.353551 -21.723146 -343.54305 0 308900 -343.54325 -343.54325 -9.8505635 -3.0717897 -16.685451 -9.7944495 -343.54325 0 309000 -343.54325 -343.54325 2.4820539 1.0796454 1.9205573 4.445959 -343.54325 0 309100 -343.54326 -343.54326 0.50884555 0.32184863 0.54845298 0.65623503 -343.54326 0 309200 -343.54326 -343.54326 0.025683736 -0.13572823 0.18950027 0.02327917 -343.54326 0 309300 -343.54326 -343.54326 0.11444534 0.23242966 0.030897206 0.080009152 -343.54326 0 309400 -343.54326 -343.54326 -0.005793857 0.041146671 -0.063387897 0.0048596554 -343.54326 0 309500 -343.54326 -343.54326 1.7018079e-05 0.004182593 -0.0027324691 -0.0013990697 -343.54326 0 309551 -343.54326 -343.54326 -0.00070019648 -0.00054737668 -0.00088901109 -0.00066420167 -343.54326 0 Loop time of 2.78759 on 1 procs for 770 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.541692212 -343.543255524 -343.543255524 Force two-norm initial, final = 0.712409 1.82824e-06 Force max component initial, final = 0.658615 1.09335e-06 Final line search alpha, max atom move = 1 1.09335e-06 Iterations, force evaluations = 770 1540 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5113 | 2.5113 | 2.5113 | 0.0 | 90.09 Neigh | 0.080049 | 0.080049 | 0.080049 | 0.0 | 2.87 Comm | 0.051689 | 0.051689 | 0.051689 | 0.0 | 1.85 Output | 0.000247 | 0.000247 | 0.000247 | 0.0 | 0.01 Modify | 0.0014482 | 0.0014482 | 0.0014482 | 0.0 | 0.05 Other | | 0.1428 | | | 5.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5871 ave 5871 max 5871 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35747 ave 35747 max 35747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35747 Ave neighs/atom = 308.164 Neighbor list builds = 70 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 : 309551 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 309551 -343.63363 -343.63363 -156.58807 230.65551 -1.3782483 -699.04147 -343.63363 0 309600 -343.63624 -343.63624 3.4094116 7.6153157 11.466456 -8.8535364 -343.63624 0 309700 -343.63635 -343.63635 3.8150664 5.7018827 3.6100704 2.1332461 -343.63635 0 309800 -343.63635 -343.63635 -0.60224641 -1.6840443 -0.79272753 0.67003264 -343.63635 0 309900 -343.63635 -343.63635 -0.63291376 -0.63328335 -0.95882231 -0.30663562 -343.63635 0 310000 -343.63635 -343.63635 -0.61293007 -0.97863157 -0.39832933 -0.46182931 -343.63635 0 310100 -343.63635 -343.63635 -0.18522411 -0.31054926 -0.2397258 -0.0053972765 -343.63635 0 310200 -343.63635 -343.63635 -0.082083032 -0.071126021 0.066112824 -0.2412359 -343.63635 0 310300 -343.63635 -343.63635 0.041618194 0.25224015 -0.0028463333 -0.12453924 -343.63635 0 310400 -343.63635 -343.63635 -0.025725656 -0.016159658 -0.077884441 0.016867132 -343.63635 0 310500 -343.63635 -343.63635 0.004652658 0.0070745236 0.0016771486 0.005206302 -343.63635 0 310600 -343.63635 -343.63635 0.0019878033 0.0050550057 -0.0093108474 0.010219252 -343.63635 0 310619 -343.63635 -343.63635 -0.0012061548 -0.0011636443 -0.0012422616 -0.0012125587 -343.63635 0 Loop time of 3.88696 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 = -343.633634489 -343.636354075 -343.636354075 Force two-norm initial, final = 0.934906 5.09115e-06 Force max component initial, final = 0.859675 1.52748e-06 Final line search alpha, max atom move = 1 1.52748e-06 Iterations, force evaluations = 1068 2136 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.4789 | 3.4789 | 3.4789 | 0.0 | 89.50 Neigh | 0.13406 | 0.13406 | 0.13406 | 0.0 | 3.45 Comm | 0.073227 | 0.073227 | 0.073227 | 0.0 | 1.88 Output | 0.00034595 | 0.00034595 | 0.00034595 | 0.0 | 0.01 Modify | 0.0020049 | 0.0020049 | 0.0020049 | 0.0 | 0.05 Other | | 0.1984 | | | 5.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5872 ave 5872 max 5872 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35740 ave 35740 max 35740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35740 Ave neighs/atom = 308.103 Neighbor list builds = 117 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 : 310619 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 310619 -343.74721 -343.74721 -185.48888 275.95054 6.6415538 -839.05874 -343.74721 0 310700 -343.75118 -343.75118 11.009045 -9.6582001 8.4142815 34.271053 -343.75118 0 310800 -343.75128 -343.75128 -1.130748 -2.7682103 -1.4604718 0.83643823 -343.75128 0 310900 -343.75128 -343.75128 -1.0920892 0.67513643 -0.065526077 -3.8858779 -343.75128 0 311000 -343.75128 -343.75128 0.66277604 0.64123158 0.5795062 0.76759033 -343.75128 0 311100 -343.75128 -343.75128 -0.41418503 -0.18270331 -0.29890264 -0.76094914 -343.75128 0 311200 -343.75128 -343.75128 0.0018037014 0.017709472 0.020130569 -0.032428937 -343.75128 0 311300 -343.75128 -343.75128 -0.0028328415 -0.002659008 -0.0034268072 -0.0024127091 -343.75128 0 311400 -343.75128 -343.75128 -1.6240919e-06 -1.1266086e-05 7.9087508e-06 -1.5149406e-06 -343.75128 0 311469 -343.75128 -343.75128 1.7358631e-09 -2.1842771e-08 -1.938482e-08 4.643518e-08 -343.75128 0 Loop time of 3.09617 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 = -343.747213057 -343.751278483 -343.751278483 Force two-norm initial, final = 1.12269 7.0353e-11 Force max component initial, final = 1.03164 5.70978e-11 Final line search alpha, max atom move = 1 5.70978e-11 Iterations, force evaluations = 850 1700 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.7697 | 2.7697 | 2.7697 | 0.0 | 89.46 Neigh | 0.10728 | 0.10728 | 0.10728 | 0.0 | 3.46 Comm | 0.058659 | 0.058659 | 0.058659 | 0.0 | 1.89 Output | 0.00028276 | 0.00028276 | 0.00028276 | 0.0 | 0.01 Modify | 0.0015931 | 0.0015931 | 0.0015931 | 0.0 | 0.05 Other | | 0.1586 | | | 5.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5881 ave 5881 max 5881 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35800 ave 35800 max 35800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35800 Ave neighs/atom = 308.621 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 : 311469 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 311469 -343.88022 -343.88022 -220.2462 302.77625 10.176568 -973.69141 -343.88022 0 311500 -343.88521 -343.88521 -52.378353 -23.119899 -101.192 -32.823158 -343.88521 0 311600 -343.8857 -343.8857 -12.281211 -34.838497 -15.598895 13.59376 -343.8857 0 311700 -343.88572 -343.88572 -0.84585953 -0.30526634 -1.7709884 -0.46132383 -343.88572 0 311800 -343.88572 -343.88572 -0.12444629 -0.019117843 -0.036143719 -0.3180773 -343.88572 0 311900 -343.88572 -343.88572 -0.062031375 0.042224616 -0.012113387 -0.21620536 -343.88572 0 312000 -343.88572 -343.88572 0.010768101 -0.0026948886 0.01115429 0.023844902 -343.88572 0 312092 -343.88572 -343.88572 0.0001924862 -3.5887631e-05 0.00052711309 8.6233133e-05 -343.88572 0 Loop time of 2.31841 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 = -343.880217001 -343.885720562 -343.885720562 Force two-norm initial, final = 1.29594 6.94757e-07 Force max component initial, final = 1.19686 6.47786e-07 Final line search alpha, max atom move = 1 6.47786e-07 Iterations, force evaluations = 623 1246 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0275 | 2.0275 | 2.0275 | 0.0 | 87.45 Neigh | 0.12759 | 0.12759 | 0.12759 | 0.0 | 5.50 Comm | 0.046017 | 0.046017 | 0.046017 | 0.0 | 1.98 Output | 0.00019407 | 0.00019407 | 0.00019407 | 0.0 | 0.01 Modify | 0.0011895 | 0.0011895 | 0.0011895 | 0.0 | 0.05 Other | | 0.1159 | | | 5.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5873 ave 5873 max 5873 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35823 ave 35823 max 35823 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35823 Ave neighs/atom = 308.819 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 : 312092 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 312092 -344.02893 -344.02893 -249.46855 303.48716 17.499002 -1069.3918 -344.02893 0 312100 -344.03354 -344.03354 -14.885862 8.274079 61.325473 -114.25714 -344.03354 0 312200 -344.03558 -344.03558 -13.714539 28.802644 -58.022912 -11.923348 -344.03558 0 312300 -344.03572 -344.03572 0.41875922 1.8388008 -1.7749736 1.1924505 -344.03572 0 312400 -344.03572 -344.03572 -2.1724762 -2.7972998 -2.1139791 -1.6061497 -344.03572 0 312500 -344.03572 -344.03572 -0.28325521 0.14506273 -0.36899455 -0.6258338 -344.03572 0 312600 -344.03572 -344.03572 -0.041624273 0.077764656 0.15265523 -0.3552927 -344.03572 0 312700 -344.03572 -344.03572 -0.023737843 0.0056090851 0.015364568 -0.092187182 -344.03572 0 312709 -344.03572 -344.03572 0.0005940982 -0.00021206198 0.0073403792 -0.0053460226 -344.03572 0 Loop time of 2.33002 on 1 procs for 617 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -344.028925211 -344.035723077 -344.035723077 Force two-norm initial, final = 1.41398 1.62099e-05 Force max component initial, final = 1.31411 9.01788e-06 Final line search alpha, max atom move = 1 9.01788e-06 Iterations, force evaluations = 617 1234 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0107 | 2.0107 | 2.0107 | 0.0 | 86.30 Neigh | 0.15488 | 0.15488 | 0.15488 | 0.0 | 6.65 Comm | 0.047779 | 0.047779 | 0.047779 | 0.0 | 2.05 Output | 0.00021458 | 0.00021458 | 0.00021458 | 0.0 | 0.01 Modify | 0.0011697 | 0.0011697 | 0.0011697 | 0.0 | 0.05 Other | | 0.1153 | | | 4.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5881 ave 5881 max 5881 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35823 ave 35823 max 35823 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35823 Ave neighs/atom = 308.819 Neighbor list builds = 136 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 : 312709 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 312709 -344.18832 -344.18832 -250.42671 309.78342 49.22444 -1110.288 -344.18832 0 312800 -344.19573 -344.19573 -21.965532 -22.878202 -23.182057 -19.836338 -344.19573 0 312900 -344.19588 -344.19588 -11.135234 -20.507029 -17.491022 4.5923483 -344.19588 0 313000 -344.19589 -344.19589 -1.510084 -2.3771879 -0.17936402 -1.9737 -344.19589 0 313100 -344.1959 -344.1959 -0.34766698 0.7718665 -0.60788909 -1.2069783 -344.1959 0 313200 -344.1959 -344.1959 0.24276661 0.17622966 0.23134374 0.32072643 -344.1959 0 313300 -344.1959 -344.1959 -0.11799874 -0.077611708 0.028294736 -0.30467925 -344.1959 0 313400 -344.1959 -344.1959 0.0007466894 -0.00053960184 -0.0010801524 0.0038598224 -344.1959 0 313500 -344.1959 -344.1959 6.3803147e-05 0.0001838352 0.00014892383 -0.00014134959 -344.1959 0 313600 -344.1959 -344.1959 8.7306753e-09 1.4444449e-08 -2.7134488e-09 1.4461026e-08 -344.1959 0 313669 -344.1959 -344.1959 -4.3103611e-09 -5.7976066e-09 -2.8268344e-09 -4.3066422e-09 -344.1959 0 Loop time of 3.56137 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 = -344.188316627 -344.195897864 -344.195897864 Force two-norm initial, final = 1.4686 1.43511e-11 Force max component initial, final = 1.36391 7.11806e-12 Final line search alpha, max atom move = 1 7.11806e-12 Iterations, force evaluations = 960 1920 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.1207 | 3.1207 | 3.1207 | 0.0 | 87.63 Neigh | 0.18871 | 0.18871 | 0.18871 | 0.0 | 5.30 Comm | 0.070776 | 0.070776 | 0.070776 | 0.0 | 1.99 Output | 0.00028968 | 0.00028968 | 0.00028968 | 0.0 | 0.01 Modify | 0.0018222 | 0.0018222 | 0.0018222 | 0.0 | 0.05 Other | | 0.1791 | | | 5.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5881 ave 5881 max 5881 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35835 ave 35835 max 35835 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35835 Ave neighs/atom = 308.922 Neighbor list builds = 166 Dangerous builds = 101 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 313669 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 313669 -344.35097 -344.35097 -264.64502 269.73114 61.470127 -1125.1363 -344.35097 0 313700 -344.35778 -344.35778 -216.29199 -188.51793 -286.36149 -173.99655 -344.35778 0 313800 -344.35883 -344.35883 -28.712709 -50.829123 -14.950961 -20.358043 -344.35883 0 313900 -344.35883 -344.35883 -1.105349 -0.76296988 -1.913739 -0.63933798 -344.35883 0 314000 -344.35883 -344.35883 -0.57395044 -0.93322215 1.3296419 -2.1182711 -344.35883 0 314100 -344.35884 -344.35884 -0.45981744 0.077816998 0.21391076 -1.6711801 -344.35884 0 314200 -344.35884 -344.35884 -0.13254468 -0.20894628 -0.1304549 -0.058232866 -344.35884 0 314300 -344.35884 -344.35884 -0.082598572 -0.11997352 -0.10617284 -0.021649358 -344.35884 0 314400 -344.35884 -344.35884 0.0037407723 0.029002985 -0.0090734857 -0.0087071827 -344.35884 0 314500 -344.35884 -344.35884 0.0067850116 0.0048105227 0.010378634 0.0051658776 -344.35884 0 314525 -344.35884 -344.35884 -0.0011344428 0.0010017377 -0.0038470135 -0.00055805268 -344.35884 0 Loop time of 3.13165 on 1 procs for 856 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -344.3509676 -344.358835231 -344.358835231 Force two-norm initial, final = 1.47532 4.97978e-06 Force max component initial, final = 1.38171 4.72298e-06 Final line search alpha, max atom move = 1 4.72298e-06 Iterations, force evaluations = 856 1712 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.7828 | 2.7828 | 2.7828 | 0.0 | 88.86 Neigh | 0.12723 | 0.12723 | 0.12723 | 0.0 | 4.06 Comm | 0.060487 | 0.060487 | 0.060487 | 0.0 | 1.93 Output | 0.00028372 | 0.00028372 | 0.00028372 | 0.0 | 0.01 Modify | 0.001651 | 0.001651 | 0.001651 | 0.0 | 0.05 Other | | 0.1592 | | | 5.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5881 ave 5881 max 5881 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35838 ave 35838 max 35838 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35838 Ave neighs/atom = 308.948 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 : 314525 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 314525 -344.50798 -344.50798 -251.68736 216.04695 92.937588 -1064.0466 -344.50798 0 314600 -344.51489 -344.51489 -53.582841 -36.618179 -114.32078 -9.8095616 -344.51489 0 314700 -344.51519 -344.51519 11.060303 25.738744 4.0877328 3.3544338 -344.51519 0 314800 -344.5152 -344.5152 0.6237446 0.25556296 0.3662582 1.2494126 -344.5152 0 314900 -344.5152 -344.5152 0.26095146 0.26048241 0.28000535 0.24236661 -344.5152 0 315000 -344.5152 -344.5152 0.031824623 0.031060375 -0.0052815281 0.069695022 -344.5152 0 315100 -344.5152 -344.5152 0.001241048 0.0030325323 7.5343712e-05 0.00061526804 -344.5152 0 315200 -344.5152 -344.5152 0.0013448805 0.0037776135 0.0036490239 -0.0033919958 -344.5152 0 315263 -344.5152 -344.5152 -8.4908747e-05 -8.7939281e-05 -8.3084742e-05 -8.3702216e-05 -344.5152 0 Loop time of 2.75951 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 = -344.507982679 -344.515197972 -344.515197972 Force two-norm initial, final = 1.38885 1.83106e-07 Force max component initial, final = 1.30626 1.07902e-07 Final line search alpha, max atom move = 1 1.07902e-07 Iterations, force evaluations = 738 1476 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.399 | 2.399 | 2.399 | 0.0 | 86.94 Neigh | 0.16487 | 0.16487 | 0.16487 | 0.0 | 5.97 Comm | 0.055875 | 0.055875 | 0.055875 | 0.0 | 2.02 Output | 0.00024676 | 0.00024676 | 0.00024676 | 0.0 | 0.01 Modify | 0.0014524 | 0.0014524 | 0.0014524 | 0.0 | 0.05 Other | | 0.1381 | | | 5.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5881 ave 5881 max 5881 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35874 ave 35874 max 35874 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35874 Ave neighs/atom = 309.259 Neighbor list builds = 145 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 : 315263 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 315263 -344.64877 -344.64877 -231.78465 125.093 128.89816 -949.34511 -344.64877 0 315300 -344.65416 -344.65416 -21.539462 -34.690081 -28.661736 -1.2665689 -344.65416 0 315400 -344.65455 -344.65455 -1.3860265 6.7631844 -8.8734178 -2.0478462 -344.65455 0 315500 -344.65456 -344.65456 1.0461067 0.45386477 2.3960077 0.28844777 -344.65456 0 315600 -344.65456 -344.65456 -0.3792349 -0.4353643 -0.69526475 -0.0070756601 -344.65456 0 315700 -344.65456 -344.65456 0.40425145 0.30930489 0.47369003 0.42975942 -344.65456 0 315800 -344.65456 -344.65456 0.0033362651 -0.03275666 -0.0055823745 0.048347829 -344.65456 0 315900 -344.65456 -344.65456 0.00041992236 0.019809374 0.01167614 -0.030225747 -344.65456 0 316000 -344.65456 -344.65456 -0.00014907344 0.0047278949 0.0079768694 -0.013151985 -344.65456 0 316054 -344.65456 -344.65456 -1.2222377e-05 -1.8167074e-05 9.3445911e-07 -1.9434516e-05 -344.65456 0 Loop time of 2.92391 on 1 procs for 791 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -344.648766829 -344.654562658 -344.654562658 Force two-norm initial, final = 1.23169 3.91455e-08 Force max component initial, final = 1.1651 2.38555e-08 Final line search alpha, max atom move = 1 2.38555e-08 Iterations, force evaluations = 791 1582 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5737 | 2.5737 | 2.5737 | 0.0 | 88.02 Neigh | 0.14312 | 0.14312 | 0.14312 | 0.0 | 4.89 Comm | 0.057801 | 0.057801 | 0.057801 | 0.0 | 1.98 Output | 0.00025392 | 0.00025392 | 0.00025392 | 0.0 | 0.01 Modify | 0.0014956 | 0.0014956 | 0.0014956 | 0.0 | 0.05 Other | | 0.1476 | | | 5.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5879 ave 5879 max 5879 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35878 ave 35878 max 35878 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35878 Ave neighs/atom = 309.293 Neighbor list builds = 126 Dangerous builds = 76 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 316054 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 316054 -344.76253 -344.76253 -179.15633 28.110088 179.2533 -744.83239 -344.76253 0 316100 -344.76603 -344.76603 -18.02864 -12.272611 -41.31679 -0.49651854 -344.76603 0 316200 -344.76624 -344.76624 0.025462585 -0.13876007 0.16083582 0.054312002 -344.76624 0 316300 -344.76625 -344.76625 0.63382102 0.62816493 0.72343667 0.54986146 -344.76625 0 316400 -344.76625 -344.76625 -0.81045398 -1.0988996 -0.29570889 -1.0367534 -344.76625 0 316500 -344.76625 -344.76625 0.052389339 0.036264452 0.044750729 0.076152835 -344.76625 0 316600 -344.76625 -344.76625 -0.0089150153 -0.042681555 -0.024546615 0.040483124 -344.76625 0 316700 -344.76625 -344.76625 -0.012368139 -0.017732866 -0.020589993 0.0012184413 -344.76625 0 316800 -344.76625 -344.76625 -0.00011667833 -0.00012207043 -0.00074513055 0.00051716599 -344.76625 0 316900 -344.76625 -344.76625 -2.8372383e-08 -6.0590452e-07 -7.4769076e-07 1.2684781e-06 -344.76625 0 316966 -344.76625 -344.76625 1.448876e-08 8.5269574e-09 8.7833347e-09 2.6155987e-08 -344.76625 0 Loop time of 3.29837 on 1 procs for 912 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -344.762533067 -344.766247536 -344.766247536 Force two-norm initial, final = 0.977883 5.22259e-11 Force max component initial, final = 0.913863 3.20967e-11 Final line search alpha, max atom move = 1 3.20967e-11 Iterations, force evaluations = 912 1824 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.9678 | 2.9678 | 2.9678 | 0.0 | 89.98 Neigh | 0.097641 | 0.097641 | 0.097641 | 0.0 | 2.96 Comm | 0.061595 | 0.061595 | 0.061595 | 0.0 | 1.87 Output | 0.00030017 | 0.00030017 | 0.00030017 | 0.0 | 0.01 Modify | 0.0017591 | 0.0017591 | 0.0017591 | 0.0 | 0.05 Other | | 0.1693 | | | 5.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5878 ave 5878 max 5878 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35914 ave 35914 max 35914 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35914 Ave neighs/atom = 309.603 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 : 316966 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 316966 -344.83977 -344.83977 -113.03944 -80.512334 236.1176 -494.7236 -344.83977 0 317000 -344.84135 -344.84135 -5.4839705 -12.271958 -6.9887136 2.8087605 -344.84135 0 317100 -344.84145 -344.84145 0.39573652 1.3652764 2.2444126 -2.4224794 -344.84145 0 317200 -344.84145 -344.84145 -2.3478993 -2.6202543 -2.6477538 -1.7756898 -344.84145 0 317300 -344.84146 -344.84146 0.92886479 1.1207148 1.4344967 0.23138292 -344.84146 0 317400 -344.84146 -344.84146 -0.94990387 -2.0226855 -0.33506203 -0.49196409 -344.84146 0 317500 -344.84146 -344.84146 -0.00053014747 0.038074923 -0.009549354 -0.030116012 -344.84146 0 317600 -344.84146 -344.84146 8.3899372e-05 -0.00044647512 0.0010419396 -0.00034376634 -344.84146 0 317700 -344.84146 -344.84146 7.4591183e-07 -0.00016424178 0.00016228214 4.1973697e-06 -344.84146 0 317800 -344.84146 -344.84146 2.5990129e-08 8.401406e-09 -5.28051e-08 1.2237408e-07 -344.84146 0 317886 -344.84146 -344.84146 -1.3760052e-09 -1.1885865e-09 -2.5555047e-09 -3.8392447e-10 -344.84146 0 Loop time of 3.34334 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 = -344.83976518 -344.841455393 -344.841455393 Force two-norm initial, final = 0.703482 4.11374e-12 Force max component initial, final = 0.606869 3.13397e-12 Final line search alpha, max atom move = 1 3.13397e-12 Iterations, force evaluations = 920 1840 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.9907 | 2.9907 | 2.9907 | 0.0 | 89.45 Neigh | 0.11589 | 0.11589 | 0.11589 | 0.0 | 3.47 Comm | 0.063381 | 0.063381 | 0.063381 | 0.0 | 1.90 Output | 0.0002892 | 0.0002892 | 0.0002892 | 0.0 | 0.01 Modify | 0.0017438 | 0.0017438 | 0.0017438 | 0.0 | 0.05 Other | | 0.1713 | | | 5.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5886 ave 5886 max 5886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35926 ave 35926 max 35926 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35926 Ave neighs/atom = 309.707 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 : 317886 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 317886 -344.87507 -344.87507 -51.709483 -201.50826 269.55704 -223.17723 -344.87507 0 317900 -344.8754 -344.8754 -5.0763085 66.555719 -70.446149 -11.338495 -344.8754 0 318000 -344.87548 -344.87548 2.2942041 1.7747716 1.6488507 3.45899 -344.87548 0 318100 -344.87548 -344.87548 -1.7213023 -3.3221082 -1.6956347 -0.146164 -344.87548 0 318200 -344.87548 -344.87548 -0.89579973 -1.3311478 -0.99641947 -0.35983192 -344.87548 0 318300 -344.87548 -344.87548 -0.011377546 0.37710849 0.34632574 -0.75756686 -344.87548 0 318400 -344.87548 -344.87548 -0.023346523 -0.024485814 -0.044599462 -0.00095429322 -344.87548 0 318500 -344.87548 -344.87548 -0.00027240847 0.0002559101 -0.0019279459 0.00085481042 -344.87548 0 318538 -344.87548 -344.87548 0.00076505996 0.00041721212 0.0013069488 0.00057101897 -344.87548 0 Loop time of 2.34955 on 1 procs for 652 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -344.875065623 -344.875479173 -344.875479173 Force two-norm initial, final = 0.502695 1.83677e-06 Force max component initial, final = 0.330621 1.60263e-06 Final line search alpha, max atom move = 1 1.60263e-06 Iterations, force evaluations = 652 1304 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1216 | 2.1216 | 2.1216 | 0.0 | 90.30 Neigh | 0.061153 | 0.061153 | 0.061153 | 0.0 | 2.60 Comm | 0.043765 | 0.043765 | 0.043765 | 0.0 | 1.86 Output | 0.00021744 | 0.00021744 | 0.00021744 | 0.0 | 0.01 Modify | 0.0012341 | 0.0012341 | 0.0012341 | 0.0 | 0.05 Other | | 0.1216 | | | 5.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5886 ave 5886 max 5886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35950 ave 35950 max 35950 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35950 Ave neighs/atom = 309.914 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 : 318538 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 318538 -344.86902 -344.86902 15.87222 -306.37814 293.74792 60.246877 -344.86902 0 318600 -344.86916 -344.86916 -7.2079808 -7.896036 -5.1123051 -8.6156011 -344.86916 0 318700 -344.86916 -344.86916 -1.2196656 -0.24141009 0.67947257 -4.0970591 -344.86916 0 318800 -344.86916 -344.86916 0.6026713 -0.1026241 3.2891333 -1.3784953 -344.86916 0 318900 -344.86916 -344.86916 0.072060099 0.012913582 0.11252045 0.090746267 -344.86916 0 319000 -344.86916 -344.86916 -0.00058456565 -0.0047946315 0.00075716171 0.0022837728 -344.86916 0 319001 -344.86916 -344.86916 -0.0031188691 0.0069355953 -0.0069936835 -0.0092985191 -344.86916 0 Loop time of 1.66737 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 = -344.869018842 -344.869158856 -344.869158856 Force two-norm initial, final = 0.526782 1.9109e-05 Force max component initial, final = 0.375764 1.14042e-05 Final line search alpha, max atom move = 1 1.14042e-05 Iterations, force evaluations = 463 926 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5071 | 1.5071 | 1.5071 | 0.0 | 90.39 Neigh | 0.042257 | 0.042257 | 0.042257 | 0.0 | 2.53 Comm | 0.03091 | 0.03091 | 0.03091 | 0.0 | 1.85 Output | 0.00016499 | 0.00016499 | 0.00016499 | 0.0 | 0.01 Modify | 0.00087285 | 0.00087285 | 0.00087285 | 0.0 | 0.05 Other | | 0.08611 | | | 5.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5886 ave 5886 max 5886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35966 ave 35966 max 35966 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35966 Ave neighs/atom = 310.052 Neighbor list builds = 37 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 : 319001 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 319001 -344.82788 -344.82788 53.513876 -413.86141 309.96156 264.44148 -344.82788 0 319100 -344.8285 -344.8285 -17.312816 -33.936288 -11.399103 -6.6030568 -344.8285 0 319200 -344.8285 -344.8285 0.4320898 1.2566717 -0.38628877 0.42588644 -344.8285 0 319300 -344.8285 -344.8285 0.8616774 1.5062757 1.1528311 -0.074074623 -344.8285 0 319400 -344.8285 -344.8285 -0.076958456 -0.036446114 -0.10395036 -0.090478894 -344.8285 0 319500 -344.8285 -344.8285 -0.012945763 0.0012543234 -0.020857284 -0.019234327 -344.8285 0 319600 -344.8285 -344.8285 -0.00149637 -0.00072651364 -0.0018200515 -0.0019425449 -344.8285 0 319683 -344.8285 -344.8285 0.00013248037 0.00010814661 0.00024272444 4.6570074e-05 -344.8285 0 Loop time of 2.45693 on 1 procs for 682 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -344.827876236 -344.828503934 -344.828503934 Force two-norm initial, final = 0.719743 3.33964e-07 Force max component initial, final = 0.507597 2.97646e-07 Final line search alpha, max atom move = 1 2.97646e-07 Iterations, force evaluations = 682 1364 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2198 | 2.2198 | 2.2198 | 0.0 | 90.35 Neigh | 0.063554 | 0.063554 | 0.063554 | 0.0 | 2.59 Comm | 0.045426 | 0.045426 | 0.045426 | 0.0 | 1.85 Output | 0.00018167 | 0.00018167 | 0.00018167 | 0.0 | 0.01 Modify | 0.0012925 | 0.0012925 | 0.0012925 | 0.0 | 0.05 Other | | 0.1267 | | | 5.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5886 ave 5886 max 5886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35950 ave 35950 max 35950 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35950 Ave neighs/atom = 309.914 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 : 319683 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 319683 -344.76312 -344.76312 107.83122 1.9106327 -118.94783 440.53087 -344.76312 0 319700 -344.7642 -344.7642 -17.836479 -14.811164 -29.180442 -9.5178308 -344.7642 0 319800 -344.76436 -344.76436 1.2236343 -1.1371734 2.4250718 2.3830043 -344.76436 0 319900 -344.76436 -344.76436 -0.50200076 1.1330917 -2.5862266 -0.052867365 -344.76436 0 320000 -344.76436 -344.76436 -0.081571419 -0.046914156 0.095330631 -0.29313073 -344.76436 0 320100 -344.76436 -344.76436 0.024740194 -0.079992805 0.050134421 0.10407896 -344.76436 0 320200 -344.76436 -344.76436 0.01701742 0.032350633 0.0014232492 0.017278379 -344.76436 0 320300 -344.76436 -344.76436 -0.0034411627 0.0027539247 -0.006157499 -0.0069199139 -344.76436 0 320400 -344.76436 -344.76436 -0.0013747873 -0.0014274542 -0.0013121179 -0.0013847898 -344.76436 0 320500 -344.76436 -344.76436 -5.9372761e-09 1.5403661e-07 -1.3417883e-07 -3.7669608e-08 -344.76436 0 320579 -344.76436 -344.76436 4.9211655e-08 7.0611914e-08 -2.7226993e-09 7.9745749e-08 -344.76436 0 Loop time of 3.20819 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 = -344.76311825 -344.764360675 -344.764360675 Force two-norm initial, final = 0.582133 1.31196e-10 Force max component initial, final = 0.540336 9.78038e-11 Final line search alpha, max atom move = 1 9.78038e-11 Iterations, force evaluations = 896 1792 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.917 | 2.917 | 2.917 | 0.0 | 90.92 Neigh | 0.063889 | 0.063889 | 0.063889 | 0.0 | 1.99 Comm | 0.058585 | 0.058585 | 0.058585 | 0.0 | 1.83 Output | 0.00032258 | 0.00032258 | 0.00032258 | 0.0 | 0.01 Modify | 0.0017262 | 0.0017262 | 0.0017262 | 0.0 | 0.05 Other | | 0.1667 | | | 5.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5886 ave 5886 max 5886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35938 ave 35938 max 35938 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35938 Ave neighs/atom = 309.81 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 : 320579 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 320579 -344.68533 -344.68533 131.0244 -430.45784 273.09977 550.43127 -344.68533 0 320600 -344.68703 -344.68703 12.346992 -33.067513 36.657269 33.451219 -344.68703 0 320700 -344.68728 -344.68728 3.1834588 2.7573636 -3.1743112 9.967324 -344.68728 0 320800 -344.68729 -344.68729 4.8874059 6.327682 1.3119286 7.0226071 -344.68729 0 320900 -344.68729 -344.68729 -0.42795323 -0.43065612 -0.42809307 -0.42511049 -344.68729 0 321000 -344.68729 -344.68729 0.066828932 0.30783704 0.16797136 -0.27532161 -344.68729 0 321100 -344.68729 -344.68729 0.00090310465 0.012401434 -7.3011131e-05 -0.0096191091 -344.68729 0 321200 -344.68729 -344.68729 2.6182773e-05 0.00018249604 0.00012155637 -0.00022550409 -344.68729 0 321300 -344.68729 -344.68729 -4.9638872e-07 4.0148616e-08 6.7268349e-07 -2.2019983e-06 -344.68729 0 Loop time of 2.62345 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 = -344.685328419 -344.687293477 -344.687293477 Force two-norm initial, final = 0.940991 1.69082e-08 Force max component initial, final = 0.675212 3.74517e-09 Final line search alpha, max atom move = 1 3.74517e-09 Iterations, force evaluations = 721 1442 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3446 | 2.3446 | 2.3446 | 0.0 | 89.37 Neigh | 0.09322 | 0.09322 | 0.09322 | 0.0 | 3.55 Comm | 0.049884 | 0.049884 | 0.049884 | 0.0 | 1.90 Output | 0.00023317 | 0.00023317 | 0.00023317 | 0.0 | 0.01 Modify | 0.0013564 | 0.0013564 | 0.0013564 | 0.0 | 0.05 Other | | 0.1341 | | | 5.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5886 ave 5886 max 5886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35922 ave 35922 max 35922 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35922 Ave neighs/atom = 309.672 Neighbor list builds = 82 Dangerous builds = 44 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 321300 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 321300 -344.59583 -344.59583 140.0008 -451.83543 258.10079 613.73704 -344.59583 0 321400 -344.5983 -344.5983 4.8851928 22.900804 -19.100766 10.855541 -344.5983 0 321500 -344.59832 -344.59832 -2.5362189 -4.3823812 -5.0971865 1.870911 -344.59832 0 321600 -344.59832 -344.59832 -0.48658647 0.37901693 -1.8106282 -0.028148111 -344.59832 0 321700 -344.59832 -344.59832 -0.091144703 -0.34771551 0.03547143 0.038809975 -344.59832 0 321800 -344.59832 -344.59832 0.01257726 -0.013712226 0.10479102 -0.053347011 -344.59832 0 321900 -344.59832 -344.59832 -0.1260504 -0.23049127 -0.1034552 -0.04420474 -344.59832 0 322000 -344.59832 -344.59832 0.16706498 0.22323897 0.08536428 0.19259169 -344.59832 0 322100 -344.59832 -344.59832 -0.045597884 -0.039308082 -0.047948531 -0.04953704 -344.59832 0 322200 -344.59832 -344.59832 0.0013300364 0.0036312131 0.018283155 -0.017924259 -344.59832 0 322300 -344.59832 -344.59832 0.00099445626 0.0015016058 0.00069008145 0.0007916815 -344.59832 0 322400 -344.59832 -344.59832 -1.0043048e-05 -0.00010853162 6.9023393e-05 9.3790796e-06 -344.59832 0 322500 -344.59832 -344.59832 -8.4136433e-08 -7.3439387e-08 -9.4970379e-08 -8.3999534e-08 -344.59832 0 322589 -344.59832 -344.59832 3.481918e-08 5.0090997e-08 6.3031063e-09 4.8063438e-08 -344.59832 0 Loop time of 4.65752 on 1 procs for 1289 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -344.595832829 -344.598318354 -344.598318354 Force two-norm initial, final = 1.01254 9.03117e-11 Force max component initial, final = 0.752972 6.14831e-11 Final line search alpha, max atom move = 1 6.14831e-11 Iterations, force evaluations = 1289 2578 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.1906 | 4.1906 | 4.1906 | 0.0 | 89.97 Neigh | 0.13689 | 0.13689 | 0.13689 | 0.0 | 2.94 Comm | 0.087395 | 0.087395 | 0.087395 | 0.0 | 1.88 Output | 0.00036073 | 0.00036073 | 0.00036073 | 0.0 | 0.01 Modify | 0.0024734 | 0.0024734 | 0.0024734 | 0.0 | 0.05 Other | | 0.2398 | | | 5.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5887 ave 5887 max 5887 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35890 ave 35890 max 35890 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35890 Ave neighs/atom = 309.397 Neighbor list builds = 120 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 : 322589 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 322589 -344.50493 -344.50493 157.21749 -419.20958 242.20709 648.65497 -344.50493 0 322600 -344.50699 -344.50699 -86.895033 -72.32188 -107.99208 -80.371134 -344.50699 0 322700 -344.50752 -344.50752 1.3546209 5.7317096 1.9162588 -3.5841056 -344.50752 0 322800 -344.50754 -344.50754 0.3990399 2.2736289 1.0690514 -2.1455606 -344.50754 0 322900 -344.50754 -344.50754 -0.73156024 -0.87568836 -0.65676155 -0.66223082 -344.50754 0 323000 -344.50754 -344.50754 0.014912404 -0.036621968 -0.32699541 0.40835459 -344.50754 0 323100 -344.50754 -344.50754 0.22518194 0.15837968 0.086205526 0.43096062 -344.50754 0 323200 -344.50754 -344.50754 0.19145452 0.29996432 0.32828756 -0.053888323 -344.50754 0 323300 -344.50754 -344.50754 0.0032488308 0.0048108423 0.00084259682 0.0040930532 -344.50754 0 323400 -344.50754 -344.50754 -0.00079893945 -0.0006460488 -0.00099653566 -0.00075423389 -344.50754 0 323500 -344.50754 -344.50754 3.5664006e-05 9.1176704e-06 4.8841748e-05 4.9032601e-05 -344.50754 0 323600 -344.50754 -344.50754 -1.2886837e-07 -1.3681322e-07 -4.8374124e-08 -2.0141777e-07 -344.50754 0 323642 -344.50754 -344.50754 1.9251798e-07 4.067059e-07 2.0281411e-07 -3.1966075e-08 -344.50754 0 Loop time of 3.81562 on 1 procs for 1053 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -344.504930979 -344.507540368 -344.507540368 Force two-norm initial, final = 1.01989 6.55515e-10 Force max component initial, final = 0.795936 4.99272e-10 Final line search alpha, max atom move = 1 4.99272e-10 Iterations, force evaluations = 1053 2106 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.4238 | 3.4238 | 3.4238 | 0.0 | 89.73 Neigh | 0.12209 | 0.12209 | 0.12209 | 0.0 | 3.20 Comm | 0.071862 | 0.071862 | 0.071862 | 0.0 | 1.88 Output | 0.0003233 | 0.0003233 | 0.0003233 | 0.0 | 0.01 Modify | 0.0020082 | 0.0020082 | 0.0020082 | 0.0 | 0.05 Other | | 0.1956 | | | 5.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5887 ave 5887 max 5887 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35850 ave 35850 max 35850 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35850 Ave neighs/atom = 309.052 Neighbor list builds = 107 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 : 323642 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 323642 -344.42078 -344.42078 151.53167 -381.35847 211.0586 624.89489 -344.42078 0 323700 -344.423 -344.423 -7.3915897 -2.2570497 -6.2267532 -13.690966 -344.423 0 323800 -344.42307 -344.42307 0.89486805 -0.80371556 3.7901515 -0.30183178 -344.42307 0 323900 -344.42307 -344.42307 0.39859331 -0.26781979 0.62759342 0.83600631 -344.42307 0 324000 -344.42307 -344.42307 0.1381195 0.32008029 0.10364442 -0.0093662105 -344.42307 0 324100 -344.42307 -344.42307 0.036163777 0.034840009 0.0047408262 0.068910495 -344.42307 0 324200 -344.42307 -344.42307 0.0059547282 -0.0089149644 0.015553639 0.01122551 -344.42307 0 324300 -344.42307 -344.42307 -1.8293462e-05 -5.8607938e-05 -2.7294768e-05 3.1022319e-05 -344.42307 0 324400 -344.42307 -344.42307 3.7671665e-06 6.9239806e-06 6.9172988e-06 -2.5397798e-06 -344.42307 0 324500 -344.42307 -344.42307 -1.30968e-08 -4.9225189e-08 -3.7196925e-10 1.0306757e-08 -344.42307 0 324600 -344.42307 -344.42307 1.0781436e-09 3.5231575e-10 1.0049486e-09 1.8771666e-09 -344.42307 0 324617 -344.42307 -344.42307 3.2000591e-09 5.5266186e-09 2.9287968e-09 1.1447621e-09 -344.42307 0 Loop time of 3.51871 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 = -344.420776596 -344.423072188 -344.423072188 Force two-norm initial, final = 0.959772 8.04996e-12 Force max component initial, final = 0.766912 6.78537e-12 Final line search alpha, max atom move = 1 6.78537e-12 Iterations, force evaluations = 975 1950 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.1708 | 3.1708 | 3.1708 | 0.0 | 90.11 Neigh | 0.098726 | 0.098726 | 0.098726 | 0.0 | 2.81 Comm | 0.065655 | 0.065655 | 0.065655 | 0.0 | 1.87 Output | 0.00032592 | 0.00032592 | 0.00032592 | 0.0 | 0.01 Modify | 0.0018582 | 0.0018582 | 0.0018582 | 0.0 | 0.05 Other | | 0.1813 | | | 5.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5888 ave 5888 max 5888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35826 ave 35826 max 35826 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35826 Ave neighs/atom = 308.845 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 : 324617 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 324617 -344.34929 -344.34929 124.27854 -310.89118 161.64143 522.08537 -344.34929 0 324700 -344.35088 -344.35088 3.0886718 2.590323 14.997426 -8.3217337 -344.35088 0 324800 -344.35092 -344.35092 -3.1073218 -6.5073079 -0.63063498 -2.1840224 -344.35092 0 324900 -344.35093 -344.35093 0.11802264 -0.59403113 -0.31515547 1.2632545 -344.35093 0 325000 -344.35093 -344.35093 -0.20499383 -0.0082708901 -0.22990083 -0.37680978 -344.35093 0 325040 -344.35093 -344.35093 -0.029745664 -0.055844907 -0.01113863 -0.022253455 -344.35093 0 Loop time of 1.60463 on 1 procs for 423 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -344.349285636 -344.350925434 -344.350925434 Force two-norm initial, final = 0.793538 8.16737e-05 Force max component initial, final = 0.640842 6.857e-05 Final line search alpha, max atom move = 0.5 3.4285e-05 Iterations, force evaluations = 423 847 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.379 | 1.379 | 1.379 | 0.0 | 85.94 Neigh | 0.11236 | 0.11236 | 0.11236 | 0.0 | 7.00 Comm | 0.033181 | 0.033181 | 0.033181 | 0.0 | 2.07 Output | 0.00013185 | 0.00013185 | 0.00013185 | 0.0 | 0.01 Modify | 0.00081587 | 0.00081587 | 0.00081587 | 0.0 | 0.05 Other | | 0.07913 | | | 4.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5889 ave 5889 max 5889 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35818 ave 35818 max 35818 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35818 Ave neighs/atom = 308.776 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 : 325040 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 325040 -344.29436 -344.29436 100.28018 -232.35332 121.94448 411.24937 -344.29436 0 325100 -344.29533 -344.29533 -47.312387 -18.975764 -65.23872 -57.722675 -344.29533 0 325200 -344.29535 -344.29535 1.6421303 1.677963 1.1098262 2.1386018 -344.29535 0 325300 -344.29536 -344.29536 0.93571921 2.0804195 -0.44523821 1.1719763 -344.29536 0 325400 -344.29536 -344.29536 -0.23097199 -0.39010182 -0.004910516 -0.29790365 -344.29536 0 325500 -344.29536 -344.29536 -0.03298987 -0.11277988 -0.0084264964 0.022236761 -344.29536 0 325600 -344.29536 -344.29536 -0.02688742 -0.071294549 -0.085081041 0.07571333 -344.29536 0 325636 -344.29536 -344.29536 0.0010923664 -0.0077640944 0.0038598345 0.0071813591 -344.29536 0 Loop time of 2.16559 on 1 procs for 596 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -344.294356913 -344.295362045 -344.295362045 Force two-norm initial, final = 0.61562 1.91681e-05 Force max component initial, final = 0.504865 9.53411e-06 Final line search alpha, max atom move = 1 9.53411e-06 Iterations, force evaluations = 596 1192 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9462 | 1.9462 | 1.9462 | 0.0 | 89.87 Neigh | 0.066547 | 0.066547 | 0.066547 | 0.0 | 3.07 Comm | 0.040476 | 0.040476 | 0.040476 | 0.0 | 1.87 Output | 0.00018549 | 0.00018549 | 0.00018549 | 0.0 | 0.01 Modify | 0.0011292 | 0.0011292 | 0.0011292 | 0.0 | 0.05 Other | | 0.111 | | | 5.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5897 ave 5897 max 5897 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35814 ave 35814 max 35814 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35814 Ave neighs/atom = 308.741 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 : 325636 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 325636 -344.2588 -344.2588 62.602632 -151.73024 78.403496 261.13464 -344.2588 0 325700 -344.2592 -344.2592 -4.9157565 1.0914903 -4.1416927 -11.697067 -344.2592 0 325800 -344.25921 -344.25921 -1.8759177 -1.5684409 -3.0981282 -0.96118399 -344.25921 0 325900 -344.25921 -344.25921 1.473085 3.3337847 1.1994417 -0.11397131 -344.25921 0 326000 -344.25921 -344.25921 -0.064051449 -0.21695029 0.010092084 0.014703857 -344.25921 0 326059 -344.25921 -344.25921 0.010796559 0.035958699 0.023812932 -0.027381953 -344.25921 0 Loop time of 1.56327 on 1 procs for 423 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -344.258796889 -344.25921111 -344.25921111 Force two-norm initial, final = 0.394092 9.57715e-05 Force max component initial, final = 0.320599 4.4154e-05 Final line search alpha, max atom move = 1 4.4154e-05 Iterations, force evaluations = 423 846 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3822 | 1.3822 | 1.3822 | 0.0 | 88.42 Neigh | 0.071208 | 0.071208 | 0.071208 | 0.0 | 4.56 Comm | 0.030239 | 0.030239 | 0.030239 | 0.0 | 1.93 Output | 0.00012493 | 0.00012493 | 0.00012493 | 0.0 | 0.01 Modify | 0.00081158 | 0.00081158 | 0.00081158 | 0.0 | 0.05 Other | | 0.07872 | | | 5.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5889 ave 5889 max 5889 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35810 ave 35810 max 35810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35810 Ave neighs/atom = 308.707 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 : 326059 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 326059 -344.24433 -344.24433 19.225686 -67.92593 31.891715 93.711274 -344.24433 0 326100 -344.2444 -344.2444 -2.6790336 -4.6223965 -1.3771932 -2.0375112 -344.2444 0 326200 -344.2444 -344.2444 -1.2291825 1.3576272 -3.532231 -1.5129438 -344.2444 0 326300 -344.2444 -344.2444 0.42753759 1.7560742 -0.88650561 0.41304422 -344.2444 0 326400 -344.2444 -344.2444 -0.019868228 -0.1793478 -0.065459618 0.18520273 -344.2444 0 326500 -344.2444 -344.2444 -0.0041043487 0.045385474 0.0035998217 -0.061298341 -344.2444 0 326600 -344.2444 -344.2444 -0.041627974 -0.045386305 -0.018055402 -0.061442213 -344.2444 0 326700 -344.2444 -344.2444 0.059778224 0.067108186 0.093092048 0.019134439 -344.2444 0 326800 -344.2444 -344.2444 -0.0042077259 0.001633762 0.0039972515 -0.018254191 -344.2444 0 326900 -344.2444 -344.2444 -0.00016597222 0.00033366612 0.0026752431 -0.0035068258 -344.2444 0 326917 -344.2444 -344.2444 -0.00089584977 -0.00011198258 -0.0014679451 -0.0011076217 -344.2444 0 Loop time of 3.06746 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 = -344.244326295 -344.244403387 -344.244403387 Force two-norm initial, final = 0.152803 3.87598e-06 Force max component initial, final = 0.115059 1.80236e-06 Final line search alpha, max atom move = 1 1.80236e-06 Iterations, force evaluations = 858 1716 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.8076 | 2.8076 | 2.8076 | 0.0 | 91.53 Neigh | 0.043831 | 0.043831 | 0.043831 | 0.0 | 1.43 Comm | 0.054757 | 0.054757 | 0.054757 | 0.0 | 1.79 Output | 0.00030065 | 0.00030065 | 0.00030065 | 0.0 | 0.01 Modify | 0.0016344 | 0.0016344 | 0.0016344 | 0.0 | 0.05 Other | | 0.1594 | | | 5.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5889 ave 5889 max 5889 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35822 ave 35822 max 35822 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35822 Ave neighs/atom = 308.81 Neighbor list builds = 38 Dangerous builds = 23 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 326917 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 326917 -344.25142 -344.25142 -11.714388 29.069142 -13.862931 -50.349376 -344.25142 0 327000 -344.25144 -344.25144 -0.078125778 0.33200017 0.050560287 -0.61693779 -344.25144 0 327100 -344.25144 -344.25144 -0.1436142 0.048876598 0.54922921 -1.0289484 -344.25144 0 327200 -344.25144 -344.25144 1.1583122 0.53159646 1.2076816 1.7356585 -344.25144 0 327300 -344.25144 -344.25144 0.21206684 0.35114818 0.10700761 0.17804473 -344.25144 0 327400 -344.25144 -344.25144 0.017078765 0.001584692 0.080002107 -0.030350503 -344.25144 0 327500 -344.25144 -344.25144 -0.0057049245 -0.086405543 0.012311241 0.056979529 -344.25144 0 327600 -344.25144 -344.25144 -0.0088622162 0.012384933 -0.00048799444 -0.038483588 -344.25144 0 327672 -344.25144 -344.25144 0.0011941485 0.020863172 -0.012617035 -0.0046636918 -344.25144 0 Loop time of 2.6728 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 = -344.251417367 -344.251444028 -344.251444028 Force two-norm initial, final = 0.0769942 3.66997e-05 Force max component initial, final = 0.0618207 2.56158e-05 Final line search alpha, max atom move = 1 2.56158e-05 Iterations, force evaluations = 755 1510 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4704 | 2.4704 | 2.4704 | 0.0 | 92.43 Neigh | 0.013887 | 0.013887 | 0.013887 | 0.0 | 0.52 Comm | 0.046644 | 0.046644 | 0.046644 | 0.0 | 1.75 Output | 0.00021291 | 0.00021291 | 0.00021291 | 0.0 | 0.01 Modify | 0.0014484 | 0.0014484 | 0.0014484 | 0.0 | 0.05 Other | | 0.1402 | | | 5.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5889 ave 5889 max 5889 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35802 ave 35802 max 35802 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35802 Ave neighs/atom = 308.638 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 : 327672 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 327672 -344.27995 -344.27995 -55.037762 117.5993 -65.213411 -217.49918 -344.27995 0 327700 -344.2802 -344.2802 1.1962258 5.946231 -1.548809 -0.80874451 -344.2802 0 327800 -344.28022 -344.28022 3.9378074 8.7026499 7.2785553 -4.167783 -344.28022 0 327900 -344.28023 -344.28023 0.20690793 0.084069647 -1.2396843 1.7763384 -344.28023 0 328000 -344.28023 -344.28023 -0.026651623 -0.048382578 -0.011812435 -0.019759856 -344.28023 0 328100 -344.28023 -344.28023 0.2006978 0.22997508 0.20823391 0.16388441 -344.28023 0 328200 -344.28023 -344.28023 0.0069753114 0.0049847924 0.0077760683 0.0081650736 -344.28023 0 328300 -344.28023 -344.28023 -0.0034617844 -0.0021576005 -0.0056923223 -0.0025354305 -344.28023 0 328308 -344.28023 -344.28023 0.0031918005 0.0024093984 0.0034848832 0.0036811198 -344.28023 0 Loop time of 2.27879 on 1 procs for 636 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -344.279954529 -344.280225701 -344.280225701 Force two-norm initial, final = 0.322301 7.25978e-06 Force max component initial, final = 0.267049 4.51987e-06 Final line search alpha, max atom move = 1 4.51987e-06 Iterations, force evaluations = 636 1272 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.081 | 2.081 | 2.081 | 0.0 | 91.32 Neigh | 0.037107 | 0.037107 | 0.037107 | 0.0 | 1.63 Comm | 0.040993 | 0.040993 | 0.040993 | 0.0 | 1.80 Output | 0.00020957 | 0.00020957 | 0.00020957 | 0.0 | 0.01 Modify | 0.0012324 | 0.0012324 | 0.0012324 | 0.0 | 0.05 Other | | 0.1182 | | | 5.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5881 ave 5881 max 5881 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35806 ave 35806 max 35806 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35806 Ave neighs/atom = 308.672 Neighbor list builds = 32 Dangerous builds = 17 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 328308 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 328308 -344.32864 -344.32864 -78.23544 206.7814 -99.878725 -341.60899 -344.32864 0 328400 -344.32935 -344.32935 -2.6263219 -6.6930942 5.7645463 -6.9504178 -344.32935 0 328500 -344.32936 -344.32936 0.17260634 0.54767314 0.48170618 -0.51156028 -344.32936 0 328600 -344.32936 -344.32936 0.8432712 0.6887749 0.92116537 0.91987332 -344.32936 0 328700 -344.32936 -344.32936 -0.37766735 -0.28297208 -0.15024869 -0.69978127 -344.32936 0 328800 -344.32936 -344.32936 -0.31905853 -0.12855657 -0.18116364 -0.64745537 -344.32936 0 328900 -344.32936 -344.32936 -0.2674604 -0.10652957 -0.092463125 -0.60338852 -344.32936 0 329000 -344.32936 -344.32936 -0.110896 -0.0018143854 -0.022848147 -0.30802546 -344.32936 0 329100 -344.32936 -344.32936 0.0010114621 0.019751931 -0.034798187 0.018080642 -344.32936 0 329200 -344.32936 -344.32936 -0.045052464 -0.065139667 0.041290238 -0.11130796 -344.32936 0 329300 -344.32936 -344.32936 -0.018073341 -0.038418283 -0.010377172 -0.005424568 -344.32936 0 329400 -344.32936 -344.32936 0.00053282737 -0.00012676843 -0.00036947219 0.0020947227 -344.32936 0 329500 -344.32936 -344.32936 0.000868459 -0.0030718539 0.0041027022 0.0015745286 -344.32936 0 329574 -344.32936 -344.32936 0.00019451409 -0.00040433623 0.00067896437 0.00030891414 -344.32936 0 Loop time of 4.59717 on 1 procs for 1266 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -344.328636516 -344.329364118 -344.329364118 Force two-norm initial, final = 0.519586 1.71519e-06 Force max component initial, final = 0.419407 8.33566e-07 Final line search alpha, max atom move = 1 8.33566e-07 Iterations, force evaluations = 1266 2532 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.135 | 4.135 | 4.135 | 0.0 | 89.95 Neigh | 0.13841 | 0.13841 | 0.13841 | 0.0 | 3.01 Comm | 0.08561 | 0.08561 | 0.08561 | 0.0 | 1.86 Output | 0.00037336 | 0.00037336 | 0.00037336 | 0.0 | 0.01 Modify | 0.0024343 | 0.0024343 | 0.0024343 | 0.0 | 0.05 Other | | 0.2353 | | | 5.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5880 ave 5880 max 5880 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35814 ave 35814 max 35814 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35814 Ave neighs/atom = 308.741 Neighbor list builds = 120 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 : 329574 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 329574 -344.39494 -344.39494 -107.00073 281.68514 -140.03347 -462.65385 -344.39494 0 329600 -344.39617 -344.39617 -1.1279998 -32.777379 6.4816604 22.911719 -344.39617 0 329700 -344.39631 -344.39631 3.6297107 -2.6825262 5.0989108 8.4727475 -344.39631 0 329800 -344.39632 -344.39632 -0.72324966 2.5187745 -5.6464668 0.95794332 -344.39632 0 329900 -344.39632 -344.39632 -0.02010469 0.10912673 0.050687387 -0.22012818 -344.39632 0 330000 -344.39632 -344.39632 -0.26638184 -0.31240192 -0.41507517 -0.071668442 -344.39632 0 330100 -344.39632 -344.39632 -0.027281454 -0.070261895 -0.018860267 0.0072778009 -344.39632 0 330200 -344.39632 -344.39632 -8.6012382e-05 0.00047594347 -0.00051277239 -0.00022120824 -344.39632 0 330300 -344.39632 -344.39632 4.0886467e-05 3.8170352e-05 2.2884753e-05 6.1604296e-05 -344.39632 0 330385 -344.39632 -344.39632 -7.1112019e-09 -6.0695587e-09 4.3939356e-09 -1.9657983e-08 -344.39632 0 Loop time of 2.90159 on 1 procs for 811 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -344.394942295 -344.396316046 -344.396316046 Force two-norm initial, final = 0.705954 2.79858e-11 Force max component initial, final = 0.567965 2.41359e-11 Final line search alpha, max atom move = 1 2.41359e-11 Iterations, force evaluations = 811 1622 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.6411 | 2.6411 | 2.6411 | 0.0 | 91.02 Neigh | 0.05559 | 0.05559 | 0.05559 | 0.0 | 1.92 Comm | 0.052645 | 0.052645 | 0.052645 | 0.0 | 1.81 Output | 0.00024176 | 0.00024176 | 0.00024176 | 0.0 | 0.01 Modify | 0.001523 | 0.001523 | 0.001523 | 0.0 | 0.05 Other | | 0.1505 | | | 5.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5870 ave 5870 max 5870 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35819 ave 35819 max 35819 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35819 Ave neighs/atom = 308.784 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 : 330385 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 330385 -344.47531 -344.47531 -126.9121 350.67655 -177.1529 -554.25996 -344.47531 0 330400 -344.47702 -344.47702 18.540918 -3.9481293 52.218193 7.35269 -344.47702 0 330500 -344.47726 -344.47726 -9.7843283 -34.165256 -12.051652 16.863923 -344.47726 0 330600 -344.47728 -344.47728 1.4231899 2.1744712 2.4082749 -0.31317639 -344.47728 0 330700 -344.47728 -344.47728 -1.1341964 -5.5262715 -1.2433998 3.3670821 -344.47728 0 330800 -344.47728 -344.47728 0.037578917 -0.026636422 -0.01081983 0.150193 -344.47728 0 330900 -344.47728 -344.47728 0.085267016 0.08207399 0.098776151 0.074950907 -344.47728 0 330953 -344.47728 -344.47728 -0.016743544 -0.0073310834 -0.031024073 -0.011875475 -344.47728 0 Loop time of 2.13079 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 = -344.47530984 -344.477277978 -344.477277978 Force two-norm initial, final = 0.856686 4.45871e-05 Force max component initial, final = 0.680373 3.80822e-05 Final line search alpha, max atom move = 1 3.80822e-05 Iterations, force evaluations = 568 1136 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8462 | 1.8462 | 1.8462 | 0.0 | 86.65 Neigh | 0.13436 | 0.13436 | 0.13436 | 0.0 | 6.31 Comm | 0.043214 | 0.043214 | 0.043214 | 0.0 | 2.03 Output | 0.00019622 | 0.00019622 | 0.00019622 | 0.0 | 0.01 Modify | 0.0010512 | 0.0010512 | 0.0010512 | 0.0 | 0.05 Other | | 0.1057 | | | 4.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5878 ave 5878 max 5878 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35854 ave 35854 max 35854 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35854 Ave neighs/atom = 309.086 Neighbor list builds = 116 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 : 330953 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 330953 -344.56439 -344.56439 -146.12758 394.86976 -212.89644 -620.35606 -344.56439 0 331000 -344.56675 -344.56675 -7.2816901 -38.620717 -13.212611 29.988257 -344.56675 0 331100 -344.56684 -344.56684 -1.1686338 0.024281929 -2.1726594 -1.357524 -344.56684 0 331200 -344.56685 -344.56685 0.077777792 1.0399425 0.17926009 -0.98586922 -344.56685 0 331300 -344.56685 -344.56685 -0.0035651231 -0.16715383 0.035652459 0.120806 -344.56685 0 331400 -344.56685 -344.56685 -0.0015017394 0.0030275804 0.0086071253 -0.016139924 -344.56685 0 331500 -344.56685 -344.56685 -0.0021374187 0.005537421 -0.00876738 -0.0031822971 -344.56685 0 331571 -344.56685 -344.56685 -0.0016498296 0.0019899291 -0.0052281791 -0.0017112387 -344.56685 0 Loop time of 2.26019 on 1 procs for 618 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -344.564393521 -344.566845967 -344.566845967 Force two-norm initial, final = 0.96417 8.47181e-06 Force max component initial, final = 0.761397 6.4167e-06 Final line search alpha, max atom move = 1 6.4167e-06 Iterations, force evaluations = 618 1236 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0109 | 2.0109 | 2.0109 | 0.0 | 88.97 Neigh | 0.089711 | 0.089711 | 0.089711 | 0.0 | 3.97 Comm | 0.043294 | 0.043294 | 0.043294 | 0.0 | 1.92 Output | 0.00018406 | 0.00018406 | 0.00018406 | 0.0 | 0.01 Modify | 0.0011694 | 0.0011694 | 0.0011694 | 0.0 | 0.05 Other | | 0.115 | | | 5.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5878 ave 5878 max 5878 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35862 ave 35862 max 35862 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35862 Ave neighs/atom = 309.155 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 : 331571 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 331571 -344.65498 -344.65498 -148.66599 415.54419 -242.38729 -619.15489 -344.65498 0 331600 -344.65736 -344.65736 16.769993 12.726344 3.3591048 34.22453 -344.65736 0 331700 -344.65754 -344.65754 3.7119433 17.150146 0.61555989 -6.6298757 -344.65754 0 331800 -344.65756 -344.65756 -0.42508651 -0.27738791 -0.41601701 -0.58185461 -344.65756 0 331900 -344.65756 -344.65756 0.12038487 0.11254586 0.21481253 0.033796236 -344.65756 0 332000 -344.65756 -344.65756 -0.0011608016 0.0049514625 -0.019535121 0.011101254 -344.65756 0 332100 -344.65756 -344.65756 4.8652697e-05 0.0022892619 0.00043545873 -0.0025787625 -344.65756 0 332200 -344.65756 -344.65756 0.0011906576 0.0012565785 0.0011995104 0.0011158839 -344.65756 0 332300 -344.65756 -344.65756 -2.1355314e-07 -2.8929685e-06 -7.3653295e-06 9.6176386e-06 -344.65756 0 332400 -344.65756 -344.65756 2.4818829e-08 3.9121689e-08 1.3783983e-08 2.1550814e-08 -344.65756 0 332426 -344.65756 -344.65756 3.4218965e-09 3.4824409e-09 3.9562489e-09 2.8269995e-09 -344.65756 0 Loop time of 3.14516 on 1 procs for 855 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -344.654983432 -344.657558057 -344.657558057 Force two-norm initial, final = 0.986692 1.03963e-11 Force max component initial, final = 0.759792 4.85489e-12 Final line search alpha, max atom move = 1 4.85489e-12 Iterations, force evaluations = 855 1710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.7824 | 2.7824 | 2.7824 | 0.0 | 88.47 Neigh | 0.14066 | 0.14066 | 0.14066 | 0.0 | 4.47 Comm | 0.060978 | 0.060978 | 0.060978 | 0.0 | 1.94 Output | 0.00028706 | 0.00028706 | 0.00028706 | 0.0 | 0.01 Modify | 0.0016189 | 0.0016189 | 0.0016189 | 0.0 | 0.05 Other | | 0.1592 | | | 5.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5878 ave 5878 max 5878 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35902 ave 35902 max 35902 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35902 Ave neighs/atom = 309.5 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 : 332426 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 332426 -344.73809 -344.73809 -136.97228 425.11023 -265.25127 -570.77581 -344.73809 0 332500 -344.74023 -344.74023 16.114799 57.865653 21.756102 -31.277359 -344.74023 0 332600 -344.74026 -344.74026 -0.59199514 -2.3859401 0.43916674 0.17078796 -344.74026 0 332700 -344.74026 -344.74026 0.15389748 1.4850495 -0.59233226 -0.4310248 -344.74026 0 332800 -344.74026 -344.74026 -0.053263676 -0.050988523 -0.046426521 -0.062375983 -344.74026 0 332900 -344.74026 -344.74026 -0.00013709079 -0.00016671835 -6.2996126e-05 -0.00018155789 -344.74026 0 332966 -344.74026 -344.74026 -3.8855786e-06 -8.2005664e-06 6.5920278e-06 -1.0048197e-05 -344.74026 0 Loop time of 2.01418 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 = -344.738087068 -344.74026286 -344.74026286 Force two-norm initial, final = 0.95311 2.33502e-08 Force max component initial, final = 0.7003 1.23299e-08 Final line search alpha, max atom move = 1 1.23299e-08 Iterations, force evaluations = 540 1080 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.759 | 1.759 | 1.759 | 0.0 | 87.33 Neigh | 0.11311 | 0.11311 | 0.11311 | 0.0 | 5.62 Comm | 0.040231 | 0.040231 | 0.040231 | 0.0 | 2.00 Output | 0.00015593 | 0.00015593 | 0.00015593 | 0.0 | 0.01 Modify | 0.0010424 | 0.0010424 | 0.0010424 | 0.0 | 0.05 Other | | 0.1006 | | | 5.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5878 ave 5878 max 5878 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35902 ave 35902 max 35902 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35902 Ave neighs/atom = 309.5 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 : 332966 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 332966 -344.8031 -344.8031 -102.57498 395.06131 -269.86378 -432.92248 -344.8031 0 333000 -344.80435 -344.80435 6.5273826 10.939067 -8.901681 17.544762 -344.80435 0 333100 -344.80445 -344.80445 -0.29442062 -0.028014296 -1.7593465 0.90409897 -344.80445 0 333200 -344.80445 -344.80445 -0.0056409287 0.0065158083 0.0062600495 -0.029698644 -344.80445 0 333300 -344.80445 -344.80445 0.30992963 0.73526136 -0.17559019 0.37011772 -344.80445 0 333400 -344.80445 -344.80445 -0.0039962094 0.004948512 -0.0081493409 -0.0087877993 -344.80445 0 333500 -344.80445 -344.80445 -0.0026460173 -0.0078265436 0.00017325545 -0.00028476369 -344.80445 0 333600 -344.80445 -344.80445 0.00046064296 -0.00025904083 0.0008897723 0.0007511974 -344.80445 0 333700 -344.80445 -344.80445 -1.4757159e-05 -3.9859704e-05 -4.1819952e-05 3.740818e-05 -344.80445 0 333800 -344.80445 -344.80445 8.372251e-09 1.0043249e-08 7.7745997e-09 7.2989045e-09 -344.80445 0 333853 -344.80445 -344.80445 -5.6618279e-09 -1.6306481e-09 -4.5786004e-09 -1.0776235e-08 -344.80445 0 Loop time of 3.19268 on 1 procs for 887 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -344.803099671 -344.80445105 -344.80445105 Force two-norm initial, final = 0.806837 1.61983e-11 Force max component initial, final = 0.531084 1.32209e-11 Final line search alpha, max atom move = 1 1.32209e-11 Iterations, force evaluations = 887 1774 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.8893 | 2.8893 | 2.8893 | 0.0 | 90.50 Neigh | 0.077967 | 0.077967 | 0.077967 | 0.0 | 2.44 Comm | 0.058685 | 0.058685 | 0.058685 | 0.0 | 1.84 Output | 0.00027633 | 0.00027633 | 0.00027633 | 0.0 | 0.01 Modify | 0.0016563 | 0.0016563 | 0.0016563 | 0.0 | 0.05 Other | | 0.1647 | | | 5.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5869 ave 5869 max 5869 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35882 ave 35882 max 35882 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35882 Ave neighs/atom = 309.328 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 : 333853 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 333853 -344.83908 -344.83908 -57.808743 327.69233 -261.43445 -239.68411 -344.83908 0 333900 -344.83955 -344.83955 15.736216 7.7279749 8.759159 30.721513 -344.83955 0 334000 -344.83958 -344.83958 -1.5503899 -5.0437735 2.0129767 -1.620373 -344.83958 0 334100 -344.83958 -344.83958 -2.7207701 -2.2730671 -3.2638163 -2.6254269 -344.83958 0 334200 -344.83958 -344.83958 -0.78075112 0.4567017 -0.98076377 -1.8181913 -344.83958 0 334300 -344.83958 -344.83958 -0.072321114 -0.086460855 -0.079349801 -0.051152687 -344.83958 0 334400 -344.83958 -344.83958 -0.10216189 0.044011186 -0.18307154 -0.1674253 -344.83958 0 334500 -344.83958 -344.83958 0.11774522 0.1324273 0.13883432 0.08197404 -344.83958 0 334600 -344.83958 -344.83958 0.00044561905 0.0015446294 -0.0014836244 0.0012758522 -344.83958 0 334700 -344.83958 -344.83958 3.0034436e-07 7.299976e-06 7.0292601e-06 -1.3428203e-05 -344.83958 0 334790 -344.83958 -344.83958 -4.5858991e-07 -4.8191368e-07 -2.9267522e-07 -6.0118083e-07 -344.83958 0 Loop time of 3.41615 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 = -344.839084769 -344.839582007 -344.839582007 Force two-norm initial, final = 0.599102 1.02109e-09 Force max component initial, final = 0.401949 7.37453e-10 Final line search alpha, max atom move = 1 7.37453e-10 Iterations, force evaluations = 937 1874 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.0565 | 3.0565 | 3.0565 | 0.0 | 89.47 Neigh | 0.11857 | 0.11857 | 0.11857 | 0.0 | 3.47 Comm | 0.064793 | 0.064793 | 0.064793 | 0.0 | 1.90 Output | 0.00030494 | 0.00030494 | 0.00030494 | 0.0 | 0.01 Modify | 0.0017951 | 0.0017951 | 0.0017951 | 0.0 | 0.05 Other | | 0.1742 | | | 5.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5878 ave 5878 max 5878 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35890 ave 35890 max 35890 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35890 Ave neighs/atom = 309.397 Neighbor list builds = 103 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 : 334790 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 334790 -344.8372 -344.8372 0.72791144 227.57466 -236.56526 11.174337 -344.8372 0 334800 -344.83728 -344.83728 17.047509 37.215374 3.2560502 10.671101 -344.83728 0 334900 -344.83729 -344.83729 0.61102134 1.1675743 0.56564752 0.099842192 -344.83729 0 335000 -344.83729 -344.83729 0.42277784 1.0097209 0.14956951 0.10904316 -344.83729 0 335100 -344.83729 -344.83729 -0.11470758 -0.09839583 -0.10191961 -0.14380729 -344.83729 0 335200 -344.83729 -344.83729 -0.0042514415 0.012275596 -0.013223865 -0.011806055 -344.83729 0 335300 -344.83729 -344.83729 4.2420435e-05 4.6823385e-05 -7.1566847e-05 0.00015200477 -344.83729 0 335400 -344.83729 -344.83729 -8.2309922e-06 -4.6944348e-06 -8.3183601e-06 -1.1680182e-05 -344.83729 0 335500 -344.83729 -344.83729 -2.5699758e-07 -3.4970195e-07 -3.409774e-07 -8.031338e-08 -344.83729 0 335600 -344.83729 -344.83729 -2.059187e-08 -6.5777894e-08 -3.1811068e-08 3.5813352e-08 -344.83729 0 335640 -344.83729 -344.83729 -3.0697366e-08 -1.6760046e-08 -3.4800489e-08 -4.0531563e-08 -344.83729 0 Loop time of 3.01199 on 1 procs for 850 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -344.837203761 -344.837288134 -344.837288134 Force two-norm initial, final = 0.403804 6.89652e-11 Force max component initial, final = 0.290155 4.97131e-11 Final line search alpha, max atom move = 1 4.97131e-11 Iterations, force evaluations = 850 1700 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.7763 | 2.7763 | 2.7763 | 0.0 | 92.17 Neigh | 0.023042 | 0.023042 | 0.023042 | 0.0 | 0.77 Comm | 0.053111 | 0.053111 | 0.053111 | 0.0 | 1.76 Output | 0.00029278 | 0.00029278 | 0.00029278 | 0.0 | 0.01 Modify | 0.0016434 | 0.0016434 | 0.0016434 | 0.0 | 0.05 Other | | 0.1576 | | | 5.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5879 ave 5879 max 5879 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35862 ave 35862 max 35862 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35862 Ave neighs/atom = 309.155 Neighbor list builds = 20 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 335640 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 335640 -344.79305 -344.79305 75.102186 126.55672 -207.27614 306.02598 -344.79305 0 335700 -344.79367 -344.79367 5.4538916 -11.902852 7.3785647 20.885962 -344.79367 0 335800 -344.79369 -344.79369 0.36019156 -4.3764237 0.077337499 5.3796609 -344.79369 0 335900 -344.7937 -344.7937 -0.26896325 -0.45195265 -0.52944302 0.17450591 -344.7937 0 336000 -344.7937 -344.7937 -1.9257852 -1.9981776 -1.1086238 -2.6705542 -344.7937 0 336100 -344.7937 -344.7937 -1.313685 -1.5779324 -1.5911628 -0.77195969 -344.7937 0 336200 -344.7937 -344.7937 0.024568587 -0.18658635 0.34522903 -0.084936917 -344.7937 0 336300 -344.7937 -344.7937 -3.6275726e-05 1.9992822e-05 0.00022968376 -0.00035850376 -344.7937 0 336400 -344.7937 -344.7937 6.0261257e-06 6.24937e-06 7.0425648e-06 4.7864423e-06 -344.7937 0 336429 -344.7937 -344.7937 2.2815698e-09 7.3054623e-09 1.1408569e-08 -1.1869322e-08 -344.7937 0 Loop time of 2.94265 on 1 procs for 789 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -344.793052943 -344.793696129 -344.793696129 Force two-norm initial, final = 0.492051 2.82388e-11 Force max component initial, final = 0.375351 1.45572e-11 Final line search alpha, max atom move = 1 1.45572e-11 Iterations, force evaluations = 789 1578 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5745 | 2.5745 | 2.5745 | 0.0 | 87.49 Neigh | 0.16078 | 0.16078 | 0.16078 | 0.0 | 5.46 Comm | 0.058527 | 0.058527 | 0.058527 | 0.0 | 1.99 Output | 0.00026798 | 0.00026798 | 0.00026798 | 0.0 | 0.01 Modify | 0.0015028 | 0.0015028 | 0.0015028 | 0.0 | 0.05 Other | | 0.1471 | | | 5.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5880 ave 5880 max 5880 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35874 ave 35874 max 35874 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35874 Ave neighs/atom = 309.259 Neighbor list builds = 140 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 : 336429 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 336429 -344.70801 -344.70801 131.9214 -9.7700235 -168.89006 574.42429 -344.70801 0 336500 -344.71009 -344.71009 3.4699288 1.1861375 10.302157 -1.0785078 -344.71009 0 336600 -344.71014 -344.71014 3.4265394 6.4621046 3.2425457 0.57496783 -344.71014 0 336700 -344.71014 -344.71014 -0.69344976 -1.0275672 -0.35310704 -0.69967504 -344.71014 0 336800 -344.71014 -344.71014 0.07968377 0.094926993 0.069470494 0.074653823 -344.71014 0 336900 -344.71014 -344.71014 0.0058441683 0.00043505481 0.0027005885 0.014396862 -344.71014 0 336920 -344.71014 -344.71014 -0.0048251011 -0.0037614837 -0.013885184 0.0031713642 -344.71014 0 Loop time of 1.81337 on 1 procs for 491 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -344.708011878 -344.710136848 -344.710136848 Force two-norm initial, final = 0.764267 2.12532e-05 Force max component initial, final = 0.704607 1.70357e-05 Final line search alpha, max atom move = 1 1.70357e-05 Iterations, force evaluations = 491 982 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6048 | 1.6048 | 1.6048 | 0.0 | 88.50 Neigh | 0.080756 | 0.080756 | 0.080756 | 0.0 | 4.45 Comm | 0.035094 | 0.035094 | 0.035094 | 0.0 | 1.94 Output | 0.00014305 | 0.00014305 | 0.00014305 | 0.0 | 0.01 Modify | 0.00091791 | 0.00091791 | 0.00091791 | 0.0 | 0.05 Other | | 0.09168 | | | 5.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5881 ave 5881 max 5881 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35838 ave 35838 max 35838 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35838 Ave neighs/atom = 308.948 Neighbor list builds = 70 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 : 336920 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 336920 -344.58894 -344.58894 205.49274 -109.2053 -125.52336 851.20687 -344.58894 0 337000 -344.59315 -344.59315 -27.696972 27.410225 -48.483483 -62.017658 -344.59315 0 337100 -344.59325 -344.59325 -2.998048 -0.17928561 -4.4362603 -4.3785981 -344.59325 0 337200 -344.59325 -344.59325 -1.2745784 -0.67332893 -2.0363961 -1.1140101 -344.59325 0 337300 -344.59325 -344.59325 -0.3957999 -0.33881299 -0.52363195 -0.32495475 -344.59325 0 337400 -344.59325 -344.59325 0.040184668 -0.029578891 0.022172037 0.12796086 -344.59325 0 337500 -344.59325 -344.59325 0.012223514 0.0068617066 0.011860641 0.017948193 -344.59325 0 337534 -344.59325 -344.59325 -0.011887475 -0.019284451 -0.014472364 -0.0019056103 -344.59325 0 Loop time of 2.29422 on 1 procs for 614 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -344.588935625 -344.593250623 -344.593250623 Force two-norm initial, final = 1.10569 3.18981e-05 Force max component initial, final = 1.04426 2.36664e-05 Final line search alpha, max atom move = 1 2.36664e-05 Iterations, force evaluations = 614 1228 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0017 | 2.0017 | 2.0017 | 0.0 | 87.25 Neigh | 0.13107 | 0.13107 | 0.13107 | 0.0 | 5.71 Comm | 0.045729 | 0.045729 | 0.045729 | 0.0 | 1.99 Output | 0.00017381 | 0.00017381 | 0.00017381 | 0.0 | 0.01 Modify | 0.0011823 | 0.0011823 | 0.0011823 | 0.0 | 0.05 Other | | 0.1143 | | | 4.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5890 ave 5890 max 5890 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35858 ave 35858 max 35858 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35858 Ave neighs/atom = 309.121 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 : 337534 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 337534 -344.44662 -344.44662 237.95031 -218.45226 -86.438015 1018.7412 -344.44662 0 337600 -344.45267 -344.45267 -10.994084 64.837741 -37.516986 -60.303008 -344.45267 0 337700 -344.45276 -344.45276 -2.8190991 -1.8464491 2.0656784 -8.6765267 -344.45276 0 337800 -344.45277 -344.45277 -2.6889748 -1.4923714 -6.196408 -0.37814496 -344.45277 0 337900 -344.45277 -344.45277 0.0081524735 0.16595255 -0.082852393 -0.05864274 -344.45277 0 338000 -344.45277 -344.45277 0.07506351 0.11238261 -0.034125308 0.14693322 -344.45277 0 338100 -344.45277 -344.45277 -0.023443046 -0.13812619 0.036630382 0.031166667 -344.45277 0 338200 -344.45277 -344.45277 -0.0038787366 -0.0098200762 0.0078230699 -0.0096392036 -344.45277 0 338300 -344.45277 -344.45277 -0.00012250975 0.00043595572 -0.00068634238 -0.00011714259 -344.45277 0 338369 -344.45277 -344.45277 -1.3488381e-07 -4.0060761e-08 -3.0875723e-07 -5.5833433e-08 -344.45277 0 Loop time of 3.03147 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 = -344.446622219 -344.452770821 -344.452770821 Force two-norm initial, final = 1.33358 2.78425e-09 Force max component initial, final = 1.25007 6.42554e-10 Final line search alpha, max atom move = 1 6.42554e-10 Iterations, force evaluations = 835 1670 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.7233 | 2.7233 | 2.7233 | 0.0 | 89.84 Neigh | 0.094486 | 0.094486 | 0.094486 | 0.0 | 3.12 Comm | 0.056538 | 0.056538 | 0.056538 | 0.0 | 1.87 Output | 0.00022531 | 0.00022531 | 0.00022531 | 0.0 | 0.01 Modify | 0.0015941 | 0.0015941 | 0.0015941 | 0.0 | 0.05 Other | | 0.1553 | | | 5.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5890 ave 5890 max 5890 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35814 ave 35814 max 35814 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35814 Ave neighs/atom = 308.741 Neighbor list builds = 82 Dangerous builds = 44 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 338369 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 338369 -344.29206 -344.29206 274.30526 -276.91861 -51.687808 1151.5222 -344.29206 0 338400 -344.29898 -344.29898 -19.130699 -20.70708 -13.003548 -23.681469 -344.29898 0 338500 -344.29952 -344.29952 -1.6788449 5.9531629 -13.992404 3.0027064 -344.29952 0 338600 -344.29953 -344.29953 -0.99792922 -1.0462494 -2.0778415 0.13030325 -344.29953 0 338700 -344.29953 -344.29953 -0.13197483 2.3323267 -1.194207 -1.5340442 -344.29953 0 338800 -344.29953 -344.29953 -0.020120127 -0.0385913 0.030815321 -0.052584402 -344.29953 0 338900 -344.29953 -344.29953 -0.03772245 -0.024907378 -0.053574439 -0.034685532 -344.29953 0 338905 -344.29953 -344.29953 -0.00037896679 -0.0030420708 -0.0014369758 0.0033421462 -344.29953 0 Loop time of 2.01104 on 1 procs for 536 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -344.292058622 -344.299530896 -344.299530896 Force two-norm initial, final = 1.50961 1.42734e-05 Force max component initial, final = 1.41336 4.1014e-06 Final line search alpha, max atom move = 1 4.1014e-06 Iterations, force evaluations = 536 1072 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7469 | 1.7469 | 1.7469 | 0.0 | 86.87 Neigh | 0.12214 | 0.12214 | 0.12214 | 0.0 | 6.07 Comm | 0.040612 | 0.040612 | 0.040612 | 0.0 | 2.02 Output | 0.00017405 | 0.00017405 | 0.00017405 | 0.0 | 0.01 Modify | 0.001018 | 0.001018 | 0.001018 | 0.0 | 0.05 Other | | 0.1002 | | | 4.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5890 ave 5890 max 5890 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35822 ave 35822 max 35822 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35822 Ave neighs/atom = 308.81 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 : 338905 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 338905 -344.1358 -344.1358 275.92226 -325.2287 -25.613916 1178.6094 -344.1358 0 339000 -344.14354 -344.14354 -42.628039 -60.639445 -41.244799 -25.999872 -344.14354 0 339100 -344.14358 -344.14358 -1.5762018 -0.75284484 0.52569443 -4.5014549 -344.14358 0 339200 -344.14358 -344.14358 -0.058773579 -0.1997569 -1.6090667 1.6325029 -344.14358 0 339300 -344.14358 -344.14358 0.49242515 -0.66005467 2.7638979 -0.62656782 -344.14358 0 339400 -344.14358 -344.14358 -0.015469895 -0.1036109 0.1522615 -0.095060284 -344.14358 0 339486 -344.14358 -344.14358 0.022096784 0.011275943 0.024465898 0.030548512 -344.14358 0 Loop time of 2.16976 on 1 procs for 581 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -344.135796475 -344.143581597 -344.143581597 Force two-norm initial, final = 1.55679 5.47295e-05 Force max component initial, final = 1.44705 3.75004e-05 Final line search alpha, max atom move = 1 3.75004e-05 Iterations, force evaluations = 581 1162 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.893 | 1.893 | 1.893 | 0.0 | 87.25 Neigh | 0.1236 | 0.1236 | 0.1236 | 0.0 | 5.70 Comm | 0.043432 | 0.043432 | 0.043432 | 0.0 | 2.00 Output | 0.00014091 | 0.00014091 | 0.00014091 | 0.0 | 0.01 Modify | 0.0010974 | 0.0010974 | 0.0010974 | 0.0 | 0.05 Other | | 0.1084 | | | 5.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5890 ave 5890 max 5890 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35822 ave 35822 max 35822 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35822 Ave neighs/atom = 308.81 Neighbor list builds = 107 Dangerous builds = 65 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 339486 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 339486 -343.98636 -343.98636 265.7508 -344.8057 -8.3672168 1150.4253 -343.98636 0 339500 -343.99237 -343.99237 -120.18185 -162.11956 -37.431569 -160.99442 -343.99237 0 339600 -343.99352 -343.99352 -13.857108 -25.013659 -19.254208 2.6965434 -343.99352 0 339700 -343.99355 -343.99355 1.0131175 0.22829207 -1.1458888 3.9569491 -343.99355 0 339800 -343.99355 -343.99355 1.4780132 5.0618 0.21289357 -0.84065407 -343.99355 0 339900 -343.99355 -343.99355 -0.029813867 0.10101075 -0.12377236 -0.066679991 -343.99355 0 340000 -343.99355 -343.99355 -0.0050758054 -0.0037005264 -0.0081403633 -0.0033865264 -343.99355 0 340100 -343.99355 -343.99355 4.6935924e-06 5.8266222e-06 -3.9154062e-08 8.293309e-06 -343.99355 0 340104 -343.99355 -343.99355 -1.4909912e-05 -2.2334534e-05 -1.139342e-05 -1.1001782e-05 -343.99355 0 Loop time of 2.29394 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 = -343.986355638 -343.993547004 -343.993547004 Force two-norm initial, final = 1.52758 3.89356e-08 Force max component initial, final = 1.41292 2.74454e-08 Final line search alpha, max atom move = 1 2.74454e-08 Iterations, force evaluations = 618 1236 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0127 | 2.0127 | 2.0127 | 0.0 | 87.74 Neigh | 0.11909 | 0.11909 | 0.11909 | 0.0 | 5.19 Comm | 0.045427 | 0.045427 | 0.045427 | 0.0 | 1.98 Output | 0.00020051 | 0.00020051 | 0.00020051 | 0.0 | 0.01 Modify | 0.0011802 | 0.0011802 | 0.0011802 | 0.0 | 0.05 Other | | 0.1153 | | | 5.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5890 ave 5890 max 5890 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35822 ave 35822 max 35822 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35822 Ave neighs/atom = 308.81 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 : 340104 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 340104 -343.84982 -343.84982 241.06484 -338.16987 -6.0776948 1067.4421 -343.84982 0 340200 -343.85581 -343.85581 3.7743256 -15.711666 -3.1122615 30.146904 -343.85581 0 340300 -343.85589 -343.85589 -4.0425181 -5.8866922 -9.9603388 3.7194767 -343.85589 0 340400 -343.85589 -343.85589 -0.27273989 -1.0933027 -0.22742395 0.502507 -343.85589 0 340500 -343.85589 -343.85589 0.016345645 -0.019687334 -0.035733101 0.10445737 -343.85589 0 340600 -343.85589 -343.85589 -0.02887566 -0.022584639 -0.061383448 -0.002658893 -343.85589 0 340700 -343.85589 -343.85589 7.4599129e-05 -0.00023348845 0.00084137996 -0.00038409413 -343.85589 0 340800 -343.85589 -343.85589 -2.9334406e-05 -0.0001195754 -0.00015686873 0.00018844091 -343.85589 0 340900 -343.85589 -343.85589 -3.6525431e-08 -5.5510375e-07 1.9568705e-07 2.498404e-07 -343.85589 0 340957 -343.85589 -343.85589 4.6546706e-09 9.5255644e-09 3.1694606e-09 1.2689869e-09 -343.85589 0 Loop time of 3.17476 on 1 procs for 853 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.849816708 -343.855893558 -343.855893558 Force two-norm initial, final = 1.42322 1.76203e-11 Force max component initial, final = 1.31142 1.17085e-11 Final line search alpha, max atom move = 1 1.17085e-11 Iterations, force evaluations = 853 1706 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.7749 | 2.7749 | 2.7749 | 0.0 | 87.41 Neigh | 0.17527 | 0.17527 | 0.17527 | 0.0 | 5.52 Comm | 0.063391 | 0.063391 | 0.063391 | 0.0 | 2.00 Output | 0.00027013 | 0.00027013 | 0.00027013 | 0.0 | 0.01 Modify | 0.0016322 | 0.0016322 | 0.0016322 | 0.0 | 0.05 Other | | 0.1593 | | | 5.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5881 ave 5881 max 5881 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35803 ave 35803 max 35803 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35803 Ave neighs/atom = 308.647 Neighbor list builds = 152 Dangerous builds = 99 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 340957 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 340957 -343.73059 -343.73059 207.2884 -315.50429 6.8574442 930.51204 -343.73059 0 341000 -343.73501 -343.73501 20.654537 27.143468 19.404412 15.415731 -343.73501 0 341100 -343.73525 -343.73525 -5.2890429 -7.6126102 -14.534773 6.2802544 -343.73525 0 341200 -343.73525 -343.73525 -0.41263758 -0.17357001 -0.2735772 -0.79076553 -343.73525 0 341300 -343.73525 -343.73525 0.025316457 0.18885548 0.13667347 -0.24957958 -343.73525 0 341400 -343.73525 -343.73525 -0.0040413593 0.00863202 -0.01803585 -0.0027202479 -343.73525 0 341426 -343.73525 -343.73525 -0.016797674 -0.013147065 -0.025571853 -0.011674104 -343.73525 0 Loop time of 1.76687 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 = -343.730587403 -343.735252662 -343.735252662 Force two-norm initial, final = 1.24898 4.16999e-05 Force max component initial, final = 1.14353 3.1432e-05 Final line search alpha, max atom move = 1 3.1432e-05 Iterations, force evaluations = 469 938 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.527 | 1.527 | 1.527 | 0.0 | 86.42 Neigh | 0.11529 | 0.11529 | 0.11529 | 0.0 | 6.53 Comm | 0.036009 | 0.036009 | 0.036009 | 0.0 | 2.04 Output | 0.00017095 | 0.00017095 | 0.00017095 | 0.0 | 0.01 Modify | 0.00089979 | 0.00089979 | 0.00089979 | 0.0 | 0.05 Other | | 0.08752 | | | 4.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5879 ave 5879 max 5879 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35782 ave 35782 max 35782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35782 Ave neighs/atom = 308.466 Neighbor list builds = 100 Dangerous builds = 62 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 341426 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 341426 -343.63177 -343.63177 177.28233 -259.57968 11.083019 780.34366 -343.63177 0 341500 -343.63495 -343.63495 -12.015028 -18.865323 4.0211103 -21.200871 -343.63495 0 341600 -343.63501 -343.63501 -4.8030459 3.3918135 -7.4845044 -10.316447 -343.63501 0 341700 -343.63501 -343.63501 -0.73815899 0.035426213 -0.75220309 -1.4977001 -343.63501 0 341800 -343.63501 -343.63501 0.14485828 0.11826293 -0.084776892 0.4010888 -343.63501 0 341900 -343.63501 -343.63501 0.073952618 0.084399484 0.014998458 0.12245991 -343.63501 0 342000 -343.63501 -343.63501 -0.14313453 -0.15524303 -0.054233233 -0.21992732 -343.63501 0 342100 -343.63501 -343.63501 0.078946773 0.023782684 0.050758074 0.16229956 -343.63501 0 342200 -343.63501 -343.63501 -0.026607325 -0.021622602 -0.031118789 -0.027080584 -343.63501 0 342300 -343.63501 -343.63501 0.00082785686 0.00071937285 0.00083798969 0.00092620805 -343.63501 0 342400 -343.63501 -343.63501 -1.1434251e-05 1.0407365e-05 -2.2569555e-05 -2.2140565e-05 -343.63501 0 342430 -343.63501 -343.63501 4.040518e-05 5.701881e-05 4.7873128e-05 1.6323601e-05 -343.63501 0 Loop time of 3.62973 on 1 procs for 1004 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.631769073 -343.635008446 -343.635008446 Force two-norm initial, final = 1.04528 9.62699e-08 Force max component initial, final = 0.959242 7.01158e-08 Final line search alpha, max atom move = 1 7.01158e-08 Iterations, force evaluations = 1004 2008 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.2695 | 3.2695 | 3.2695 | 0.0 | 90.08 Neigh | 0.10377 | 0.10377 | 0.10377 | 0.0 | 2.86 Comm | 0.067485 | 0.067485 | 0.067485 | 0.0 | 1.86 Output | 0.00031757 | 0.00031757 | 0.00031757 | 0.0 | 0.01 Modify | 0.001895 | 0.001895 | 0.001895 | 0.0 | 0.05 Other | | 0.1867 | | | 5.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5878 ave 5878 max 5878 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35770 ave 35770 max 35770 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35770 Ave neighs/atom = 308.362 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 : 342430 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 342430 -343.55517 -343.55517 141.2332 -200.99301 13.854313 610.83831 -343.55517 0 342500 -343.5571 -343.5571 8.7529988 -17.90385 -0.49561023 44.658456 -343.5571 0 342600 -343.55716 -343.55716 0.23321606 -0.43523546 -0.32136077 1.4562444 -343.55716 0 342700 -343.55717 -343.55717 2.5526506 4.0097316 4.2793333 -0.63111319 -343.55717 0 342800 -343.55717 -343.55717 0.036941697 -0.0065730767 -0.023612723 0.14101089 -343.55717 0 342900 -343.55717 -343.55717 0.0014271734 0.00028774643 -3.8423234e-05 0.004032197 -343.55717 0 343000 -343.55717 -343.55717 0.00035468449 0.00021115626 0.00020265973 0.00065023749 -343.55717 0 343100 -343.55717 -343.55717 4.0512649e-05 3.0933617e-05 3.5896265e-05 5.4708066e-05 -343.55717 0 343195 -343.55717 -343.55717 -1.2501027e-07 -8.8500663e-07 -6.3882545e-07 1.1488013e-06 -343.55717 0 Loop time of 2.77661 on 1 procs for 765 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.555174731 -343.557166104 -343.557166104 Force two-norm initial, final = 0.81718 2.01039e-09 Force max component initial, final = 0.751048 1.41243e-09 Final line search alpha, max atom move = 1 1.41243e-09 Iterations, force evaluations = 765 1530 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4922 | 2.4922 | 2.4922 | 0.0 | 89.76 Neigh | 0.087902 | 0.087902 | 0.087902 | 0.0 | 3.17 Comm | 0.052233 | 0.052233 | 0.052233 | 0.0 | 1.88 Output | 0.00023437 | 0.00023437 | 0.00023437 | 0.0 | 0.01 Modify | 0.0014639 | 0.0014639 | 0.0014639 | 0.0 | 0.05 Other | | 0.1426 | | | 5.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5886 ave 5886 max 5886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35770 ave 35770 max 35770 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35770 Ave neighs/atom = 308.362 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 : 343195 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 343195 -343.50217 -343.50217 93.619406 -147.8643 9.906864 418.81565 -343.50217 0 343200 -343.5028 -343.5028 -46.682469 2.2993075 -115.85262 -26.494098 -343.5028 0 343300 -343.50311 -343.50311 4.1513796 8.7039089 2.1483374 1.6018926 -343.50311 0 343400 -343.50312 -343.50312 0.98777405 0.76894606 1.5518047 0.64257142 -343.50312 0 343500 -343.50312 -343.50312 -0.88608593 -2.4556372 -0.5541549 0.35153437 -343.50312 0 343600 -343.50312 -343.50312 0.028702099 -0.0086165503 0.0083812393 0.086341609 -343.50312 0 343700 -343.50312 -343.50312 0.0096029918 0.0216347 0.019300807 -0.012126532 -343.50312 0 343705 -343.50312 -343.50312 0.0023134672 0.0257662 -0.0074277616 -0.011398037 -343.50312 0 Loop time of 1.86557 on 1 procs for 510 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.502172897 -343.503116013 -343.503116013 Force two-norm initial, final = 0.56465 4.18192e-05 Force max component initial, final = 0.515048 3.16927e-05 Final line search alpha, max atom move = 1 3.16927e-05 Iterations, force evaluations = 510 1020 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6625 | 1.6625 | 1.6625 | 0.0 | 89.11 Neigh | 0.071227 | 0.071227 | 0.071227 | 0.0 | 3.82 Comm | 0.03559 | 0.03559 | 0.03559 | 0.0 | 1.91 Output | 0.00022197 | 0.00022197 | 0.00022197 | 0.0 | 0.01 Modify | 0.00096989 | 0.00096989 | 0.00096989 | 0.0 | 0.05 Other | | 0.09507 | | | 5.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5886 ave 5886 max 5886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35766 ave 35766 max 35766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35766 Ave neighs/atom = 308.328 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 : 343705 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 343705 -343.47337 -343.47337 53.146651 -76.181451 2.2724106 233.34899 -343.47337 0 343800 -343.47367 -343.47367 6.2268263 9.8222293 -2.6219511 11.480201 -343.47367 0 343900 -343.47368 -343.47368 -0.70539904 1.4738051 -1.3007883 -2.2892139 -343.47368 0 344000 -343.47368 -343.47368 -1.0584763 -1.5616976 -0.83465842 -0.77907294 -343.47368 0 344100 -343.47368 -343.47368 0.0027956934 0.24431198 0.098917819 -0.33484271 -343.47368 0 344200 -343.47368 -343.47368 0.14081327 0.15929008 0.17252796 0.090621759 -343.47368 0 344272 -343.47368 -343.47368 -0.069259871 -0.0622125 -0.073266168 -0.072300944 -343.47368 0 Loop time of 2.0823 on 1 procs for 567 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.473374044 -343.473679579 -343.473679579 Force two-norm initial, final = 0.312174 0.000153786 Force max component initial, final = 0.287002 9.0117e-05 Final line search alpha, max atom move = 1 9.0117e-05 Iterations, force evaluations = 567 1134 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8568 | 1.8568 | 1.8568 | 0.0 | 89.17 Neigh | 0.078385 | 0.078385 | 0.078385 | 0.0 | 3.76 Comm | 0.039496 | 0.039496 | 0.039496 | 0.0 | 1.90 Output | 0.00016284 | 0.00016284 | 0.00016284 | 0.0 | 0.01 Modify | 0.0010738 | 0.0010738 | 0.0010738 | 0.0 | 0.05 Other | | 0.1064 | | | 5.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5877 ave 5877 max 5877 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35754 ave 35754 max 35754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35754 Ave neighs/atom = 308.224 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 : 344272 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 344272 -343.46933 -343.46933 1.0972035 -14.292836 -8.0413743 25.62582 -343.46933 0 344300 -343.46935 -343.46935 -1.2447562 -0.61195897 -1.473745 -1.6485645 -343.46935 0 344400 -343.46935 -343.46935 2.0939742 3.2141903 -0.23270167 3.300434 -343.46935 0 344500 -343.46935 -343.46935 -0.25131984 -0.36428605 -0.51721809 0.12754461 -343.46935 0 344600 -343.46935 -343.46935 0.085776695 0.037005869 -0.021603881 0.2419281 -343.46935 0 344700 -343.46935 -343.46935 -0.0449856 -0.050534168 -0.024423796 -0.059998836 -343.46935 0 344800 -343.46935 -343.46935 -0.016384136 -0.026375619 -0.026599925 0.0038231359 -343.46935 0 344900 -343.46935 -343.46935 -0.012732918 -0.0085830863 -0.011764905 -0.017850763 -343.46935 0 344992 -343.46935 -343.46935 -0.0024387557 -0.00098795906 -0.0038320761 -0.0024962321 -343.46935 0 Loop time of 2.56139 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 = -343.46933426 -343.46935283 -343.46935283 Force two-norm initial, final = 0.0427731 6.36958e-06 Force max component initial, final = 0.0315202 4.71354e-06 Final line search alpha, max atom move = 1 4.71354e-06 Iterations, force evaluations = 720 1440 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3765 | 2.3765 | 2.3765 | 0.0 | 92.78 Neigh | 0.0046411 | 0.0046411 | 0.0046411 | 0.0 | 0.18 Comm | 0.043928 | 0.043928 | 0.043928 | 0.0 | 1.72 Output | 0.00021839 | 0.00021839 | 0.00021839 | 0.0 | 0.01 Modify | 0.0013676 | 0.0013676 | 0.0013676 | 0.0 | 0.05 Other | | 0.1347 | | | 5.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5877 ave 5877 max 5877 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35738 ave 35738 max 35738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35738 Ave neighs/atom = 308.086 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 : 344992 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 344992 -343.48982 -343.48982 -38.973816 56.612207 -3.9995037 -169.53415 -343.48982 0 345000 -343.48992 -343.48992 -1.9832837 -1.9531152 6.9312394 -10.927975 -343.48992 0 345100 -343.48997 -343.48997 -0.47916908 0.28591461 3.9958143 -5.7192361 -343.48997 0 345200 -343.48997 -343.48997 -0.1909009 -0.19210346 -0.19846419 -0.18213504 -343.48997 0 345300 -343.48997 -343.48997 0.077256702 0.26448667 0.61455589 -0.64727245 -343.48997 0 345400 -343.48997 -343.48997 0.011570692 -0.051330971 0.083825431 0.0022176147 -343.48997 0 345500 -343.48997 -343.48997 0.00019473093 -0.00016621029 0.0003097969 0.0004406062 -343.48997 0 345544 -343.48997 -343.48997 5.7891098e-05 0.00043578015 -0.00021152632 -5.0580534e-05 -343.48997 0 Loop time of 2.11534 on 1 procs for 552 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.489818762 -343.489972635 -343.489972635 Force two-norm initial, final = 0.226814 6.23192e-07 Force max component initial, final = 0.20853 5.35976e-07 Final line search alpha, max atom move = 1 5.35976e-07 Iterations, force evaluations = 552 1104 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9316 | 1.9316 | 1.9316 | 0.0 | 91.31 Neigh | 0.029783 | 0.029783 | 0.029783 | 0.0 | 1.41 Comm | 0.035936 | 0.035936 | 0.035936 | 0.0 | 1.70 Output | 0.00023484 | 0.00023484 | 0.00023484 | 0.0 | 0.01 Modify | 0.0010846 | 0.0010846 | 0.0010846 | 0.0 | 0.05 Other | | 0.1167 | | | 5.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5877 ave 5877 max 5877 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35734 ave 35734 max 35734 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35734 Ave neighs/atom = 308.052 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 : 345544 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 345544 -343.5346 -343.5346 -84.228515 107.47366 -10.400399 -349.75881 -343.5346 0 345600 -343.53525 -343.53525 -7.0120583 -0.67909398 -14.742148 -5.6149329 -343.53525 0 345700 -343.53527 -343.53527 -1.1058822 0.94574145 0.11923714 -4.3826253 -343.53527 0 345800 -343.53527 -343.53527 0.09133404 0.45646623 0.36591947 -0.54838358 -343.53527 0 345900 -343.53527 -343.53527 -0.059426629 0.064869336 -0.072969961 -0.17017926 -343.53527 0 346000 -343.53527 -343.53527 0.14591451 0.19493902 0.18687735 0.05592716 -343.53527 0 346100 -343.53527 -343.53527 -0.050216943 -0.010091933 0.056651815 -0.19721071 -343.53527 0 346200 -343.53527 -343.53527 0.028495679 0.11432989 0.077830496 -0.10667335 -343.53527 0 346300 -343.53527 -343.53527 0.00019157642 0.0034613542 -0.0040187306 0.0011321056 -343.53527 0 346400 -343.53527 -343.53527 5.3140004e-05 7.1719229e-05 9.5645679e-05 -7.944894e-06 -343.53527 0 346500 -343.53527 -343.53527 2.2341398e-07 -3.2377042e-06 6.959214e-07 3.2120248e-06 -343.53527 0 346600 -343.53527 -343.53527 6.4969122e-09 9.7606481e-09 -7.779456e-09 1.7509544e-08 -343.53527 0 346700 -343.53527 -343.53527 -1.1796878e-07 -5.9337717e-08 -1.772401e-07 -1.1732851e-07 -343.53527 0 346727 -343.53527 -343.53527 4.8191662e-08 2.9619776e-08 7.904659e-08 3.5908619e-08 -343.53527 0 Loop time of 4.62496 on 1 procs for 1183 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.534599591 -343.535268085 -343.535268085 Force two-norm initial, final = 0.46508 1.13047e-10 Force max component initial, final = 0.430188 9.72155e-11 Final line search alpha, max atom move = 1 9.72155e-11 Iterations, force evaluations = 1183 2366 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.2382 | 4.2382 | 4.2382 | 0.0 | 91.64 Neigh | 0.054072 | 0.054072 | 0.054072 | 0.0 | 1.17 Comm | 0.07975 | 0.07975 | 0.07975 | 0.0 | 1.72 Output | 0.00046992 | 0.00046992 | 0.00046992 | 0.0 | 0.01 Modify | 0.0023293 | 0.0023293 | 0.0023293 | 0.0 | 0.05 Other | | 0.2502 | | | 5.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5869 ave 5869 max 5869 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35722 ave 35722 max 35722 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35722 Ave neighs/atom = 307.948 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 : 346727 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 346727 -343.60297 -343.60297 -120.65534 175.46935 -10.511211 -526.92415 -343.60297 0 346800 -343.60446 -343.60446 10.989573 26.61052 0.30095508 6.0572444 -343.60446 0 346900 -343.60449 -343.60449 3.3962093 3.8705546 -0.67035381 6.9884272 -343.60449 0 347000 -343.6045 -343.6045 -0.30068455 -1.0298725 -3.3439804 3.4717993 -343.6045 0 347100 -343.6045 -343.6045 -0.14003707 -0.12735738 -0.062915745 -0.2298381 -343.6045 0 347200 -343.6045 -343.6045 -0.053165528 -0.16771188 -0.16678836 0.17500365 -343.6045 0 347300 -343.6045 -343.6045 -0.01504356 0.037998912 -0.0030894128 -0.080040181 -343.6045 0 347375 -343.6045 -343.6045 0.022638155 0.020466479 -0.0017666814 0.049214666 -343.6045 0 Loop time of 2.55443 on 1 procs for 648 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.602970308 -343.604496071 -343.604496071 Force two-norm initial, final = 0.705294 7.86758e-05 Force max component initial, final = 0.648019 6.05274e-05 Final line search alpha, max atom move = 1 6.05274e-05 Iterations, force evaluations = 648 1296 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2689 | 2.2689 | 2.2689 | 0.0 | 88.82 Neigh | 0.11219 | 0.11219 | 0.11219 | 0.0 | 4.39 Comm | 0.046736 | 0.046736 | 0.046736 | 0.0 | 1.83 Output | 0.00023079 | 0.00023079 | 0.00023079 | 0.0 | 0.01 Modify | 0.0012555 | 0.0012555 | 0.0012555 | 0.0 | 0.05 Other | | 0.1251 | | | 4.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5879 ave 5879 max 5879 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35727 ave 35727 max 35727 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35727 Ave neighs/atom = 307.991 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 : 347375 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 347375 -343.69395 -343.69395 -152.10253 238.4044 -8.0458725 -686.66612 -343.69395 0 347400 -343.69631 -343.69631 -43.454476 -58.713224 -23.948292 -47.701911 -343.69631 0 347500 -343.69658 -343.69658 -9.4006197 20.106694 -14.897457 -33.411096 -343.69658 0 347600 -343.69659 -343.69659 3.3224879 3.6125273 2.3268236 4.0281127 -343.69659 0 347700 -343.69659 -343.69659 -1.223321 -1.0947073 -2.5040672 -0.071188412 -343.69659 0 347800 -343.69659 -343.69659 0.070696032 0.06458846 0.072126169 0.075373466 -343.69659 0 347900 -343.69659 -343.69659 -0.015712782 -0.00052035694 0.0008241742 -0.047442164 -343.69659 0 348000 -343.69659 -343.69659 6.8096252e-05 -0.00013413373 0.00035956829 -2.1145811e-05 -343.69659 0 348100 -343.69659 -343.69659 1.5351587e-07 1.4390171e-05 -1.4668456e-05 7.388328e-07 -343.69659 0 348200 -343.69659 -343.69659 -1.531241e-09 -1.0399933e-08 3.0986148e-09 2.7075956e-09 -343.69659 0 348209 -343.69659 -343.69659 -5.6733156e-09 -6.6800899e-09 -6.2938168e-09 -4.0460402e-09 -343.69659 0 Loop time of 3.12273 on 1 procs for 834 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.693946136 -343.696590996 -343.696590996 Force two-norm initial, final = 0.923035 1.40088e-11 Force max component initial, final = 0.844333 8.21119e-12 Final line search alpha, max atom move = 1 8.21119e-12 Iterations, force evaluations = 834 1668 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.8046 | 2.8046 | 2.8046 | 0.0 | 89.81 Neigh | 0.10055 | 0.10055 | 0.10055 | 0.0 | 3.22 Comm | 0.058924 | 0.058924 | 0.058924 | 0.0 | 1.89 Output | 0.00035644 | 0.00035644 | 0.00035644 | 0.0 | 0.01 Modify | 0.0016298 | 0.0016298 | 0.0016298 | 0.0 | 0.05 Other | | 0.1567 | | | 5.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5872 ave 5872 max 5872 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35760 ave 35760 max 35760 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35760 Ave neighs/atom = 308.276 Neighbor list builds = 88 Dangerous builds = 52 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 348209 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 348209 -343.80592 -343.80592 -188.33639 281.16093 -10.553593 -835.61651 -343.80592 0 348300 -343.80986 -343.80986 9.1985055 14.99067 13.303805 -0.69895876 -343.80986 0 348400 -343.8099 -343.8099 0.52707418 0.44759956 1.1431189 -0.0094959623 -343.8099 0 348500 -343.8099 -343.8099 0.51085873 0.3454573 -0.0025695546 1.1896884 -343.8099 0 348600 -343.8099 -343.8099 0.13528992 0.41760736 0.04527575 -0.057013341 -343.8099 0 348700 -343.8099 -343.8099 -0.046659215 -0.07718706 0.065003556 -0.12779414 -343.8099 0 348800 -343.8099 -343.8099 0.02178111 0.17612437 -0.011100591 -0.099680451 -343.8099 0 348900 -343.8099 -343.8099 0.083943598 -0.013267229 0.028843125 0.2362549 -343.8099 0 349000 -343.8099 -343.8099 0.0078013334 -0.0028569517 0.055341192 -0.02908024 -343.8099 0 349100 -343.8099 -343.8099 0.0044205678 -0.00049619926 -0.00074822784 0.014506131 -343.8099 0 349106 -343.8099 -343.8099 0.0010864115 -0.0078707988 -0.0031999139 0.014329947 -343.8099 0 Loop time of 3.35415 on 1 procs for 897 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.805924246 -343.80989742 -343.80989742 Force two-norm initial, final = 1.11966 2.32738e-05 Force max component initial, final = 1.02727 1.76181e-05 Final line search alpha, max atom move = 1 1.76181e-05 Iterations, force evaluations = 897 1794 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.9975 | 2.9975 | 2.9975 | 0.0 | 89.37 Neigh | 0.1181 | 0.1181 | 0.1181 | 0.0 | 3.52 Comm | 0.061767 | 0.061767 | 0.061767 | 0.0 | 1.84 Output | 0.00033569 | 0.00033569 | 0.00033569 | 0.0 | 0.01 Modify | 0.0018537 | 0.0018537 | 0.0018537 | 0.0 | 0.06 Other | | 0.1746 | | | 5.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5881 ave 5881 max 5881 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35764 ave 35764 max 35764 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35764 Ave neighs/atom = 308.31 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 : 349106 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 349106 -343.93647 -343.93647 -215.04292 303.9217 -3.0809179 -945.96953 -343.93647 0 349200 -343.9417 -343.9417 -14.884379 -3.1182416 -25.066679 -16.468217 -343.9417 0 349300 -343.94174 -343.94174 -0.94214476 -1.374954 -0.57911352 -0.87236677 -343.94174 0 349400 -343.94174 -343.94174 1.535042 4.5766696 5.4779298 -5.4494735 -343.94174 0 349500 -343.94174 -343.94174 -0.031479633 -0.29943659 0.15275159 0.052246097 -343.94174 0 349600 -343.94174 -343.94174 -0.00014498627 -0.00011428934 0.000321666 -0.00064233547 -343.94174 0 349700 -343.94174 -343.94174 -5.6297287e-05 0.00034418237 -0.00047550556 -3.7568669e-05 -343.94174 0 349800 -343.94174 -343.94174 -3.8434756e-07 -5.7666106e-07 -2.9656664e-07 -2.7981499e-07 -343.94174 0 349900 -343.94174 -343.94174 2.1618059e-08 1.8711956e-07 -7.5264445e-08 -4.7000937e-08 -343.94174 0 349951 -343.94174 -343.94174 -2.2490003e-10 1.4138098e-08 -1.1829406e-08 -2.9833915e-09 -343.94174 0 Loop time of 3.14823 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 = -343.936467184 -343.941742147 -343.941742147 Force two-norm initial, final = 1.26309 2.61127e-11 Force max component initial, final = 1.16264 1.73681e-11 Final line search alpha, max atom move = 1 1.73681e-11 Iterations, force evaluations = 845 1690 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.7993 | 2.7993 | 2.7993 | 0.0 | 88.92 Neigh | 0.12678 | 0.12678 | 0.12678 | 0.0 | 4.03 Comm | 0.059985 | 0.059985 | 0.059985 | 0.0 | 1.91 Output | 0.00029492 | 0.00029492 | 0.00029492 | 0.0 | 0.01 Modify | 0.0016599 | 0.0016599 | 0.0016599 | 0.0 | 0.05 Other | | 0.1602 | | | 5.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5873 ave 5873 max 5873 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35791 ave 35791 max 35791 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35791 Ave neighs/atom = 308.543 Neighbor list builds = 110 Dangerous builds = 66 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 349951 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 349951 -344.08153 -344.08153 -236.06458 317.39765 6.7078754 -1032.2992 -344.08153 0 350000 -344.08748 -344.08748 -94.337154 -103.36919 -107.83305 -71.809222 -344.08748 0 350100 -344.08792 -344.08792 0.33438768 -8.6891952 6.5776389 3.1147193 -344.08792 0 350200 -344.08793 -344.08793 -0.78619664 0.70060285 -0.49089744 -2.5682953 -344.08793 0 350300 -344.08794 -344.08794 0.059440023 0.078362495 0.071205472 0.028752102 -344.08794 0 350345 -344.08794 -344.08794 0.00016152115 -0.00080910673 -0.0013125985 0.0026062687 -344.08794 0 Loop time of 1.58905 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 = -344.081530125 -344.087935029 -344.087935029 Force two-norm initial, final = 1.37348 5.7151e-06 Force max component initial, final = 1.26837 3.20269e-06 Final line search alpha, max atom move = 1 3.20269e-06 Iterations, force evaluations = 394 788 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3309 | 1.3309 | 1.3309 | 0.0 | 83.76 Neigh | 0.13519 | 0.13519 | 0.13519 | 0.0 | 8.51 Comm | 0.047251 | 0.047251 | 0.047251 | 0.0 | 2.97 Output | 0.00015402 | 0.00015402 | 0.00015402 | 0.0 | 0.01 Modify | 0.00077701 | 0.00077701 | 0.00077701 | 0.0 | 0.05 Other | | 0.07474 | | | 4.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5881 ave 5881 max 5881 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35803 ave 35803 max 35803 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35803 Ave neighs/atom = 308.647 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 : 350345 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 350345 -344.23548 -344.23548 -247.06778 311.23849 16.641812 -1069.0836 -344.23548 0 350400 -344.24219 -344.24219 -36.825343 -80.270967 -39.383733 9.1786692 -344.24219 0 350500 -344.24262 -344.24262 -0.0056271435 0.15901697 -7.2045419 7.0286435 -344.24262 0 350600 -344.24262 -344.24262 -1.8722385 1.6282906 -0.95915909 -6.2858469 -344.24262 0 350700 -344.24262 -344.24262 0.048169337 0.20889608 -0.0038765692 -0.060511498 -344.24262 0 350800 -344.24262 -344.24262 0.28816105 1.0640404 0.051044475 -0.25060177 -344.24262 0 350900 -344.24262 -344.24262 0.028437212 0.010361183 0.029201041 0.045749411 -344.24262 0 351000 -344.24262 -344.24262 -0.027369642 -0.02394807 -0.085131652 0.026970797 -344.24262 0 351100 -344.24262 -344.24262 0.00039054899 -0.00056818948 0.00029079398 0.0014490425 -344.24262 0 351200 -344.24262 -344.24262 -4.8001933e-06 1.4828444e-05 -1.8641817e-05 -1.0587207e-05 -344.24262 0 351300 -344.24262 -344.24262 5.1595702e-08 2.5251508e-07 2.2901935e-08 -1.2062991e-07 -344.24262 0 351400 -344.24262 -344.24262 4.9303952e-09 2.5961868e-08 6.5869971e-09 -1.7757679e-08 -344.24262 0 351500 -344.24262 -344.24262 -5.844888e-09 -9.8038935e-09 -2.8406342e-09 -4.8901363e-09 -344.24262 0 351501 -344.24262 -344.24262 9.9648633e-10 -2.1008172e-09 2.1557505e-09 2.9345257e-09 -344.24262 0 Loop time of 4.2601 on 1 procs for 1156 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -344.235483153 -344.24262306 -344.24262306 Force two-norm initial, final = 1.41752 5.51698e-12 Force max component initial, final = 1.31316 3.60503e-12 Final line search alpha, max atom move = 1 3.60503e-12 Iterations, force evaluations = 1156 2312 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.816 | 3.816 | 3.816 | 0.0 | 89.57 Neigh | 0.14417 | 0.14417 | 0.14417 | 0.0 | 3.38 Comm | 0.080374 | 0.080374 | 0.080374 | 0.0 | 1.89 Output | 0.00047183 | 0.00047183 | 0.00047183 | 0.0 | 0.01 Modify | 0.0023508 | 0.0023508 | 0.0023508 | 0.0 | 0.06 Other | | 0.2168 | | | 5.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5881 ave 5881 max 5881 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35838 ave 35838 max 35838 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35838 Ave neighs/atom = 308.948 Neighbor list builds = 126 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 : 351501 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 351501 -344.39074 -344.39074 -245.32278 280.55025 39.972962 -1056.4916 -344.39074 0 351600 -344.39772 -344.39772 -33.701975 -37.28215 -56.774787 -7.0489887 -344.39772 0 351700 -344.39782 -344.39782 -5.3255405 -2.304182 -8.486755 -5.1856846 -344.39782 0 351800 -344.39783 -344.39783 2.0966262 3.0288993 -2.0700713 5.3310506 -344.39783 0 351900 -344.39783 -344.39783 0.90228061 1.0871738 2.2749418 -0.65527379 -344.39783 0 352000 -344.39783 -344.39783 0.16061959 -0.0032788895 0.50255297 -0.017415294 -344.39783 0 352100 -344.39783 -344.39783 0.00095789588 0.0088118602 -0.01644723 0.010509058 -344.39783 0 352200 -344.39783 -344.39783 0.0017060234 0.0015947381 0.0016034118 0.0019199203 -344.39783 0 352270 -344.39783 -344.39783 4.7691261e-08 3.0474902e-09 3.7842154e-08 1.0218414e-07 -344.39783 0 Loop time of 2.95153 on 1 procs for 769 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -344.39074085 -344.39783092 -344.39783092 Force two-norm initial, final = 1.39358 6.64917e-09 Force max component initial, final = 1.29728 1.34832e-09 Final line search alpha, max atom move = 1 1.34832e-09 Iterations, force evaluations = 769 1538 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5111 | 2.5111 | 2.5111 | 0.0 | 85.08 Neigh | 0.2308 | 0.2308 | 0.2308 | 0.0 | 7.82 Comm | 0.063318 | 0.063318 | 0.063318 | 0.0 | 2.15 Output | 0.00023103 | 0.00023103 | 0.00023103 | 0.0 | 0.01 Modify | 0.0014627 | 0.0014627 | 0.0014627 | 0.0 | 0.05 Other | | 0.1446 | | | 4.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5881 ave 5881 max 5881 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35854 ave 35854 max 35854 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35854 Ave neighs/atom = 309.086 Neighbor list builds = 202 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 : 352270 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 352270 -344.53763 -344.53763 -235.10766 221.22429 67.297311 -993.84457 -344.53763 0 352300 -344.54288 -344.54288 19.416366 -45.475588 120.52176 -16.797071 -344.54288 0 352400 -344.54394 -344.54394 11.738404 17.401904 -7.6525148 25.465823 -344.54394 0 352500 -344.54395 -344.54395 0.39123198 -2.6247289 1.4123483 2.3860765 -344.54395 0 352600 -344.54395 -344.54395 -0.1087151 -0.4518349 -1.4531836 1.5788733 -344.54395 0 352700 -344.54395 -344.54395 0.11404019 0.068058777 -0.0041861135 0.27824791 -344.54395 0 352800 -344.54395 -344.54395 -0.12158308 -0.16087838 -0.11859701 -0.085273846 -344.54395 0 352900 -344.54395 -344.54395 -0.02158817 -0.026547432 -0.01837107 -0.019846008 -344.54395 0 353000 -344.54395 -344.54395 0.00011398606 0.00020806584 -4.7148568e-05 0.00018104091 -344.54395 0 353023 -344.54395 -344.54395 -0.003747173 -0.001336849 -0.0040923195 -0.0058123504 -344.54395 0 Loop time of 2.75547 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 = -344.537630435 -344.543951823 -344.543951823 Force two-norm initial, final = 1.30042 8.93543e-06 Force max component initial, final = 1.21998 7.13616e-06 Final line search alpha, max atom move = 1 7.13616e-06 Iterations, force evaluations = 753 1506 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4492 | 2.4492 | 2.4492 | 0.0 | 88.89 Neigh | 0.11104 | 0.11104 | 0.11104 | 0.0 | 4.03 Comm | 0.053038 | 0.053038 | 0.053038 | 0.0 | 1.92 Output | 0.00026321 | 0.00026321 | 0.00026321 | 0.0 | 0.01 Modify | 0.0014277 | 0.0014277 | 0.0014277 | 0.0 | 0.05 Other | | 0.1405 | | | 5.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5881 ave 5881 max 5881 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35858 ave 35858 max 35858 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35858 Ave neighs/atom = 309.121 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 : 353023 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 353023 -344.66564 -344.66564 -213.60703 128.24945 99.276017 -868.34656 -344.66564 0 353100 -344.67035 -344.67035 3.0084073 -10.607794 14.998419 4.634597 -344.67035 0 353200 -344.67044 -344.67044 -5.0175052 -2.6671927 -5.4822379 -6.9030851 -344.67044 0 353300 -344.67044 -344.67044 2.002326 6.16607 3.7954509 -3.9545429 -344.67044 0 353400 -344.67044 -344.67044 -0.15186346 -0.34181659 -0.39417314 0.28039935 -344.67044 0 353500 -344.67044 -344.67044 0.0019021336 -0.0038279686 -0.0038564653 0.013390835 -344.67044 0 353600 -344.67044 -344.67044 0.00044088259 0.00047070642 0.00047588676 0.00037605459 -344.67044 0 353700 -344.67044 -344.67044 0.00011794171 0.00020318165 0.00019370296 -4.3059488e-05 -344.67044 0 353800 -344.67044 -344.67044 -1.6844909e-08 3.0463956e-07 -3.5779726e-07 2.6229692e-09 -344.67044 0 353900 -344.67044 -344.67044 -7.8223525e-09 -1.7711205e-08 -2.1433573e-08 1.567772e-08 -344.67044 0 353903 -344.67044 -344.67044 5.4815867e-09 -1.8813105e-08 1.2561279e-08 2.2696586e-08 -344.67044 0 Loop time of 3.19478 on 1 procs for 880 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -344.665636703 -344.670437678 -344.670437678 Force two-norm initial, final = 1.12575 4.60603e-11 Force max component initial, final = 1.06563 2.78578e-11 Final line search alpha, max atom move = 1 2.78578e-11 Iterations, force evaluations = 880 1760 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.8623 | 2.8623 | 2.8623 | 0.0 | 89.59 Neigh | 0.10634 | 0.10634 | 0.10634 | 0.0 | 3.33 Comm | 0.060384 | 0.060384 | 0.060384 | 0.0 | 1.89 Output | 0.00030732 | 0.00030732 | 0.00030732 | 0.0 | 0.01 Modify | 0.0016575 | 0.0016575 | 0.0016575 | 0.0 | 0.05 Other | | 0.1638 | | | 5.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5879 ave 5879 max 5879 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35862 ave 35862 max 35862 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35862 Ave neighs/atom = 309.155 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 : 353903 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 353903 -344.76405 -344.76405 -161.62913 28.730361 144.35235 -657.9701 -344.76405 0 354000 -344.76682 -344.76682 3.9353767 12.897267 -2.5484592 1.4573224 -344.76682 0 354100 -344.76686 -344.76686 -0.62747881 -0.27010654 -0.45584697 -1.1564829 -344.76686 0 354200 -344.76686 -344.76686 -0.34127256 -0.39879336 -0.30199233 -0.32303198 -344.76686 0 354300 -344.76686 -344.76686 0.20372011 0.12660051 0.25461629 0.22994352 -344.76686 0 354400 -344.76686 -344.76686 -0.03163349 -0.012538337 -0.02782956 -0.054532574 -344.76686 0 354500 -344.76686 -344.76686 0.022335839 0.026630256 -0.014108092 0.054485353 -344.76686 0 354600 -344.76686 -344.76686 -0.0011777123 -0.0019944579 0.00074614533 -0.0022848243 -344.76686 0 354700 -344.76686 -344.76686 -7.7185785e-06 -6.3729517e-06 -9.2573178e-06 -7.5254661e-06 -344.76686 0 354784 -344.76686 -344.76686 -2.5880501e-08 -1.9340019e-08 -6.9073883e-08 1.07724e-08 -344.76686 0 Loop time of 3.1984 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 = -344.764050498 -344.766861727 -344.766861727 Force two-norm initial, final = 0.859337 9.08485e-11 Force max component initial, final = 0.807266 8.47269e-11 Final line search alpha, max atom move = 1 8.47269e-11 Iterations, force evaluations = 881 1762 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.866 | 2.866 | 2.866 | 0.0 | 89.61 Neigh | 0.10627 | 0.10627 | 0.10627 | 0.0 | 3.32 Comm | 0.060472 | 0.060472 | 0.060472 | 0.0 | 1.89 Output | 0.00023961 | 0.00023961 | 0.00023961 | 0.0 | 0.01 Modify | 0.0016768 | 0.0016768 | 0.0016768 | 0.0 | 0.05 Other | | 0.1638 | | | 5.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5878 ave 5878 max 5878 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35854 ave 35854 max 35854 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35854 Ave neighs/atom = 309.086 Neighbor list builds = 94 Dangerous builds = 58 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 354784 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 354784 -344.8241 -344.8241 -90.530052 -77.657125 190.93245 -384.86548 -344.8241 0 354800 -344.82497 -344.82497 -9.680505 -14.540084 0.5250944 -15.026525 -344.82497 0 354900 -344.82513 -344.82513 -0.44402211 3.9907566 -4.1325367 -1.1902862 -344.82513 0 355000 -344.82513 -344.82513 0.74619957 4.4305058 4.6671562 -6.8590633 -344.82513 0 355100 -344.82513 -344.82513 0.92631195 0.25729808 1.514099 1.0075388 -344.82513 0 355200 -344.82514 -344.82514 0.08526674 0.0074594485 0.028159427 0.22018134 -344.82514 0 355300 -344.82514 -344.82514 0.023053769 0.036691656 -0.098202175 0.13067183 -344.82514 0 355400 -344.82514 -344.82514 -0.0088239364 -0.0084028541 -0.034647541 0.016578586 -344.82514 0 355500 -344.82514 -344.82514 0.00011529355 0.0016648168 0.0023574211 -0.0036763573 -344.82514 0 355600 -344.82514 -344.82514 -8.9799137e-05 -8.6649183e-05 -8.4449336e-05 -9.8298892e-05 -344.82514 0 355700 -344.82514 -344.82514 -5.4926166e-07 -9.198151e-07 -3.165816e-07 -4.1138828e-07 -344.82514 0 355800 -344.82514 -344.82514 1.7674078e-08 1.8632543e-08 5.9239932e-09 2.8465697e-08 -344.82514 0 355825 -344.82514 -344.82514 -1.7702059e-09 -3.3041948e-09 -2.3719627e-09 3.6553998e-10 -344.82514 0 Loop time of 3.74461 on 1 procs for 1041 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -344.824101032 -344.825135145 -344.825135145 Force two-norm initial, final = 0.554195 5.651e-12 Force max component initial, final = 0.47211 4.05295e-12 Final line search alpha, max atom move = 1 4.05295e-12 Iterations, force evaluations = 1041 2082 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.387 | 3.387 | 3.387 | 0.0 | 90.45 Neigh | 0.092778 | 0.092778 | 0.092778 | 0.0 | 2.48 Comm | 0.069127 | 0.069127 | 0.069127 | 0.0 | 1.85 Output | 0.00032473 | 0.00032473 | 0.00032473 | 0.0 | 0.01 Modify | 0.0019693 | 0.0019693 | 0.0019693 | 0.0 | 0.05 Other | | 0.1934 | | | 5.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5886 ave 5886 max 5886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35906 ave 35906 max 35906 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35906 Ave neighs/atom = 309.534 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 : 355825 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 355825 -344.8417 -344.8417 -30.234876 -205.30435 227.42777 -112.82804 -344.8417 0 355900 -344.84185 -344.84185 0.45756592 1.2656292 0.97787199 -0.87080345 -344.84185 0 356000 -344.84186 -344.84186 -2.9051589 -4.1159618 -2.1501168 -2.449398 -344.84186 0 356100 -344.84186 -344.84186 -0.15390637 0.18464885 -0.24926752 -0.39710043 -344.84186 0 356200 -344.84186 -344.84186 0.42231721 0.28874283 0.44137601 0.53683279 -344.84186 0 356300 -344.84186 -344.84186 0.0075691287 -0.014883017 -0.12000511 0.15759551 -344.84186 0 356400 -344.84186 -344.84186 0.091276583 0.10180434 0.14163292 0.030392485 -344.84186 0 356500 -344.84186 -344.84186 -0.037611819 0.0022488657 0.036898301 -0.15198262 -344.84186 0 356600 -344.84186 -344.84186 0.0010177998 0.00071611564 -0.005078172 0.0074154556 -344.84186 0 356700 -344.84186 -344.84186 1.6822993e-05 0.000148723 -4.7429066e-05 -5.0824957e-05 -344.84186 0 356800 -344.84186 -344.84186 1.7480144e-07 3.7382055e-07 -7.4294807e-08 2.2487857e-07 -344.84186 0 356899 -344.84186 -344.84186 3.9524065e-09 3.0474004e-09 3.5401438e-09 5.2696754e-09 -344.84186 0 Loop time of 3.80441 on 1 procs for 1074 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -344.841697847 -344.841858545 -344.841858545 Force two-norm initial, final = 0.403489 1.563e-11 Force max component initial, final = 0.278956 6.46376e-12 Final line search alpha, max atom move = 1 6.46376e-12 Iterations, force evaluations = 1074 2148 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.4941 | 3.4941 | 3.4941 | 0.0 | 91.84 Neigh | 0.040715 | 0.040715 | 0.040715 | 0.0 | 1.07 Comm | 0.067595 | 0.067595 | 0.067595 | 0.0 | 1.78 Output | 0.00031018 | 0.00031018 | 0.00031018 | 0.0 | 0.01 Modify | 0.0020642 | 0.0020642 | 0.0020642 | 0.0 | 0.05 Other | | 0.1996 | | | 5.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5886 ave 5886 max 5886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35914 ave 35914 max 35914 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35914 Ave neighs/atom = 309.603 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 : 356899 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 356899 -344.81906 -344.81906 40.386918 -303.6549 257.15223 167.66343 -344.81906 0 356900 -344.81914 -344.81914 -53.861264 -30.990279 -34.975835 -95.617677 -344.81914 0 357000 -344.81933 -344.81933 -1.2240797 -0.33777433 -1.4967668 -1.8376981 -344.81933 0 357100 -344.81934 -344.81934 -1.4495959 -1.2143095 -1.8290969 -1.3053811 -344.81934 0 357200 -344.81934 -344.81934 -1.1838897 -1.9395575 -1.1801223 -0.43198936 -344.81934 0 357300 -344.81934 -344.81934 0.011070901 0.016302665 0.014221489 0.0026885488 -344.81934 0 357309 -344.81934 -344.81934 -0.028408864 0.011629987 -0.059902911 -0.03695367 -344.81934 0 Loop time of 1.49232 on 1 procs for 410 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -344.819055561 -344.819336307 -344.819336307 Force two-norm initial, final = 0.53336 8.84604e-05 Force max component initial, final = 0.372443 7.34617e-05 Final line search alpha, max atom move = 1 7.34617e-05 Iterations, force evaluations = 410 820 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3364 | 1.3364 | 1.3364 | 0.0 | 89.55 Neigh | 0.050161 | 0.050161 | 0.050161 | 0.0 | 3.36 Comm | 0.028314 | 0.028314 | 0.028314 | 0.0 | 1.90 Output | 0.00019002 | 0.00019002 | 0.00019002 | 0.0 | 0.01 Modify | 0.00078964 | 0.00078964 | 0.00078964 | 0.0 | 0.05 Other | | 0.07651 | | | 5.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5886 ave 5886 max 5886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35930 ave 35930 max 35930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35930 Ave neighs/atom = 309.741 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 : 357309 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 357309 -344.7635 -344.7635 83.870632 -395.22756 277.50791 369.33155 -344.7635 0 357400 -344.76452 -344.76452 -4.2100009 -8.805326 6.3775191 -10.202196 -344.76452 0 357500 -344.76453 -344.76453 0.82736701 4.6065397 0.32944415 -2.4538828 -344.76453 0 357600 -344.76453 -344.76453 -0.035108676 0.00086475227 -0.13413458 0.027943798 -344.76453 0 357700 -344.76453 -344.76453 -0.016274556 -0.086277483 0.26447569 -0.22702188 -344.76453 0 357800 -344.76453 -344.76453 0.12453759 0.15964912 0.081373582 0.13259007 -344.76453 0 357900 -344.76453 -344.76453 0.025247094 0.015384525 0.064912568 -0.0045558115 -344.76453 0 358000 -344.76453 -344.76453 -0.0039223469 -0.013549389 0.018520835 -0.016738487 -344.76453 0 358100 -344.76453 -344.76453 -4.718613e-05 -0.00012552679 4.46814e-05 -6.0713003e-05 -344.76453 0 358200 -344.76453 -344.76453 1.8529467e-07 -2.3592518e-07 4.8064362e-07 3.1116557e-07 -344.76453 0 358300 -344.76453 -344.76453 7.4251143e-09 1.4705283e-08 8.1467378e-09 -5.7667749e-10 -344.76453 0 358321 -344.76453 -344.76453 -5.8048922e-10 7.2592011e-10 -4.5843673e-09 2.1169796e-09 -344.76453 0 Loop time of 3.63539 on 1 procs for 1012 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -344.763496742 -344.764528496 -344.764528496 Force two-norm initial, final = 0.758546 7.58553e-12 Force max component initial, final = 0.48478 5.62242e-12 Final line search alpha, max atom move = 1 5.62242e-12 Iterations, force evaluations = 1012 2024 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.2915 | 3.2915 | 3.2915 | 0.0 | 90.54 Neigh | 0.086367 | 0.086367 | 0.086367 | 0.0 | 2.38 Comm | 0.0671 | 0.0671 | 0.0671 | 0.0 | 1.85 Output | 0.00031805 | 0.00031805 | 0.00031805 | 0.0 | 0.01 Modify | 0.001924 | 0.001924 | 0.001924 | 0.0 | 0.05 Other | | 0.1882 | | | 5.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5886 ave 5886 max 5886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35938 ave 35938 max 35938 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35938 Ave neighs/atom = 309.81 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 : 358321 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 358321 -344.69607 -344.69607 113.19297 6.1798494 -139.67415 473.0732 -344.69607 0 358400 -344.69742 -344.69742 12.967116 14.805707 -23.40579 47.501432 -344.69742 0 358500 -344.69745 -344.69745 -0.22825797 -0.48477047 0.92947421 -1.1294777 -344.69745 0 358600 -344.69745 -344.69745 0.23307148 0.22528045 0.73958079 -0.26564681 -344.69745 0 358700 -344.69745 -344.69745 0.52294967 0.89136307 0.29309304 0.38439291 -344.69745 0 358800 -344.69745 -344.69745 -0.024294436 0.0031930964 -0.056984405 -0.019092 -344.69745 0 358900 -344.69745 -344.69745 -0.0049030646 0.029752868 -0.040298271 -0.0041637909 -344.69745 0 359000 -344.69745 -344.69745 0.026599742 0.030297956 0.0079374511 0.041563818 -344.69745 0 359100 -344.69745 -344.69745 -3.0580063e-05 -1.2441722e-05 -2.9791803e-05 -4.9506665e-05 -344.69745 0 359200 -344.69745 -344.69745 1.904062e-08 1.0329657e-08 1.4551937e-08 3.2240265e-08 -344.69745 0 359222 -344.69745 -344.69745 -1.1575315e-09 -2.1668078e-09 -1.4787147e-09 1.7292814e-10 -344.69745 0 Loop time of 3.31252 on 1 procs for 901 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -344.696065922 -344.697452136 -344.697452136 Force two-norm initial, final = 0.628135 6.49741e-12 Force max component initial, final = 0.580317 2.65835e-12 Final line search alpha, max atom move = 1 2.65835e-12 Iterations, force evaluations = 901 1802 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.9278 | 2.9278 | 2.9278 | 0.0 | 88.39 Neigh | 0.1504 | 0.1504 | 0.1504 | 0.0 | 4.54 Comm | 0.064506 | 0.064506 | 0.064506 | 0.0 | 1.95 Output | 0.00025797 | 0.00025797 | 0.00025797 | 0.0 | 0.01 Modify | 0.0017123 | 0.0017123 | 0.0017123 | 0.0 | 0.05 Other | | 0.1678 | | | 5.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5886 ave 5886 max 5886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35878 ave 35878 max 35878 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35878 Ave neighs/atom = 309.293 Neighbor list builds = 132 Dangerous builds = 84 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 359222 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 359222 -344.60645 -344.60645 140.49355 -427.35637 233.48431 615.35272 -344.60645 0 359300 -344.60888 -344.60888 5.6013952 -19.038667 6.051496 29.791356 -344.60888 0 359400 -344.60893 -344.60893 -0.053435701 -1.1851392 -5.1563312 6.1811632 -344.60893 0 359500 -344.60894 -344.60894 0.34205023 -2.8345007 -2.3289961 6.1896474 -344.60894 0 359600 -344.60894 -344.60894 0.037876621 0.058797119 0.067975417 -0.013142675 -344.60894 0 359700 -344.60894 -344.60894 0.023195933 0.093758883 0.0076541755 -0.031825259 -344.60894 0 359767 -344.60894 -344.60894 -0.042675417 -0.020202912 -0.062743772 -0.045079565 -344.60894 0 Loop time of 2.08106 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 = -344.606453818 -344.608936419 -344.608936419 Force two-norm initial, final = 0.988721 0.000100183 Force max component initial, final = 0.754944 7.69747e-05 Final line search alpha, max atom move = 1 7.69747e-05 Iterations, force evaluations = 545 1090 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7729 | 1.7729 | 1.7729 | 0.0 | 85.19 Neigh | 0.16104 | 0.16104 | 0.16104 | 0.0 | 7.74 Comm | 0.044011 | 0.044011 | 0.044011 | 0.0 | 2.11 Output | 0.00015616 | 0.00015616 | 0.00015616 | 0.0 | 0.01 Modify | 0.0010331 | 0.0010331 | 0.0010331 | 0.0 | 0.05 Other | | 0.102 | | | 4.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5886 ave 5886 max 5886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35866 ave 35866 max 35866 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35866 Ave neighs/atom = 309.19 Neighbor list builds = 142 Dangerous builds = 81 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 359767 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 359767 -344.50831 -344.50831 172.84729 -421.63614 235.35423 704.82376 -344.50831 0 359800 -344.51117 -344.51117 17.718917 7.4576456 22.697039 23.002066 -344.51117 0 359900 -344.51136 -344.51136 0.41285302 1.6001915 5.7880939 -6.1497264 -344.51136 0 360000 -344.51136 -344.51136 -0.95966567 -0.17086825 -0.089532992 -2.6185958 -344.51136 0 360100 -344.51136 -344.51136 -0.20286853 -1.0444199 -0.64300162 1.0788159 -344.51136 0 360200 -344.51136 -344.51136 0.24482894 0.089882185 0.57041048 0.07419416 -344.51136 0 360300 -344.51136 -344.51136 -0.14869817 0.016408628 -0.20613044 -0.25637269 -344.51136 0 360400 -344.51136 -344.51136 0.055840905 0.051407366 -0.048365641 0.16448099 -344.51136 0 360500 -344.51136 -344.51136 -0.023011314 -0.029089512 -0.01459687 -0.025347561 -344.51136 0 360600 -344.51136 -344.51136 0.00062757202 2.2467549e-05 0.00040801982 0.0014522287 -344.51136 0 360700 -344.51136 -344.51136 0.00015446502 0.00020080002 0.00012358231 0.00013901273 -344.51136 0 360800 -344.51136 -344.51136 2.4271443e-06 1.3889952e-05 4.2405211e-05 -4.901373e-05 -344.51136 0 360809 -344.51136 -344.51136 2.3339251e-05 5.2782824e-05 -1.5755507e-05 3.2990437e-05 -344.51136 0 Loop time of 3.76041 on 1 procs for 1042 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -344.508314396 -344.511361754 -344.511361754 Force two-norm initial, final = 1.07777 7.92914e-08 Force max component initial, final = 0.864842 6.47973e-08 Final line search alpha, max atom move = 1 6.47973e-08 Iterations, force evaluations = 1042 2084 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.3891 | 3.3891 | 3.3891 | 0.0 | 90.13 Neigh | 0.10492 | 0.10492 | 0.10492 | 0.0 | 2.79 Comm | 0.070173 | 0.070173 | 0.070173 | 0.0 | 1.87 Output | 0.00034833 | 0.00034833 | 0.00034833 | 0.0 | 0.01 Modify | 0.0019841 | 0.0019841 | 0.0019841 | 0.0 | 0.05 Other | | 0.1939 | | | 5.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5887 ave 5887 max 5887 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35862 ave 35862 max 35862 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35862 Ave neighs/atom = 309.155 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 : 360809 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 360809 -344.41135 -344.41135 164.66848 -407.86582 208.56519 693.30606 -344.41135 0 360900 -344.41428 -344.41428 -9.58136 -42.651019 -5.2717972 19.178737 -344.41428 0 361000 -344.4143 -344.4143 -0.81581151 -2.0720626 1.5810575 -1.9564295 -344.4143 0 361100 -344.4143 -344.4143 -0.44799892 -1.1170799 1.0391651 -1.2660819 -344.4143 0 361200 -344.4143 -344.4143 0.091099568 0.10494088 0.16829562 6.2197416e-05 -344.4143 0 361300 -344.4143 -344.4143 0.09264096 0.021752029 0.095420942 0.16074991 -344.4143 0 361400 -344.4143 -344.4143 0.026754507 0.051715296 0.050299195 -0.02175097 -344.4143 0 361500 -344.4143 -344.4143 0.0020329815 0.0037566287 -0.01172338 0.014065695 -344.4143 0 361600 -344.4143 -344.4143 2.0864952e-06 1.6660998e-05 -3.031061e-05 1.9909098e-05 -344.4143 0 361700 -344.4143 -344.4143 -2.3326911e-08 -3.7425803e-08 -5.6483962e-08 2.3929032e-08 -344.4143 0 361800 -344.4143 -344.4143 -2.7112718e-09 -5.8575275e-09 2.6969229e-10 -2.5459803e-09 -344.4143 0 361823 -344.4143 -344.4143 8.7273095e-10 6.9558939e-10 1.0631189e-09 8.594846e-10 -344.4143 0 Loop time of 3.63345 on 1 procs for 1014 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -344.411353948 -344.41430455 -344.41430455 Force two-norm initial, final = 1.04972 2.3895e-12 Force max component initial, final = 0.85087 1.30477e-12 Final line search alpha, max atom move = 1 1.30477e-12 Iterations, force evaluations = 1014 2028 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.2986 | 3.2986 | 3.2986 | 0.0 | 90.78 Neigh | 0.077621 | 0.077621 | 0.077621 | 0.0 | 2.14 Comm | 0.066575 | 0.066575 | 0.066575 | 0.0 | 1.83 Output | 0.00031185 | 0.00031185 | 0.00031185 | 0.0 | 0.01 Modify | 0.0019579 | 0.0019579 | 0.0019579 | 0.0 | 0.05 Other | | 0.1884 | | | 5.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5887 ave 5887 max 5887 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35831 ave 35831 max 35831 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35831 Ave neighs/atom = 308.888 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 : 361823 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 361823 -344.32294 -344.32294 149.22132 -371.8286 172.15992 647.33264 -344.32294 0 361900 -344.32542 -344.32542 -32.008006 20.813872 -107.58137 -9.2565163 -344.32542 0 362000 -344.32544 -344.32544 -1.9683652 -2.4913431 -0.6710327 -2.7427198 -344.32544 0 362100 -344.32544 -344.32544 1.1048916 1.3292096 1.2461305 0.73933473 -344.32544 0 362200 -344.32544 -344.32544 0.020433519 0.025447965 -0.0079441261 0.043796718 -344.32544 0 362300 -344.32544 -344.32544 0.0095104397 -0.050597307 -0.00012648127 0.079255108 -344.32544 0 362400 -344.32544 -344.32544 0.0022221829 0.048039565 0.0044230146 -0.045796031 -344.32544 0 362500 -344.32544 -344.32544 -0.02209989 -0.038832686 -0.026792413 -0.00067456927 -344.32544 0 362600 -344.32544 -344.32544 -0.0028752369 -0.0051706145 -0.020648443 0.017193347 -344.32544 0 362700 -344.32544 -344.32544 -0.0025835662 -0.0095460772 -0.006954395 0.0087497736 -344.32544 0 362800 -344.32544 -344.32544 -0.00073208457 -0.0023943593 -0.0027234026 0.0029215082 -344.32544 0 362841 -344.32544 -344.32544 -0.0093802824 -0.0085272288 -0.0088961944 -0.010717424 -344.32544 0 Loop time of 3.6323 on 1 procs for 1018 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -344.3229355 -344.325441393 -344.325441393 Force two-norm initial, final = 0.96767 2.34396e-05 Force max component initial, final = 0.794593 1.31542e-05 Final line search alpha, max atom move = 1 1.31542e-05 Iterations, force evaluations = 1018 2036 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.3105 | 3.3105 | 3.3105 | 0.0 | 91.14 Neigh | 0.064315 | 0.064315 | 0.064315 | 0.0 | 1.77 Comm | 0.06582 | 0.06582 | 0.06582 | 0.0 | 1.81 Output | 0.00030637 | 0.00030637 | 0.00030637 | 0.0 | 0.01 Modify | 0.0019624 | 0.0019624 | 0.0019624 | 0.0 | 0.05 Other | | 0.1894 | | | 5.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5888 ave 5888 max 5888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35826 ave 35826 max 35826 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35826 Ave neighs/atom = 308.845 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 : 362841 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 362841 -344.24862 -344.24862 129.93227 -299.29781 139.01154 550.08309 -344.24862 0 362900 -344.25032 -344.25032 19.20568 19.518089 27.900421 10.19853 -344.25032 0 363000 -344.2504 -344.2504 0.096098357 -0.16551006 -1.6207364 2.0745416 -344.2504 0 363100 -344.2504 -344.2504 -0.0031403179 0.96893186 -0.014999506 -0.96335331 -344.2504 0 363200 -344.2504 -344.2504 0.02295134 0.00897725 0.0648017 -0.0049249311 -344.2504 0 363282 -344.2504 -344.2504 0.034098872 0.032902537 0.036588632 0.032805445 -344.2504 0 Loop time of 1.64178 on 1 procs for 441 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -344.248617601 -344.250396391 -344.250396391 Force two-norm initial, final = 0.810874 7.48775e-05 Force max component initial, final = 0.67534 4.49224e-05 Final line search alpha, max atom move = 1 4.49224e-05 Iterations, force evaluations = 441 882 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4362 | 1.4362 | 1.4362 | 0.0 | 87.48 Neigh | 0.089334 | 0.089334 | 0.089334 | 0.0 | 5.44 Comm | 0.032803 | 0.032803 | 0.032803 | 0.0 | 2.00 Output | 0.00012708 | 0.00012708 | 0.00012708 | 0.0 | 0.01 Modify | 0.00084448 | 0.00084448 | 0.00084448 | 0.0 | 0.05 Other | | 0.08247 | | | 5.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5889 ave 5889 max 5889 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35818 ave 35818 max 35818 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35818 Ave neighs/atom = 308.776 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 : 363282 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 363282 -344.19189 -344.19189 106.22454 -222.71649 106.61656 434.77355 -344.19189 0 363300 -344.1928 -344.1928 -8.6401299 -26.80548 27.437678 -26.552588 -344.1928 0 363400 -344.19296 -344.19296 -0.28898243 -0.64707443 -2.8025109 2.582638 -344.19296 0 363500 -344.19296 -344.19296 0.43305097 0.81439364 0.36058928 0.12416998 -344.19296 0 363600 -344.19296 -344.19296 -0.43292982 0.53219981 -0.34990427 -1.481085 -344.19296 0 363700 -344.19296 -344.19296 0.0013404336 -0.29823505 -0.19181947 0.49407582 -344.19296 0 363800 -344.19296 -344.19296 -0.074189771 -0.17865748 -0.19256841 0.14865658 -344.19296 0 363900 -344.19296 -344.19296 -0.0056900859 -0.0058526316 -0.01042662 -0.00079100603 -344.19296 0 363976 -344.19296 -344.19296 0.012509037 0.030583151 -0.0044834932 0.011427454 -344.19296 0 Loop time of 2.52939 on 1 procs for 694 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -344.191885012 -344.192960245 -344.192960245 Force two-norm initial, final = 0.631575 4.17076e-05 Force max component initial, final = 0.533852 3.75631e-05 Final line search alpha, max atom move = 1 3.75631e-05 Iterations, force evaluations = 694 1388 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2656 | 2.2656 | 2.2656 | 0.0 | 89.57 Neigh | 0.085069 | 0.085069 | 0.085069 | 0.0 | 3.36 Comm | 0.047837 | 0.047837 | 0.047837 | 0.0 | 1.89 Output | 0.00021696 | 0.00021696 | 0.00021696 | 0.0 | 0.01 Modify | 0.0013144 | 0.0013144 | 0.0013144 | 0.0 | 0.05 Other | | 0.1294 | | | 5.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5897 ave 5897 max 5897 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35806 ave 35806 max 35806 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35806 Ave neighs/atom = 308.672 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 : 363976 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 363976 -344.15527 -344.15527 64.834524 -143.02334 65.250641 272.27627 -344.15527 0 364000 -344.15566 -344.15566 2.422558 4.3070092 1.2022629 1.7584021 -344.15566 0 364100 -344.15571 -344.15571 -3.7994486 -6.0426652 -6.893191 1.5375105 -344.15571 0 364200 -344.15571 -344.15571 0.15702793 1.791241 0.13952236 -1.4596796 -344.15571 0 364300 -344.15571 -344.15571 -0.78632923 0.88308308 -1.2589844 -1.9830864 -344.15571 0 364400 -344.15571 -344.15571 -0.042722116 -0.015902597 -0.043687816 -0.068575935 -344.15571 0 364500 -344.15571 -344.15571 -0.0015378769 0.0041927917 0.047687974 -0.056494397 -344.15571 0 364557 -344.15571 -344.15571 -0.064872893 -0.076188423 -0.058937771 -0.059492484 -344.15571 0 Loop time of 2.09675 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 = -344.155273797 -344.155714466 -344.155714466 Force two-norm initial, final = 0.397781 0.000154081 Force max component initial, final = 0.334347 9.35715e-05 Final line search alpha, max atom move = 1 9.35715e-05 Iterations, force evaluations = 581 1162 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9008 | 1.9008 | 1.9008 | 0.0 | 90.65 Neigh | 0.048336 | 0.048336 | 0.048336 | 0.0 | 2.31 Comm | 0.038314 | 0.038314 | 0.038314 | 0.0 | 1.83 Output | 0.00020695 | 0.00020695 | 0.00020695 | 0.0 | 0.01 Modify | 0.0011187 | 0.0011187 | 0.0011187 | 0.0 | 0.05 Other | | 0.108 | | | 5.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5889 ave 5889 max 5889 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35818 ave 35818 max 35818 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35818 Ave neighs/atom = 308.776 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 : 364557 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 364557 -344.14029 -344.14029 20.271615 -68.290167 30.836591 98.26842 -344.14029 0 364600 -344.14037 -344.14037 3.4153586 3.5306613 7.3884045 -0.67298999 -344.14037 0 364700 -344.14037 -344.14037 -0.23082605 2.3519211 -0.43887364 -2.6055256 -344.14037 0 364800 -344.14037 -344.14037 -0.51650977 -0.25096635 -0.22281271 -1.0757502 -344.14037 0 364900 -344.14037 -344.14037 -0.040767564 0.1381607 0.081233578 -0.34169697 -344.14037 0 365000 -344.14037 -344.14037 -0.063901461 -0.099858363 -0.01794504 -0.07390098 -344.14037 0 365100 -344.14037 -344.14037 -0.013284368 0.028025224 -0.048853564 -0.019024765 -344.14037 0 365200 -344.14037 -344.14037 0.0065211286 -0.019916705 0.027178064 0.012302026 -344.14037 0 365300 -344.14037 -344.14037 0.0014664551 0.0022487709 0.002224294 -7.3699623e-05 -344.14037 0 365400 -344.14037 -344.14037 1.3736607e-07 7.2455606e-06 -5.1279793e-06 -1.7054831e-06 -344.14037 0 365500 -344.14037 -344.14037 8.299553e-09 -2.5200572e-08 -5.3924746e-09 5.5491706e-08 -344.14037 0 365588 -344.14037 -344.14037 8.8013532e-09 -7.6458263e-09 -3.522891e-10 3.4402175e-08 -344.14037 0 Loop time of 3.66371 on 1 procs for 1031 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -344.140291477 -344.140373732 -344.140373732 Force two-norm initial, final = 0.157382 4.34082e-11 Force max component initial, final = 0.12068 4.22475e-11 Final line search alpha, max atom move = 1 4.22475e-11 Iterations, force evaluations = 1031 2062 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.3768 | 3.3768 | 3.3768 | 0.0 | 92.17 Neigh | 0.028909 | 0.028909 | 0.028909 | 0.0 | 0.79 Comm | 0.064183 | 0.064183 | 0.064183 | 0.0 | 1.75 Output | 0.00032401 | 0.00032401 | 0.00032401 | 0.0 | 0.01 Modify | 0.0019629 | 0.0019629 | 0.0019629 | 0.0 | 0.05 Other | | 0.1916 | | | 5.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5889 ave 5889 max 5889 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35810 ave 35810 max 35810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35810 Ave neighs/atom = 308.707 Neighbor list builds = 25 Dangerous builds = 15 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 365588 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 365588 -344.14753 -344.14753 -12.108517 30.286679 -14.777247 -51.834984 -344.14753 0 365600 -344.14756 -344.14756 0.72757087 -2.4457513 3.9401131 0.68835082 -344.14756 0 365700 -344.14756 -344.14756 0.57425948 0.77717263 3.7169744 -2.7713686 -344.14756 0 365800 -344.14756 -344.14756 0.41582116 0.57458279 0.25616667 0.41671402 -344.14756 0 365900 -344.14756 -344.14756 -0.013027556 -0.049549316 0.039701152 -0.029234504 -344.14756 0 366000 -344.14756 -344.14756 -0.0097250369 0.0031892704 0.0078456441 -0.040210025 -344.14756 0 366100 -344.14756 -344.14756 -0.0011748387 -0.0011282936 -0.0032368069 0.00084058454 -344.14756 0 366200 -344.14756 -344.14756 -0.0067285856 -0.0043914979 -0.0074590476 -0.0083352114 -344.14756 0 366300 -344.14756 -344.14756 -0.00016598331 0.00041885891 0.0002172135 -0.0011340223 -344.14756 0 366393 -344.14756 -344.14756 -1.2924688e-07 -7.119e-06 5.9324364e-06 7.9882286e-07 -344.14756 0 Loop time of 2.87409 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 = -344.147533627 -344.147561673 -344.147561673 Force two-norm initial, final = 0.0796042 1.20527e-08 Force max component initial, final = 0.0636584 8.74255e-09 Final line search alpha, max atom move = 1 8.74255e-09 Iterations, force evaluations = 805 1610 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.6571 | 2.6571 | 2.6571 | 0.0 | 92.45 Neigh | 0.016126 | 0.016126 | 0.016126 | 0.0 | 0.56 Comm | 0.049395 | 0.049395 | 0.049395 | 0.0 | 1.72 Output | 0.00023794 | 0.00023794 | 0.00023794 | 0.0 | 0.01 Modify | 0.0015333 | 0.0015333 | 0.0015333 | 0.0 | 0.05 Other | | 0.1497 | | | 5.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5889 ave 5889 max 5889 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35794 ave 35794 max 35794 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35794 Ave neighs/atom = 308.569 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 : 366393 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 366393 -344.17681 -344.17681 -52.375673 117.52623 -53.549807 -221.10344 -344.17681 0 366400 -344.177 -344.177 4.9742463 17.454859 9.7177331 -12.249853 -344.177 0 366500 -344.17709 -344.17709 0.7524531 1.6374607 1.173676 -0.5537774 -344.17709 0 366600 -344.17709 -344.17709 0.11712464 -0.061887792 0.56676268 -0.15350096 -344.17709 0 366700 -344.17709 -344.17709 -0.06453704 -0.30257021 -0.47139178 0.58035087 -344.17709 0 366800 -344.17709 -344.17709 0.12324695 0.28082961 -0.078883777 0.16779502 -344.17709 0 366900 -344.17709 -344.17709 -0.11705094 -0.22839829 -0.084302031 -0.038452505 -344.17709 0 367000 -344.17709 -344.17709 -0.040455463 -0.042059668 -0.03462666 -0.044680061 -344.17709 0 367100 -344.17709 -344.17709 -0.00053374723 0.00040106582 -4.3762317e-05 -0.0019585452 -344.17709 0 367200 -344.17709 -344.17709 2.201989e-07 8.5370211e-07 -4.9708793e-07 3.0398252e-07 -344.17709 0 367226 -344.17709 -344.17709 3.7343597e-07 3.092646e-07 4.0054434e-07 4.1049896e-07 -344.17709 0 Loop time of 3.01308 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 = -344.176810927 -344.177094347 -344.177094347 Force two-norm initial, final = 0.323185 1.68545e-09 Force max component initial, final = 0.271533 5.04139e-10 Final line search alpha, max atom move = 1 5.04139e-10 Iterations, force evaluations = 833 1666 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.7427 | 2.7427 | 2.7427 | 0.0 | 91.03 Neigh | 0.058187 | 0.058187 | 0.058187 | 0.0 | 1.93 Comm | 0.054694 | 0.054694 | 0.054694 | 0.0 | 1.82 Output | 0.00030684 | 0.00030684 | 0.00030684 | 0.0 | 0.01 Modify | 0.0015991 | 0.0015991 | 0.0015991 | 0.0 | 0.05 Other | | 0.1556 | | | 5.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5881 ave 5881 max 5881 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35770 ave 35770 max 35770 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35770 Ave neighs/atom = 308.362 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 : 367226 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 367226 -344.22689 -344.22689 -81.07729 198.32605 -85.584454 -355.97346 -344.22689 0 367300 -344.22764 -344.22764 3.3804481 3.505633 3.5312483 3.104463 -344.22764 0 367400 -344.22767 -344.22767 -0.79360055 -1.8502128 -1.1339189 0.60333001 -344.22767 0 367500 -344.22767 -344.22767 -0.37513514 0.40417714 -2.5016811 0.97209857 -344.22767 0 367600 -344.22767 -344.22767 1.2516169 0.40392394 1.4119122 1.9390144 -344.22767 0 367700 -344.22767 -344.22767 -0.28284267 -0.11344731 -0.65767465 -0.077406056 -344.22767 0 367800 -344.22767 -344.22767 -0.018339813 -0.023334376 -0.031238828 -0.00044623485 -344.22767 0 367900 -344.22767 -344.22767 0.00059918589 -0.00058637955 0.0022353445 0.00014859272 -344.22767 0 368000 -344.22767 -344.22767 0.00042182638 9.5428952e-05 0.0007513164 0.0004187338 -344.22767 0 368074 -344.22767 -344.22767 5.3605627e-08 3.064781e-07 -1.8192831e-06 1.6736219e-06 -344.22767 0 Loop time of 3.06161 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 = -344.226890554 -344.227671544 -344.227671544 Force two-norm initial, final = 0.526349 3.14666e-09 Force max component initial, final = 0.437134 2.23415e-09 Final line search alpha, max atom move = 1 2.23415e-09 Iterations, force evaluations = 848 1696 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.7759 | 2.7759 | 2.7759 | 0.0 | 90.67 Neigh | 0.07 | 0.07 | 0.07 | 0.0 | 2.29 Comm | 0.055943 | 0.055943 | 0.055943 | 0.0 | 1.83 Output | 0.00028038 | 0.00028038 | 0.00028038 | 0.0 | 0.01 Modify | 0.0016196 | 0.0016196 | 0.0016196 | 0.0 | 0.05 Other | | 0.1579 | | | 5.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5880 ave 5880 max 5880 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35794 ave 35794 max 35794 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35794 Ave neighs/atom = 308.569 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 : 368074 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 368074 -344.29556 -344.29556 -111.54876 270.26979 -119.89384 -485.02223 -344.29556 0 368100 -344.29686 -344.29686 7.5243966 27.877437 -24.665047 19.3608 -344.29686 0 368200 -344.29701 -344.29701 0.20270121 -3.0887782 4.3877111 -0.69082931 -344.29701 0 368300 -344.29701 -344.29701 -0.13806661 -0.88611242 -2.2579763 2.7298889 -344.29701 0 368400 -344.29701 -344.29701 0.20662396 0.13802778 0.54762129 -0.065777201 -344.29701 0 368500 -344.29701 -344.29701 -0.045905733 0.045497374 -0.05194534 -0.13126923 -344.29701 0 368600 -344.29701 -344.29701 0.0089141289 0.012731225 0.016387181 -0.002376019 -344.29701 0 368700 -344.29701 -344.29701 -2.0671337e-05 -0.0026191531 -0.00026248741 0.0028196265 -344.29701 0 368777 -344.29701 -344.29701 2.2816787e-05 -2.6395347e-05 3.4430531e-05 6.0415177e-05 -344.29701 0 Loop time of 2.54851 on 1 procs for 703 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -344.295557077 -344.297010389 -344.297010389 Force two-norm initial, final = 0.717914 9.16461e-08 Force max component initial, final = 0.595576 7.41917e-08 Final line search alpha, max atom move = 1 7.41917e-08 Iterations, force evaluations = 703 1406 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2862 | 2.2862 | 2.2862 | 0.0 | 89.71 Neigh | 0.082773 | 0.082773 | 0.082773 | 0.0 | 3.25 Comm | 0.04783 | 0.04783 | 0.04783 | 0.0 | 1.88 Output | 0.00022936 | 0.00022936 | 0.00022936 | 0.0 | 0.01 Modify | 0.0013337 | 0.0013337 | 0.0013337 | 0.0 | 0.05 Other | | 0.1301 | | | 5.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5870 ave 5870 max 5870 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35819 ave 35819 max 35819 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35819 Ave neighs/atom = 308.784 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 : 368777 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 368777 -344.37947 -344.37947 -133.44808 337.16352 -151.51012 -585.99763 -344.37947 0 368800 -344.3814 -344.3814 -11.050512 -55.108839 6.7304842 15.226818 -344.3814 0 368900 -344.38162 -344.38162 0.72305262 -5.4104791 -9.9039026 17.48354 -344.38162 0 369000 -344.38163 -344.38163 0.34223018 0.76427416 -0.62951212 0.89192851 -344.38163 0 369100 -344.38163 -344.38163 -0.015663269 -0.80301167 -0.55509698 1.3111188 -344.38163 0 369200 -344.38163 -344.38163 0.0084339377 -0.026146596 0.02581359 0.025634819 -344.38163 0 369300 -344.38163 -344.38163 0.014632369 0.026859994 0.012112423 0.0049246904 -344.38163 0 369400 -344.38163 -344.38163 -0.0011879329 0.00060240446 -0.002982058 -0.0011841452 -344.38163 0 369441 -344.38163 -344.38163 0.0010104474 -0.001502949 0.0040745636 0.00045972766 -344.38163 0 Loop time of 2.49194 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 = -344.379471741 -344.381626675 -344.381626675 Force two-norm initial, final = 0.875188 5.41731e-06 Force max component initial, final = 0.719472 5.00242e-06 Final line search alpha, max atom move = 1 5.00242e-06 Iterations, force evaluations = 664 1328 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1594 | 2.1594 | 2.1594 | 0.0 | 86.65 Neigh | 0.15657 | 0.15657 | 0.15657 | 0.0 | 6.28 Comm | 0.050636 | 0.050636 | 0.050636 | 0.0 | 2.03 Output | 0.00021052 | 0.00021052 | 0.00021052 | 0.0 | 0.01 Modify | 0.0012634 | 0.0012634 | 0.0012634 | 0.0 | 0.05 Other | | 0.1239 | | | 4.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5878 ave 5878 max 5878 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35826 ave 35826 max 35826 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35826 Ave neighs/atom = 308.845 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 : 369441 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 369441 -344.47382 -344.47382 -153.17736 381.6269 -186.82532 -654.33365 -344.47382 0 369500 -344.47646 -344.47646 -19.064722 15.848787 -60.389076 -12.653877 -344.47646 0 369600 -344.47654 -344.47654 -0.46726756 0.62215957 -0.063328963 -1.9606333 -344.47654 0 369700 -344.47654 -344.47654 1.6323985 2.1915773 2.4986034 0.2070148 -344.47654 0 369800 -344.47654 -344.47654 0.1716196 0.18340728 0.18091683 0.1505347 -344.47654 0 369900 -344.47654 -344.47654 -0.0002404079 -0.0016288525 0.0013860154 -0.00047838656 -344.47654 0 369964 -344.47654 -344.47654 -2.9382721e-05 -0.00027411603 0.00035974952 -0.00017378165 -344.47654 0 Loop time of 1.94354 on 1 procs for 523 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -344.473816833 -344.476543484 -344.476543484 Force two-norm initial, final = 0.984954 1.12872e-06 Force max component initial, final = 0.803248 4.41603e-07 Final line search alpha, max atom move = 1 4.41603e-07 Iterations, force evaluations = 523 1046 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7209 | 1.7209 | 1.7209 | 0.0 | 88.54 Neigh | 0.08635 | 0.08635 | 0.08635 | 0.0 | 4.44 Comm | 0.037449 | 0.037449 | 0.037449 | 0.0 | 1.93 Output | 0.000175 | 0.000175 | 0.000175 | 0.0 | 0.01 Modify | 0.0010083 | 0.0010083 | 0.0010083 | 0.0 | 0.05 Other | | 0.09766 | | | 5.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5878 ave 5878 max 5878 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35854 ave 35854 max 35854 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35854 Ave neighs/atom = 309.086 Neighbor list builds = 75 Dangerous builds = 45 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 369964 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 369964 -344.57192 -344.57192 -172.22615 391.86297 -218.65668 -689.88475 -344.57192 0 370000 -344.57473 -344.57473 -10.297148 -9.4073646 -8.8361376 -12.647942 -344.57473 0 370100 -344.57492 -344.57492 -0.70344907 3.2069404 1.4485298 -6.7658174 -344.57492 0 370200 -344.57492 -344.57492 -1.6541949 -0.1152845 -2.0314316 -2.8158685 -344.57492 0 370300 -344.57492 -344.57492 0.028511184 0.14487816 -0.37161131 0.31226671 -344.57492 0 370400 -344.57492 -344.57492 0.10443875 0.10072321 0.044828702 0.16776433 -344.57492 0 370500 -344.57492 -344.57492 -0.084489959 -0.10115112 -0.065054383 -0.08726437 -344.57492 0 370600 -344.57492 -344.57492 0.022868533 0.029001038 0.01748942 0.022115139 -344.57492 0 370617 -344.57492 -344.57492 -0.028371892 -0.026968093 -0.021095669 -0.037051914 -344.57492 0 Loop time of 2.39086 on 1 procs for 653 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -344.571916824 -344.574920851 -344.574920851 Force two-norm initial, final = 1.0379 6.34357e-05 Force max component initial, final = 0.846737 4.54812e-05 Final line search alpha, max atom move = 1 4.54812e-05 Iterations, force evaluations = 653 1306 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1268 | 2.1268 | 2.1268 | 0.0 | 88.96 Neigh | 0.095354 | 0.095354 | 0.095354 | 0.0 | 3.99 Comm | 0.045753 | 0.045753 | 0.045753 | 0.0 | 1.91 Output | 0.0002284 | 0.0002284 | 0.0002284 | 0.0 | 0.01 Modify | 0.0012405 | 0.0012405 | 0.0012405 | 0.0 | 0.05 Other | | 0.1215 | | | 5.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5878 ave 5878 max 5878 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35854 ave 35854 max 35854 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35854 Ave neighs/atom = 309.086 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 : 370617 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 370617 -344.6652 -344.6652 -153.7235 403.56714 -220.75142 -643.98623 -344.6652 0 370700 -344.66788 -344.66788 -8.8526449 -10.841887 -8.2880979 -7.4279503 -344.66788 0 370800 -344.66791 -344.66791 -0.25991988 -2.9251539 0.086512389 2.0588819 -344.66791 0 370900 -344.66791 -344.66791 -0.45087397 -1.0128755 -1.7658419 1.4260955 -344.66791 0 371000 -344.66791 -344.66791 0.051504045 -0.15153799 0.19784952 0.10820061 -344.66791 0 371100 -344.66791 -344.66791 0.11152267 0.095345126 0.17497532 0.064247551 -344.66791 0 371200 -344.66791 -344.66791 -0.062456961 -0.035649902 -0.095509784 -0.056211198 -344.66791 0 371300 -344.66791 -344.66791 -0.026452369 -0.0076252841 -0.038313897 -0.033417925 -344.66791 0 371400 -344.66791 -344.66791 0.013309999 0.084598983 -0.014623734 -0.030045251 -344.66791 0 371500 -344.66791 -344.66791 0.00020490184 -0.00079463866 0.0010555142 0.00035383 -344.66791 0 371600 -344.66791 -344.66791 0.00044554673 -0.0020975089 -0.00046442693 0.0038985761 -344.66791 0 371700 -344.66791 -344.66791 -3.7201855e-07 5.3425164e-05 -4.86e-05 -5.9412193e-06 -344.66791 0 371760 -344.66791 -344.66791 6.5860903e-08 -6.3392914e-09 3.5626521e-08 1.6829548e-07 -344.66791 0 Loop time of 4.133 on 1 procs for 1143 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -344.665198021 -344.667910971 -344.667910971 Force two-norm initial, final = 0.996891 5.9453e-10 Force max component initial, final = 0.790246 2.06544e-10 Final line search alpha, max atom move = 1 2.06544e-10 Iterations, force evaluations = 1143 2286 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.7248 | 3.7248 | 3.7248 | 0.0 | 90.12 Neigh | 0.11697 | 0.11697 | 0.11697 | 0.0 | 2.83 Comm | 0.076657 | 0.076657 | 0.076657 | 0.0 | 1.85 Output | 0.00031996 | 0.00031996 | 0.00031996 | 0.0 | 0.01 Modify | 0.0021584 | 0.0021584 | 0.0021584 | 0.0 | 0.05 Other | | 0.2121 | | | 5.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5878 ave 5878 max 5878 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35878 ave 35878 max 35878 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35878 Ave neighs/atom = 309.293 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 : 371760 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 371760 -344.74353 -344.74353 -117.69898 385.70405 -218.64537 -520.15563 -344.74353 0 371800 -344.74531 -344.74531 30.7869 73.234548 0.12679773 18.999354 -344.74531 0 371900 -344.74543 -344.74543 2.0329794 13.539802 -9.3480277 1.907164 -344.74543 0 372000 -344.74543 -344.74543 0.16795559 2.4713427 -1.3387645 -0.62871147 -344.74543 0 372100 -344.74544 -344.74544 0.078566245 -0.051781647 -0.05667069 0.34415107 -344.74544 0 372200 -344.74544 -344.74544 0.099175735 0.14986441 0.035496582 0.11216621 -344.74544 0 372300 -344.74544 -344.74544 0.017429339 -0.06346627 0.034048691 0.081705596 -344.74544 0 372400 -344.74544 -344.74544 -0.0058667212 0.027903276 -0.01708344 -0.02842 -344.74544 0 372500 -344.74544 -344.74544 0.002774936 -0.00095059886 0.00012765083 0.009147756 -344.74544 0 372600 -344.74544 -344.74544 5.3174155e-05 5.4370938e-05 5.4984993e-05 5.0166535e-05 -344.74544 0 372700 -344.74544 -344.74544 -2.8765003e-08 -6.2848515e-08 -7.8241332e-08 5.4794839e-08 -344.74544 0 372800 -344.74544 -344.74544 -5.6857219e-10 -1.6594016e-09 6.4741684e-11 -1.1105663e-10 -344.74544 0 372883 -344.74544 -344.74544 4.5025673e-10 1.3204296e-09 -1.6700325e-10 1.9734387e-10 -344.74544 0 Loop time of 4.0391 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 = -344.743530522 -344.745435384 -344.745435384 Force two-norm initial, final = 0.859308 3.96648e-12 Force max component initial, final = 0.638177 1.61932e-12 Final line search alpha, max atom move = 1 1.61932e-12 Iterations, force evaluations = 1123 2246 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.6598 | 3.6598 | 3.6598 | 0.0 | 90.61 Neigh | 0.094532 | 0.094532 | 0.094532 | 0.0 | 2.34 Comm | 0.0739 | 0.0739 | 0.0739 | 0.0 | 1.83 Output | 0.00032902 | 0.00032902 | 0.00032902 | 0.0 | 0.01 Modify | 0.0021181 | 0.0021181 | 0.0021181 | 0.0 | 0.05 Other | | 0.2084 | | | 5.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5869 ave 5869 max 5869 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35878 ave 35878 max 35878 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35878 Ave neighs/atom = 309.293 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 : 372883 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 372883 -344.7958 -344.7958 -83.947041 316.25926 -219.44101 -348.65937 -344.7958 0 372900 -344.79655 -344.79655 -9.707387 9.0131197 -34.870685 -3.2645961 -344.79655 0 373000 -344.7967 -344.7967 1.4625745 2.0117862 5.4573571 -3.0814197 -344.7967 0 373100 -344.7967 -344.7967 -1.6709213 -1.7763176 -1.8179695 -1.4184768 -344.7967 0 373200 -344.7967 -344.7967 1.283706 0.93936929 0.60683121 2.3049176 -344.7967 0 373300 -344.7967 -344.7967 -0.59262235 -0.45574308 -0.6901602 -0.63196377 -344.7967 0 373400 -344.7967 -344.7967 -0.011247502 -0.14638567 0.084856254 0.027786907 -344.7967 0 373500 -344.7967 -344.7967 -0.080927341 -0.10686805 -0.074409619 -0.061504349 -344.7967 0 373599 -344.7967 -344.7967 0.037618934 0.025519306 0.0678128 0.019524697 -344.7967 0 Loop time of 2.60604 on 1 procs for 716 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 = -344.795803141 -344.796699037 -344.796699037 Force two-norm initial, final = 0.649708 9.38926e-05 Force max component initial, final = 0.427709 8.31949e-05 Final line search alpha, max atom move = 1 8.31949e-05 Iterations, force evaluations = 716 1432 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.337 | 2.337 | 2.337 | 0.0 | 89.68 Neigh | 0.085373 | 0.085373 | 0.085373 | 0.0 | 3.28 Comm | 0.048947 | 0.048947 | 0.048947 | 0.0 | 1.88 Output | 0.00022268 | 0.00022268 | 0.00022268 | 0.0 | 0.01 Modify | 0.0013585 | 0.0013585 | 0.0013585 | 0.0 | 0.05 Other | | 0.1331 | | | 5.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5878 ave 5878 max 5878 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35854 ave 35854 max 35854 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35854 Ave neighs/atom = 309.086 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 : 373599 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 373599 -344.81226 -344.81226 -30.793419 221.89626 -200.3641 -113.91242 -344.81226 0 373600 -344.8123 -344.8123 36.710317 37.938837 15.822942 56.369171 -344.8123 0 373700 -344.81242 -344.81242 0.9446243 -2.1206469 3.9920719 0.96244794 -344.81242 0 373800 -344.81242 -344.81242 -0.12467043 0.27182885 0.65292997 -1.2987701 -344.81242 0 373900 -344.81242 -344.81242 -0.98366844 -0.66687856 -0.77436446 -1.5097623 -344.81242 0 374000 -344.81242 -344.81242 -0.19506804 -0.334176 -0.22400674 -0.027021364 -344.81242 0 374100 -344.81242 -344.81242 -0.019356244 -0.019827956 -0.026609012 -0.011631765 -344.81242 0 374200 -344.81242 -344.81242 -0.021500291 -0.056665404 -0.003214583 -0.0046208858 -344.81242 0 374300 -344.81242 -344.81242 -0.009816081 -0.0071025989 -0.0086705483 -0.013675096 -344.81242 0 374400 -344.81242 -344.81242 -0.00080319331 -0.00032987458 -0.00094560627 -0.0011340991 -344.81242 0 374500 -344.81242 -344.81242 2.9982981e-08 3.1187121e-08 2.5033847e-08 3.3727975e-08 -344.81242 0 374523 -344.81242 -344.81242 -1.562212e-08 -2.8996796e-08 6.4504066e-08 -8.2373631e-08 -344.81242 0 Loop time of 3.29531 on 1 procs for 924 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -344.812257971 -344.812420105 -344.812420105 Force two-norm initial, final = 0.395427 1.34478e-10 Force max component initial, final = 0.272181 1.01043e-10 Final line search alpha, max atom move = 1 1.01043e-10 Iterations, force evaluations = 924 1848 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.0171 | 3.0171 | 3.0171 | 0.0 | 91.56 Neigh | 0.046128 | 0.046128 | 0.046128 | 0.0 | 1.40 Comm | 0.058637 | 0.058637 | 0.058637 | 0.0 | 1.78 Output | 0.0003407 | 0.0003407 | 0.0003407 | 0.0 | 0.01 Modify | 0.0017393 | 0.0017393 | 0.0017393 | 0.0 | 0.05 Other | | 0.1713 | | | 5.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5879 ave 5879 max 5879 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35846 ave 35846 max 35846 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35846 Ave neighs/atom = 309.017 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 : 374523 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 374523 -344.78717 -344.78717 48.377394 122.88408 -159.54753 181.79563 -344.78717 0 374600 -344.78742 -344.78742 1.2162027 -1.9517053 -2.4258703 8.0261837 -344.78742 0 374700 -344.78743 -344.78743 -0.38717759 -1.4866723 -0.47480555 0.7999451 -344.78743 0 374800 -344.78743 -344.78743 -0.0071255364 0.11454421 -0.0058303879 -0.13009043 -344.78743 0 374900 -344.78743 -344.78743 -0.075563496 -0.33660893 0.018291483 0.091626961 -344.78743 0 374962 -344.78743 -344.78743 -0.00026685635 -0.00062690295 -0.0010608452 0.00088717907 -344.78743 0 Loop time of 1.6071 on 1 procs for 439 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -344.787168641 -344.787428195 -344.787428195 Force two-norm initial, final = 0.339803 3.39946e-06 Force max component initial, final = 0.222986 1.30141e-06 Final line search alpha, max atom move = 1 1.30141e-06 Iterations, force evaluations = 439 878 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4347 | 1.4347 | 1.4347 | 0.0 | 89.27 Neigh | 0.059538 | 0.059538 | 0.059538 | 0.0 | 3.70 Comm | 0.030343 | 0.030343 | 0.030343 | 0.0 | 1.89 Output | 0.00012183 | 0.00012183 | 0.00012183 | 0.0 | 0.01 Modify | 0.0008266 | 0.0008266 | 0.0008266 | 0.0 | 0.05 Other | | 0.08161 | | | 5.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5880 ave 5880 max 5880 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35842 ave 35842 max 35842 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35842 Ave neighs/atom = 308.983 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 : 374962 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 374962 -344.72022 -344.72022 116.62536 2.6441544 -122.57822 469.81014 -344.72022 0 375000 -344.7215 -344.7215 9.494547 2.595821 14.817836 11.069984 -344.7215 0 375100 -344.7216 -344.7216 -8.4642828 -5.0406275 -15.45033 -4.901891 -344.7216 0 375200 -344.7216 -344.7216 -0.67984261 -0.58960169 1.49947 -2.9493962 -344.7216 0 375300 -344.7216 -344.7216 0.33290569 0.20151728 0.1865031 0.61069669 -344.7216 0 375400 -344.7216 -344.7216 -0.15280848 -0.33829471 0.20875711 -0.32888784 -344.7216 0 375500 -344.7216 -344.7216 0.0058371942 0.0064480132 -0.014859069 0.025922638 -344.7216 0 375600 -344.7216 -344.7216 0.0021934579 -0.0073480375 0.014056973 -0.00012856173 -344.7216 0 375700 -344.7216 -344.7216 7.9207228e-05 5.9696652e-05 5.582147e-05 0.00012210356 -344.7216 0 375751 -344.7216 -344.7216 -1.1624874e-07 -1.3771011e-06 1.7040459e-06 -6.7569102e-07 -344.7216 0 Loop time of 2.91015 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 = -344.720222453 -344.721599953 -344.721599953 Force two-norm initial, final = 0.618683 5.63045e-09 Force max component initial, final = 0.576285 2.09063e-09 Final line search alpha, max atom move = 1 2.09063e-09 Iterations, force evaluations = 789 1578 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5725 | 2.5725 | 2.5725 | 0.0 | 88.40 Neigh | 0.1323 | 0.1323 | 0.1323 | 0.0 | 4.55 Comm | 0.056607 | 0.056607 | 0.056607 | 0.0 | 1.95 Output | 0.00023508 | 0.00023508 | 0.00023508 | 0.0 | 0.01 Modify | 0.0014944 | 0.0014944 | 0.0014944 | 0.0 | 0.05 Other | | 0.147 | | | 5.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5881 ave 5881 max 5881 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35838 ave 35838 max 35838 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35838 Ave neighs/atom = 308.948 Neighbor list builds = 115 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 : 375751 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 375751 -344.61706 -344.61706 167.14448 -121.60016 -91.2856 714.31919 -344.61706 0 375800 -344.62012 -344.62012 -4.5463076 -15.542605 -13.553348 15.45703 -344.62012 0 375900 -344.62026 -344.62026 -0.97358336 -3.0962979 -1.4525911 1.6281389 -344.62026 0 376000 -344.62026 -344.62026 0.37446797 -0.017040419 -1.372982 2.5134263 -344.62026 0 376100 -344.62026 -344.62026 0.1797465 0.17747852 0.38641784 -0.024656849 -344.62026 0 376200 -344.62026 -344.62026 0.037382134 0.036773838 -0.0091324665 0.08450503 -344.62026 0 376233 -344.62026 -344.62026 -0.011395847 -0.024369768 -0.014328091 0.0045103173 -344.62026 0 Loop time of 1.78152 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 = -344.617064209 -344.620259749 -344.620259749 Force two-norm initial, final = 0.932555 5.11097e-05 Force max component initial, final = 0.876318 2.99059e-05 Final line search alpha, max atom move = 1 2.99059e-05 Iterations, force evaluations = 482 964 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.573 | 1.573 | 1.573 | 0.0 | 88.29 Neigh | 0.082804 | 0.082804 | 0.082804 | 0.0 | 4.65 Comm | 0.034638 | 0.034638 | 0.034638 | 0.0 | 1.94 Output | 0.00017166 | 0.00017166 | 0.00017166 | 0.0 | 0.01 Modify | 0.00090814 | 0.00090814 | 0.00090814 | 0.0 | 0.05 Other | | 0.09003 | | | 5.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5890 ave 5890 max 5890 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35858 ave 35858 max 35858 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35858 Ave neighs/atom = 309.121 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 : 376233 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 376233 -344.48744 -344.48744 214.56654 -222.36955 -54.052189 920.12137 -344.48744 0 376300 -344.49237 -344.49237 -7.9669488 -0.44180179 -8.0139822 -15.445062 -344.49237 0 376400 -344.49252 -344.49252 6.5055095 0.78682049 8.4758613 10.253847 -344.49252 0 376500 -344.49253 -344.49253 -0.060054943 -0.3453392 -0.10307117 0.26824554 -344.49253 0 376600 -344.49253 -344.49253 -0.17767715 0.4515278 -0.58233642 -0.40222284 -344.49253 0 376700 -344.49253 -344.49253 0.049304777 -0.083854761 0.04764833 0.18412076 -344.49253 0 376800 -344.49253 -344.49253 0.10042037 0.060620949 0.15774962 0.082890526 -344.49253 0 376900 -344.49253 -344.49253 0.088828797 0.13170413 0.17546634 -0.040684072 -344.49253 0 376992 -344.49253 -344.49253 -0.022490661 -0.02683898 -0.071689517 0.031056515 -344.49253 0 Loop time of 2.81618 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 = -344.487443322 -344.492525458 -344.492525458 Force two-norm initial, final = 1.20926 0.000105869 Force max component initial, final = 1.129 8.79814e-05 Final line search alpha, max atom move = 1 8.79814e-05 Iterations, force evaluations = 759 1518 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4762 | 2.4762 | 2.4762 | 0.0 | 87.93 Neigh | 0.14131 | 0.14131 | 0.14131 | 0.0 | 5.02 Comm | 0.055411 | 0.055411 | 0.055411 | 0.0 | 1.97 Output | 0.00021839 | 0.00021839 | 0.00021839 | 0.0 | 0.01 Modify | 0.0014215 | 0.0014215 | 0.0014215 | 0.0 | 0.05 Other | | 0.1416 | | | 5.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5890 ave 5890 max 5890 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35838 ave 35838 max 35838 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35838 Ave neighs/atom = 308.948 Neighbor list builds = 122 Dangerous builds = 73 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 376992 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 376992 -344.34254 -344.34254 255.61029 -282.42507 -22.191063 1071.447 -344.34254 0 377000 -344.34736 -344.34736 306.24453 -145.73747 620.78219 443.68887 -344.34736 0 377100 -344.34911 -344.34911 -19.004658 -55.556332 -1.2204618 -0.23718107 -344.34911 0 377200 -344.34915 -344.34915 -1.2641862 -1.5614871 -0.75701016 -1.4740612 -344.34915 0 377300 -344.34915 -344.34915 2.8479288 1.6002755 3.9843503 2.9591606 -344.34915 0 377400 -344.34915 -344.34915 0.024034766 -0.43114162 0.031999089 0.47124683 -344.34915 0 377500 -344.34915 -344.34915 -0.0051054848 -0.0052181648 0.0019978226 -0.012096112 -344.34915 0 377600 -344.34915 -344.34915 0.00246761 0.00076405149 -0.00074676056 0.007385539 -344.34915 0 377700 -344.34915 -344.34915 8.7542002e-06 9.0926028e-06 0.00028756552 -0.00027039552 -344.34915 0 377783 -344.34915 -344.34915 2.1267871e-09 3.0322688e-10 1.6842218e-09 4.3929126e-09 -344.34915 0 Loop time of 2.87461 on 1 procs for 791 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -344.342544101 -344.349152883 -344.349152883 Force two-norm initial, final = 1.41091 2.11842e-11 Force max component initial, final = 1.31498 5.85432e-12 Final line search alpha, max atom move = 1 5.85432e-12 Iterations, force evaluations = 791 1582 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5742 | 2.5742 | 2.5742 | 0.0 | 89.55 Neigh | 0.097063 | 0.097063 | 0.097063 | 0.0 | 3.38 Comm | 0.054319 | 0.054319 | 0.054319 | 0.0 | 1.89 Output | 0.00024796 | 0.00024796 | 0.00024796 | 0.0 | 0.01 Modify | 0.0015159 | 0.0015159 | 0.0015159 | 0.0 | 0.05 Other | | 0.1473 | | | 5.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5890 ave 5890 max 5890 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35830 ave 35830 max 35830 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35830 Ave neighs/atom = 308.879 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 : 377783 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 377783 -344.19346 -344.19346 259.27357 -337.8395 0.85904278 1114.8012 -344.19346 0 377800 -344.19938 -344.19938 -180.76342 -234.24919 42.77848 -350.81956 -344.19938 0 377900 -344.20045 -344.20045 0.45933137 9.2921184 -24.336955 16.42283 -344.20045 0 378000 -344.20046 -344.20046 1.4690827 0.15296333 4.6455032 -0.3912184 -344.20046 0 378100 -344.20046 -344.20046 1.2964906 -0.12414052 0.59132728 3.422285 -344.20046 0 378200 -344.20046 -344.20046 -0.44813605 -0.61101065 -0.56614365 -0.16725386 -344.20046 0 378300 -344.20046 -344.20046 0.10828045 0.39224793 0.081341756 -0.14874835 -344.20046 0 378400 -344.20046 -344.20046 -0.0027448752 0.035422487 -0.0080909135 -0.035566199 -344.20046 0 378500 -344.20046 -344.20046 -0.014339698 -0.0078733355 -0.0095085666 -0.025637192 -344.20046 0 378600 -344.20046 -344.20046 0.00068816807 0.00068003826 0.00056933212 0.00081513383 -344.20046 0 378686 -344.20046 -344.20046 -7.3594505e-09 -4.1116328e-06 4.9613025e-06 -8.717481e-07 -344.20046 0 Loop time of 3.26747 on 1 procs for 903 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -344.193460727 -344.200463046 -344.200463046 Force two-norm initial, final = 1.48238 8.22641e-09 Force max component initial, final = 1.36859 6.0921e-09 Final line search alpha, max atom move = 1 6.0921e-09 Iterations, force evaluations = 903 1806 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.9372 | 2.9372 | 2.9372 | 0.0 | 89.89 Neigh | 0.099468 | 0.099468 | 0.099468 | 0.0 | 3.04 Comm | 0.061099 | 0.061099 | 0.061099 | 0.0 | 1.87 Output | 0.0002687 | 0.0002687 | 0.0002687 | 0.0 | 0.01 Modify | 0.0017347 | 0.0017347 | 0.0017347 | 0.0 | 0.05 Other | | 0.1677 | | | 5.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5890 ave 5890 max 5890 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35822 ave 35822 max 35822 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35822 Ave neighs/atom = 308.81 Neighbor list builds = 86 Dangerous builds = 51 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 378686 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 378686 -344.04882 -344.04882 257.24006 -350.42287 18.007708 1104.1353 -344.04882 0 378700 -344.05442 -344.05442 -44.656356 -17.632204 32.055552 -148.39242 -344.05442 0 378800 -344.05548 -344.05548 -2.4557642 -3.7803437 0.64777577 -4.2347247 -344.05548 0 378900 -344.05552 -344.05552 0.0064162846 0.21601432 -0.56560251 0.36883704 -344.05552 0 379000 -344.05552 -344.05552 -0.52298002 -0.98204302 -0.4359086 -0.15098845 -344.05552 0 379100 -344.05552 -344.05552 0.070040722 0.50571717 -0.0064656832 -0.28912932 -344.05552 0 379200 -344.05552 -344.05552 0.037725906 0.094742455 0.085959623 -0.06752436 -344.05552 0 379300 -344.05552 -344.05552 0.074228303 0.063148922 0.19251086 -0.032974869 -344.05552 0 379400 -344.05552 -344.05552 0.00062171794 -0.0031996848 0.0025193436 0.002545495 -344.05552 0 379491 -344.05552 -344.05552 0.0023369341 0.0031981511 0.0014146306 0.0023980206 -344.05552 0 Loop time of 2.93449 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 = -344.048815825 -344.055518314 -344.055518314 Force two-norm initial, final = 1.47327 5.2397e-06 Force max component initial, final = 1.35591 3.92949e-06 Final line search alpha, max atom move = 1 3.92949e-06 Iterations, force evaluations = 805 1610 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.6192 | 2.6192 | 2.6192 | 0.0 | 89.26 Neigh | 0.10811 | 0.10811 | 0.10811 | 0.0 | 3.68 Comm | 0.055764 | 0.055764 | 0.055764 | 0.0 | 1.90 Output | 0.00023198 | 0.00023198 | 0.00023198 | 0.0 | 0.01 Modify | 0.001538 | 0.001538 | 0.001538 | 0.0 | 0.05 Other | | 0.1496 | | | 5.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5890 ave 5890 max 5890 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35822 ave 35822 max 35822 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35822 Ave neighs/atom = 308.81 Neighbor list builds = 94 Dangerous builds = 56 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 379491 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 379491 -343.91541 -343.91541 238.14877 -344.55224 24.348175 1034.6504 -343.91541 0 379500 -343.91993 -343.91993 -243.99803 -376.45475 -168.24794 -187.29139 -343.91993 0 379600 -343.92116 -343.92116 35.779487 39.17924 53.166151 14.99307 -343.92116 0 379700 -343.92119 -343.92119 -0.32100877 -0.10308906 0.054759872 -0.91469711 -343.92119 0 379800 -343.92119 -343.92119 -0.44232335 0.78563799 -0.59029787 -1.5223102 -343.92119 0 379900 -343.92119 -343.92119 -0.076703541 0.25277335 -0.088214994 -0.39466897 -343.92119 0 380000 -343.92119 -343.92119 0.0062298356 0.012172055 0.0086802115 -0.0021627602 -343.92119 0 380100 -343.92119 -343.92119 0.0017189253 0.00079902809 0.002101073 0.0022566749 -343.92119 0 380200 -343.92119 -343.92119 -4.6185373e-07 2.2846189e-05 -1.9984067e-05 -4.2476837e-06 -343.92119 0 380282 -343.92119 -343.92119 7.8453629e-08 3.8095129e-08 9.3507398e-08 1.0375836e-07 -343.92119 0 Loop time of 2.88576 on 1 procs for 791 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.915413852 -343.921188926 -343.921188926 Force two-norm initial, final = 1.38614 1.85863e-10 Force max component initial, final = 1.27096 1.27441e-10 Final line search alpha, max atom move = 1 1.27441e-10 Iterations, force evaluations = 791 1582 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5719 | 2.5719 | 2.5719 | 0.0 | 89.12 Neigh | 0.1096 | 0.1096 | 0.1096 | 0.0 | 3.80 Comm | 0.05504 | 0.05504 | 0.05504 | 0.0 | 1.91 Output | 0.00026512 | 0.00026512 | 0.00026512 | 0.0 | 0.01 Modify | 0.0014694 | 0.0014694 | 0.0014694 | 0.0 | 0.05 Other | | 0.1475 | | | 5.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5881 ave 5881 max 5881 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35799 ave 35799 max 35799 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35799 Ave neighs/atom = 308.612 Neighbor list builds = 95 Dangerous builds = 54 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 380282 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 380282 -343.79822 -343.79822 202.32464 -321.48813 22.212405 906.24964 -343.79822 0 380300 -343.802 -343.802 -4.9068612 160.74677 -117.44431 -58.02305 -343.802 0 380400 -343.80267 -343.80267 -4.157762 8.0574269 3.3495894 -23.880302 -343.80267 0 380500 -343.80268 -343.80268 3.5520671 5.4245524 4.0381172 1.1935316 -343.80268 0 380600 -343.80268 -343.80268 0.36058211 0.23052791 0.19546286 0.65575556 -343.80268 0 380700 -343.80268 -343.80268 -0.028941593 -0.19401701 -0.11997035 0.22716258 -343.80268 0 380800 -343.80268 -343.80268 0.0021612857 -0.0076465669 -0.028384166 0.04251459 -343.80268 0 380900 -343.80268 -343.80268 -0.044221782 -0.043824398 -0.054998592 -0.033842356 -343.80268 0 381000 -343.80268 -343.80268 0.026277852 0.15221835 0.045108252 -0.11849304 -343.80268 0 381100 -343.80268 -343.80268 2.5428253e-05 0.00018368277 0.00010250851 -0.00020990651 -343.80268 0 381200 -343.80268 -343.80268 8.2300814e-07 -5.9076924e-08 2.5985349e-07 2.2682478e-06 -343.80268 0 381300 -343.80268 -343.80268 2.1267373e-08 3.8329404e-08 4.4541833e-08 -1.9069119e-08 -343.80268 0 381355 -343.80268 -343.80268 -1.3007296e-09 -2.470579e-09 -1.5896584e-09 1.5804867e-10 -343.80268 0 Loop time of 3.88384 on 1 procs for 1073 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.798221038 -343.802679217 -343.802679217 Force two-norm initial, final = 1.22245 5.8874e-12 Force max component initial, final = 1.11356 3.03703e-12 Final line search alpha, max atom move = 1 3.03703e-12 Iterations, force evaluations = 1073 2146 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.4954 | 3.4954 | 3.4954 | 0.0 | 90.00 Neigh | 0.1137 | 0.1137 | 0.1137 | 0.0 | 2.93 Comm | 0.072524 | 0.072524 | 0.072524 | 0.0 | 1.87 Output | 0.00034499 | 0.00034499 | 0.00034499 | 0.0 | 0.01 Modify | 0.0020497 | 0.0020497 | 0.0020497 | 0.0 | 0.05 Other | | 0.1998 | | | 5.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5896 ave 5896 max 5896 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35802 ave 35802 max 35802 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35802 Ave neighs/atom = 308.638 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 : 381355 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 381355 -343.70056 -343.70056 178.41152 -261.89868 19.959811 777.17345 -343.70056 0 381400 -343.70357 -343.70357 -22.467315 -64.398412 12.649833 -15.653367 -343.70357 0 381500 -343.70373 -343.70373 -7.4481035 7.8519167 -12.39501 -17.801217 -343.70373 0 381600 -343.70374 -343.70374 -1.7535404 -0.81345341 -2.0522487 -2.394919 -343.70374 0 381700 -343.70374 -343.70374 -0.055522209 -0.32504227 0.6492352 -0.49075956 -343.70374 0 381800 -343.70374 -343.70374 -0.15836705 -0.14508229 -0.43788504 0.10786619 -343.70374 0 381900 -343.70374 -343.70374 -0.061390051 0.052444528 -0.22623046 -0.010384219 -343.70374 0 382000 -343.70374 -343.70374 -0.028731146 0.099890261 -0.077249735 -0.10883396 -343.70374 0 382100 -343.70374 -343.70374 -0.24073288 -0.24099568 -0.22043995 -0.260763 -343.70374 0 382200 -343.70374 -343.70374 -0.00032086016 -0.00020742989 -0.00034982656 -0.00040532403 -343.70374 0 382300 -343.70374 -343.70374 -2.4026038e-07 3.2992248e-06 -1.7837521e-06 -2.2362538e-06 -343.70374 0 382400 -343.70374 -343.70374 -2.1633847e-07 -1.8790188e-07 -1.1593502e-07 -3.4517851e-07 -343.70374 0 382435 -343.70374 -343.70374 -1.0616188e-09 -1.4564975e-09 -3.675518e-10 -1.3608071e-09 -343.70374 0 Loop time of 3.97073 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 = -343.700564065 -343.703737146 -343.703737146 Force two-norm initial, final = 1.04163 6.10898e-12 Force max component initial, final = 0.955195 1.79077e-12 Final line search alpha, max atom move = 1 1.79077e-12 Iterations, force evaluations = 1080 2160 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.5168 | 3.5168 | 3.5168 | 0.0 | 88.57 Neigh | 0.17295 | 0.17295 | 0.17295 | 0.0 | 4.36 Comm | 0.076991 | 0.076991 | 0.076991 | 0.0 | 1.94 Output | 0.00037456 | 0.00037456 | 0.00037456 | 0.0 | 0.01 Modify | 0.0020812 | 0.0020812 | 0.0020812 | 0.0 | 0.05 Other | | 0.2015 | | | 5.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5886 ave 5886 max 5886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35782 ave 35782 max 35782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35782 Ave neighs/atom = 308.466 Neighbor list builds = 150 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 : 382435 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 382435 -343.62478 -343.62478 136.86628 -210.10548 21.510858 599.19347 -343.62478 0 382500 -343.62666 -343.62666 -1.0933555 36.226254 -15.034165 -24.472156 -343.62666 0 382600 -343.62671 -343.62671 -1.2230231 -0.50835899 -0.17263605 -2.9880742 -343.62671 0 382700 -343.62671 -343.62671 -0.89424245 -1.1536055 -0.63411744 -0.89500444 -343.62671 0 382800 -343.62671 -343.62671 0.54992914 0.55790938 1.3858389 -0.29396083 -343.62671 0 382900 -343.62671 -343.62671 0.031216043 0.00088226976 0.019122758 0.073643102 -343.62671 0 383000 -343.62671 -343.62671 0.0096171288 -0.034000484 0.015959982 0.046891888 -343.62671 0 383100 -343.62671 -343.62671 -6.5556208e-05 -0.0041007248 -0.00011605855 0.0040201147 -343.62671 0 383200 -343.62671 -343.62671 1.2132489e-08 -2.4255304e-06 3.5090231e-06 -1.0470953e-06 -343.62671 0 383300 -343.62671 -343.62671 6.5436034e-08 9.4858714e-08 2.4853543e-08 7.6595846e-08 -343.62671 0 383319 -343.62671 -343.62671 -1.3630482e-08 -1.0165662e-08 -1.4891317e-08 -1.5834466e-08 -343.62671 0 Loop time of 3.23866 on 1 procs for 884 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.624777598 -343.626708216 -343.626708216 Force two-norm initial, final = 0.806952 3.297e-11 Force max component initial, final = 0.736614 1.9465e-11 Final line search alpha, max atom move = 1 1.9465e-11 Iterations, force evaluations = 884 1768 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.8797 | 2.8797 | 2.8797 | 0.0 | 88.92 Neigh | 0.13037 | 0.13037 | 0.13037 | 0.0 | 4.03 Comm | 0.062201 | 0.062201 | 0.062201 | 0.0 | 1.92 Output | 0.00026679 | 0.00026679 | 0.00026679 | 0.0 | 0.01 Modify | 0.001677 | 0.001677 | 0.001677 | 0.0 | 0.05 Other | | 0.1644 | | | 5.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5886 ave 5886 max 5886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35762 ave 35762 max 35762 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35762 Ave neighs/atom = 308.293 Neighbor list builds = 113 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 : 383319 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 383319 -343.57219 -343.57219 90.13063 -154.83673 13.684377 411.54424 -343.57219 0 383400 -343.5731 -343.5731 -2.817206 -1.9897988 -2.6233065 -3.8385126 -343.5731 0 383500 -343.57311 -343.57311 0.59549482 -0.031079862 -0.27727238 2.0948367 -343.57311 0 383600 -343.57311 -343.57311 -0.037418725 0.17880284 -0.29802182 0.0069628108 -343.57311 0 383700 -343.57311 -343.57311 -0.38322501 -0.18391104 -0.23316237 -0.73260161 -343.57311 0 383788 -343.57311 -343.57311 0.088772756 0.051412709 0.065355024 0.14955054 -343.57311 0 Loop time of 1.6993 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 = -343.5721898 -343.573114299 -343.573114299 Force two-norm initial, final = 0.559017 0.000216623 Force max component initial, final = 0.506022 0.000183876 Final line search alpha, max atom move = 1 0.000183876 Iterations, force evaluations = 469 938 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5285 | 1.5285 | 1.5285 | 0.0 | 89.95 Neigh | 0.050581 | 0.050581 | 0.050581 | 0.0 | 2.98 Comm | 0.031761 | 0.031761 | 0.031761 | 0.0 | 1.87 Output | 0.00011873 | 0.00011873 | 0.00011873 | 0.0 | 0.01 Modify | 0.00089502 | 0.00089502 | 0.00089502 | 0.0 | 0.05 Other | | 0.0874 | | | 5.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5886 ave 5886 max 5886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35746 ave 35746 max 35746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35746 Ave neighs/atom = 308.155 Neighbor list builds = 44 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 : 383788 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 383788 -343.54356 -343.54356 54.765923 -78.056189 11.41156 230.9424 -343.54356 0 383800 -343.54379 -343.54379 -10.148032 -17.868719 -56.574927 43.99955 -343.54379 0 383900 -343.54385 -343.54385 -0.43860511 -8.6751161 -4.5246565 11.883957 -343.54385 0 384000 -343.54386 -343.54386 -2.008353 -1.5284333 -4.8566648 0.36003899 -343.54386 0 384100 -343.54386 -343.54386 1.0935524 0.81744764 0.96839993 1.4948097 -343.54386 0 384200 -343.54386 -343.54386 0.17277876 0.041266411 0.25133649 0.22573338 -343.54386 0 384300 -343.54386 -343.54386 -0.006979424 -0.0848457 -0.037094873 0.1010023 -343.54386 0 384400 -343.54386 -343.54386 0.080237543 0.14663055 0.070625458 0.023456619 -343.54386 0 384500 -343.54386 -343.54386 0.012882275 0.058624385 -0.02342109 0.0034435279 -343.54386 0 384600 -343.54386 -343.54386 0.0043692031 0.0026571926 0.0050271112 0.0054233056 -343.54386 0 384700 -343.54386 -343.54386 0.0027697771 0.0041991692 0.0016520484 0.0024581138 -343.54386 0 384800 -343.54386 -343.54386 0.0015372775 0.0017453458 0.0014365632 0.0014299234 -343.54386 0 384900 -343.54386 -343.54386 8.7532601e-07 0.00012012105 -0.00012168164 4.1865617e-06 -343.54386 0 385000 -343.54386 -343.54386 2.389628e-08 -2.6273166e-08 1.3619806e-07 -3.8236055e-08 -343.54386 0 385038 -343.54386 -343.54386 -1.6933863e-09 9.9153402e-10 -4.4671474e-10 -5.6249781e-09 -343.54386 0 Loop time of 4.42278 on 1 procs for 1250 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.543559226 -343.543857185 -343.543857185 Force two-norm initial, final = 0.310237 1.01608e-11 Force max component initial, final = 0.283994 6.91703e-12 Final line search alpha, max atom move = 1 6.91703e-12 Iterations, force evaluations = 1250 2500 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.0689 | 4.0689 | 4.0689 | 0.0 | 92.00 Neigh | 0.041335 | 0.041335 | 0.041335 | 0.0 | 0.93 Comm | 0.077909 | 0.077909 | 0.077909 | 0.0 | 1.76 Output | 0.00042391 | 0.00042391 | 0.00042391 | 0.0 | 0.01 Modify | 0.0023854 | 0.0023854 | 0.0023854 | 0.0 | 0.05 Other | | 0.2319 | | | 5.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5877 ave 5877 max 5877 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35738 ave 35738 max 35738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35738 Ave neighs/atom = 308.086 Neighbor list builds = 36 Dangerous builds = 22 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 385038 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 385038 -343.53938 -343.53938 5.7428659 -8.4090568 -4.7440079 30.381662 -343.53938 0 385100 -343.53941 -343.53941 4.0122742 2.4543558 3.0006352 6.5818316 -343.53941 0 385200 -343.53941 -343.53941 -0.26007705 0.57862213 -0.53558705 -0.82326622 -343.53941 0 385300 -343.53941 -343.53941 -0.13984571 -0.23360145 -0.31841288 0.13247722 -343.53941 0 385400 -343.53941 -343.53941 -0.16988058 -0.13212057 -0.24613003 -0.13139113 -343.53941 0 385500 -343.53941 -343.53941 0.107023 0.10053055 0.12211323 0.098425237 -343.53941 0 385600 -343.53941 -343.53941 0.0035508647 0.034073892 -0.0013042167 -0.022117081 -343.53941 0 385700 -343.53941 -343.53941 0.0050438238 0.00098730158 -0.011490952 0.025635122 -343.53941 0 385800 -343.53941 -343.53941 0.0027301244 0.013504855 -0.002666973 -0.0026475092 -343.53941 0 385900 -343.53941 -343.53941 -1.5978472e-06 -2.4381158e-05 2.5907084e-05 -6.3194672e-06 -343.53941 0 386000 -343.53941 -343.53941 9.7348279e-08 2.3189077e-07 3.8314899e-07 -3.2299493e-07 -343.53941 0 386023 -343.53941 -343.53941 -1.9591242e-07 -2.0387514e-07 -8.6966272e-08 -2.9689584e-07 -343.53941 0 Loop time of 3.46345 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 = -343.539384898 -343.53940791 -343.53940791 Force two-norm initial, final = 0.0448239 4.56405e-10 Force max component initial, final = 0.0373636 3.65123e-10 Final line search alpha, max atom move = 1 3.65123e-10 Iterations, force evaluations = 985 1970 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.2096 | 3.2096 | 3.2096 | 0.0 | 92.67 Neigh | 0.0092092 | 0.0092092 | 0.0092092 | 0.0 | 0.27 Comm | 0.059992 | 0.059992 | 0.059992 | 0.0 | 1.73 Output | 0.000314 | 0.000314 | 0.000314 | 0.0 | 0.01 Modify | 0.0018706 | 0.0018706 | 0.0018706 | 0.0 | 0.05 Other | | 0.1825 | | | 5.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5877 ave 5877 max 5877 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35726 ave 35726 max 35726 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35726 Ave neighs/atom = 307.983 Neighbor list builds = 8 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 386023 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 386023 -343.55958 -343.55958 -44.576045 51.602132 -14.202608 -171.12766 -343.55958 0 386100 -343.55973 -343.55973 -9.4939616 -6.0448014 -20.297366 -2.1397173 -343.55973 0 386200 -343.55973 -343.55973 -1.8756439 -1.7199977 0.34315701 -4.2500909 -343.55973 0 386300 -343.55973 -343.55973 -0.48958065 -0.66337232 0.33277319 -1.1381428 -343.55973 0 386400 -343.55973 -343.55973 -0.5471855 -2.1275363 0.82433434 -0.33835451 -343.55973 0 386500 -343.55973 -343.55973 -0.014525415 -0.013240688 0.36027535 -0.3906109 -343.55973 0 386600 -343.55973 -343.55973 -0.018401162 -0.019948773 0.095488962 -0.13074368 -343.55973 0 386700 -343.55973 -343.55973 -0.040925807 -0.055809367 0.0030585828 -0.070026637 -343.55973 0 386800 -343.55973 -343.55973 0.02709932 0.021149691 0.034470104 0.025678166 -343.55973 0 386893 -343.55973 -343.55973 -6.4546977e-07 -5.2906407e-06 2.5457808e-06 8.0845059e-07 -343.55973 0 Loop time of 3.16915 on 1 procs for 870 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.559578737 -343.559732583 -343.559732583 Force two-norm initial, final = 0.227338 9.79328e-09 Force max component initial, final = 0.210456 6.50598e-09 Final line search alpha, max atom move = 1 6.50598e-09 Iterations, force evaluations = 870 1740 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.8356 | 2.8356 | 2.8356 | 0.0 | 89.48 Neigh | 0.11019 | 0.11019 | 0.11019 | 0.0 | 3.48 Comm | 0.059834 | 0.059834 | 0.059834 | 0.0 | 1.89 Output | 0.00024796 | 0.00024796 | 0.00024796 | 0.0 | 0.01 Modify | 0.0016427 | 0.0016427 | 0.0016427 | 0.0 | 0.05 Other | | 0.1616 | | | 5.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5877 ave 5877 max 5877 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35722 ave 35722 max 35722 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35722 Ave neighs/atom = 307.948 Neighbor list builds = 96 Dangerous builds = 52 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 386893 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 386893 -343.604 -343.604 -81.118689 114.72836 -14.630824 -343.4536 -343.604 0 386900 -343.60444 -343.60444 18.863802 2.373701 -0.1151217 54.332828 -343.60444 0 387000 -343.60464 -343.60464 1.2651581 -0.22228131 1.6106734 2.4070822 -343.60464 0 387100 -343.60465 -343.60465 0.85493753 0.46027439 0.77894297 1.3255952 -343.60465 0 387200 -343.60465 -343.60465 -0.90052102 -1.0203021 -0.25484482 -1.4264162 -343.60465 0 387300 -343.60465 -343.60465 -0.027485074 -0.052897982 -0.024656414 -0.004900827 -343.60465 0 387400 -343.60465 -343.60465 -0.016474504 -0.047760632 -0.00071459885 -0.00094827971 -343.60465 0 387500 -343.60465 -343.60465 -0.027954541 -0.043567962 -0.033256825 -0.0070388345 -343.60465 0 387563 -343.60465 -343.60465 0.012115741 0.016698883 0.013700232 0.0059481085 -343.60465 0 Loop time of 2.42787 on 1 procs for 670 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.603997575 -343.604647625 -343.604647625 Force two-norm initial, final = 0.460264 4.18841e-05 Force max component initial, final = 0.422361 2.0532e-05 Final line search alpha, max atom move = 1 2.0532e-05 Iterations, force evaluations = 670 1340 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1862 | 2.1862 | 2.1862 | 0.0 | 90.05 Neigh | 0.070938 | 0.070938 | 0.070938 | 0.0 | 2.92 Comm | 0.044969 | 0.044969 | 0.044969 | 0.0 | 1.85 Output | 0.0002017 | 0.0002017 | 0.0002017 | 0.0 | 0.01 Modify | 0.0012553 | 0.0012553 | 0.0012553 | 0.0 | 0.05 Other | | 0.1243 | | | 5.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5869 ave 5869 max 5869 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35730 ave 35730 max 35730 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35730 Ave neighs/atom = 308.017 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 : 387563 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 387563 -343.67166 -343.67166 -118.86296 180.0463 -18.957318 -517.67786 -343.67166 0 387600 -343.67305 -343.67305 15.220537 -37.511323 34.096646 49.076288 -343.67305 0 387700 -343.67315 -343.67315 -11.90317 -10.516902 -16.904649 -8.2879584 -343.67315 0 387800 -343.67315 -343.67315 0.9255522 0.80363472 1.1660437 0.80697816 -343.67315 0 387900 -343.67315 -343.67315 0.0030342175 0.26544116 -0.0098989853 -0.24643953 -343.67315 0 388000 -343.67315 -343.67315 0.041324411 0.12926299 -0.0096811086 0.004391353 -343.67315 0 388100 -343.67315 -343.67315 0.066364373 -0.0032336246 -0.032483156 0.2348099 -343.67315 0 388200 -343.67315 -343.67315 -0.019331158 -0.026335986 0.0058813256 -0.037538814 -343.67315 0 388300 -343.67315 -343.67315 -0.00032566047 -0.0017414955 0.0030304421 -0.0022659281 -343.67315 0 388345 -343.67315 -343.67315 0.0018412538 0.010191885 0.007296859 -0.011964983 -343.67315 0 Loop time of 2.86804 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 = -343.671662933 -343.673148136 -343.673148136 Force two-norm initial, final = 0.696213 2.13782e-05 Force max component initial, final = 0.636543 1.47129e-05 Final line search alpha, max atom move = 1 1.47129e-05 Iterations, force evaluations = 782 1564 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5488 | 2.5488 | 2.5488 | 0.0 | 88.87 Neigh | 0.11673 | 0.11673 | 0.11673 | 0.0 | 4.07 Comm | 0.055234 | 0.055234 | 0.055234 | 0.0 | 1.93 Output | 0.00024295 | 0.00024295 | 0.00024295 | 0.0 | 0.01 Modify | 0.0014842 | 0.0014842 | 0.0014842 | 0.0 | 0.05 Other | | 0.1456 | | | 5.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5879 ave 5879 max 5879 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35739 ave 35739 max 35739 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35739 Ave neighs/atom = 308.095 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 : 388345 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 388345 -343.76153 -343.76153 -145.26941 247.47177 -11.269724 -672.01027 -343.76153 0 388400 -343.76397 -343.76397 -8.8527311 -28.70444 -16.085525 18.231772 -343.76397 0 388500 -343.76408 -343.76408 -0.83519045 -0.53599146 -0.59655687 -1.373023 -343.76408 0 388600 -343.76408 -343.76408 -0.081986571 1.470856 -0.21230492 -1.5045108 -343.76408 0 388700 -343.76408 -343.76408 -0.73411491 -0.51290761 -1.2853199 -0.40411726 -343.76408 0 388800 -343.76408 -343.76408 0.15785424 0.29898328 0.15679063 0.01778882 -343.76408 0 388900 -343.76408 -343.76408 -0.044955977 0.028192281 -0.038254985 -0.12480523 -343.76408 0 389000 -343.76408 -343.76408 -0.036355179 -0.015084052 0.0097983085 -0.10377979 -343.76408 0 389100 -343.76408 -343.76408 0.0026040943 0.000337224 0.00027138434 0.0072036746 -343.76408 0 389200 -343.76408 -343.76408 1.8221864e-06 1.5140262e-05 -1.2364267e-05 2.6905642e-06 -343.76408 0 389300 -343.76408 -343.76408 -1.3916268e-10 -3.1015301e-09 5.1826367e-09 -2.4985946e-09 -343.76408 0 389400 -343.76408 -343.76408 -1.0322072e-08 -9.430794e-09 -9.2488341e-09 -1.2286586e-08 -343.76408 0 389435 -343.76408 -343.76408 -4.0643012e-11 -1.4360173e-09 1.327833e-09 -1.3744662e-11 -343.76408 0 Loop time of 3.89088 on 1 procs for 1090 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.761526267 -343.764081437 -343.764081437 Force two-norm initial, final = 0.909171 3.20494e-12 Force max component initial, final = 0.826179 1.76488e-12 Final line search alpha, max atom move = 1 1.76488e-12 Iterations, force evaluations = 1090 2180 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.5505 | 3.5505 | 3.5505 | 0.0 | 91.25 Neigh | 0.066314 | 0.066314 | 0.066314 | 0.0 | 1.70 Comm | 0.069917 | 0.069917 | 0.069917 | 0.0 | 1.80 Output | 0.00035238 | 0.00035238 | 0.00035238 | 0.0 | 0.01 Modify | 0.0020425 | 0.0020425 | 0.0020425 | 0.0 | 0.05 Other | | 0.2018 | | | 5.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5872 ave 5872 max 5872 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35756 ave 35756 max 35756 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35756 Ave neighs/atom = 308.241 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 : 389435 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 389435 -343.87167 -343.87167 -178.00255 292.03436 -14.569347 -811.47265 -343.87167 0 389500 -343.87536 -343.87536 0.13470957 -4.9900994 1.471042 3.923186 -343.87536 0 389600 -343.87548 -343.87548 1.8131863 0.0049769324 1.6854338 3.7491481 -343.87548 0 389700 -343.87548 -343.87548 -0.36312686 2.0910778 0.76007388 -3.9405322 -343.87548 0 389800 -343.87548 -343.87548 0.071553859 0.43200218 0.050378132 -0.26771873 -343.87548 0 389900 -343.87548 -343.87548 0.077362685 0.016175654 0.027390352 0.18852205 -343.87548 0 390000 -343.87548 -343.87548 0.070170614 0.095237493 0.13447774 -0.019203391 -343.87548 0 390100 -343.87548 -343.87548 0.080467763 0.081654416 0.013752634 0.14599624 -343.87548 0 390200 -343.87548 -343.87548 -0.049077455 -0.2503583 -0.0020710536 0.10519698 -343.87548 0 390290 -343.87548 -343.87548 0.0022540196 0.0076772318 -0.003674018 0.0027588451 -343.87548 0 Loop time of 3.14707 on 1 procs for 855 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.87167381 -343.875481336 -343.875481336 Force two-norm initial, final = 1.09522 1.10602e-05 Force max component initial, final = 0.997435 9.43276e-06 Final line search alpha, max atom move = 1 9.43276e-06 Iterations, force evaluations = 855 1710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.7831 | 2.7831 | 2.7831 | 0.0 | 88.43 Neigh | 0.14138 | 0.14138 | 0.14138 | 0.0 | 4.49 Comm | 0.0613 | 0.0613 | 0.0613 | 0.0 | 1.95 Output | 0.00027037 | 0.00027037 | 0.00027037 | 0.0 | 0.01 Modify | 0.0016358 | 0.0016358 | 0.0016358 | 0.0 | 0.05 Other | | 0.1594 | | | 5.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5881 ave 5881 max 5881 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35760 ave 35760 max 35760 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35760 Ave neighs/atom = 308.276 Neighbor list builds = 124 Dangerous builds = 71 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 390290 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 390290 -343.99931 -343.99931 -213.47166 311.71083 -23.377832 -928.74798 -343.99931 0 390300 -344.00312 -344.00312 224.7887 582.26326 -151.34434 243.44718 -344.00312 0 390400 -344.00434 -344.00434 -4.7989103 -0.90243682 -7.561969 -5.9323251 -344.00434 0 390500 -344.00437 -344.00437 -0.71988531 0.54296738 -1.3915094 -1.3111139 -344.00437 0 390600 -344.00437 -344.00437 -0.16175062 -0.14553369 -0.30601016 -0.033708011 -344.00437 0 390700 -344.00437 -344.00437 -0.056366865 -0.012833295 -0.014573863 -0.14169344 -344.00437 0 390800 -344.00437 -344.00437 -0.0097902585 -0.043699017 -0.017735756 0.032063998 -344.00437 0 390900 -344.00437 -344.00437 0.0027393637 0.0044373671 0.0028201317 0.00096059231 -344.00437 0 391000 -344.00437 -344.00437 -1.1167884e-06 0.00025009226 0.0010271088 -0.0012805515 -344.00437 0 391100 -344.00437 -344.00437 3.0697992e-08 4.4800394e-08 -3.2603023e-09 5.0553885e-08 -344.00437 0 391176 -344.00437 -344.00437 -2.418593e-09 -4.2392972e-09 -8.4392466e-10 -2.1725572e-09 -344.00437 0 Loop time of 3.2058 on 1 procs for 886 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.999305118 -344.004367137 -344.004367137 Force two-norm initial, final = 1.24482 7.61276e-12 Force max component initial, final = 1.14131 5.20705e-12 Final line search alpha, max atom move = 1 5.20705e-12 Iterations, force evaluations = 886 1772 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.8857 | 2.8857 | 2.8857 | 0.0 | 90.01 Neigh | 0.09367 | 0.09367 | 0.09367 | 0.0 | 2.92 Comm | 0.05973 | 0.05973 | 0.05973 | 0.0 | 1.86 Output | 0.00028968 | 0.00028968 | 0.00028968 | 0.0 | 0.01 Modify | 0.0017028 | 0.0017028 | 0.0017028 | 0.0 | 0.05 Other | | 0.1648 | | | 5.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5881 ave 5881 max 5881 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35783 ave 35783 max 35783 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35783 Ave neighs/atom = 308.474 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 : 391176 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 391176 -344.14005 -344.14005 -227.74361 326.71759 -18.287483 -991.66093 -344.14005 0 391200 -344.1453 -344.1453 26.260065 -23.25745 32.252328 69.785318 -344.1453 0 391300 -344.14602 -344.14602 5.9324141 18.510908 -24.879742 24.166076 -344.14602 0 391400 -344.14606 -344.14606 0.059252117 -1.0882125 -1.8201334 3.0861023 -344.14606 0 391500 -344.14606 -344.14606 -0.63527158 -0.25642775 -0.67212787 -0.97725911 -344.14606 0 391600 -344.14606 -344.14606 0.82998498 0.96286247 0.67019883 0.85689365 -344.14606 0 391700 -344.14606 -344.14606 -0.002093035 -0.065333681 0.030031879 0.029022697 -344.14606 0 391800 -344.14606 -344.14606 -0.021031639 -0.065124556 -0.02333734 0.025366979 -344.14606 0 391897 -344.14606 -344.14606 0.0014975756 0.0011752102 0.0017345452 0.0015829715 -344.14606 0 Loop time of 2.72518 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 = -344.140053104 -344.146058686 -344.146058686 Force two-norm initial, final = 1.32808 1.88937e-05 Force max component initial, final = 1.21827 5.52788e-06 Final line search alpha, max atom move = 1 5.52788e-06 Iterations, force evaluations = 721 1442 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3486 | 2.3486 | 2.3486 | 0.0 | 86.18 Neigh | 0.18438 | 0.18438 | 0.18438 | 0.0 | 6.77 Comm | 0.056082 | 0.056082 | 0.056082 | 0.0 | 2.06 Output | 0.00023532 | 0.00023532 | 0.00023532 | 0.0 | 0.01 Modify | 0.0013828 | 0.0013828 | 0.0013828 | 0.0 | 0.05 Other | | 0.1345 | | | 4.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5881 ave 5881 max 5881 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35795 ave 35795 max 35795 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35795 Ave neighs/atom = 308.578 Neighbor list builds = 162 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 : 391897 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 391897 -344.28782 -344.28782 -238.11144 318.33931 -7.1948961 -1025.4787 -344.28782 0 391900 -344.28951 -344.28951 -401.01251 -1420.8745 464.24727 -246.41034 -344.28951 0 392000 -344.2943 -344.2943 45.706543 60.25653 21.931289 54.931811 -344.2943 0 392100 -344.29436 -344.29436 3.2961839 5.9138228 3.5526828 0.42204628 -344.29436 0 392200 -344.29436 -344.29436 -0.24683517 1.1583627 0.77155304 -2.6704213 -344.29436 0 392300 -344.29436 -344.29436 1.8745449 0.49330465 1.2736961 3.8566341 -344.29436 0 392400 -344.29436 -344.29436 -0.036720732 -0.049982386 -0.046585189 -0.013594622 -344.29436 0 392500 -344.29436 -344.29436 -0.0049963421 0.003250225 0.009199989 -0.02743924 -344.29436 0 392600 -344.29436 -344.29436 -7.582843e-06 -6.1733407e-05 2.6141019e-05 1.284386e-05 -344.29436 0 392700 -344.29436 -344.29436 1.1264086e-07 9.3059448e-08 1.1712983e-07 1.277333e-07 -344.29436 0 392734 -344.29436 -344.29436 1.0579289e-08 -3.2830091e-09 2.6962951e-08 8.0579248e-09 -344.29436 0 Loop time of 3.04808 on 1 procs for 837 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -344.287821787 -344.294356662 -344.294356662 Force two-norm initial, final = 1.3662 7.55903e-11 Force max component initial, final = 1.25944 3.31075e-11 Final line search alpha, max atom move = 1 3.31075e-11 Iterations, force evaluations = 837 1674 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.7234 | 2.7234 | 2.7234 | 0.0 | 89.35 Neigh | 0.10893 | 0.10893 | 0.10893 | 0.0 | 3.57 Comm | 0.057914 | 0.057914 | 0.057914 | 0.0 | 1.90 Output | 0.00030184 | 0.00030184 | 0.00030184 | 0.0 | 0.01 Modify | 0.0015745 | 0.0015745 | 0.0015745 | 0.0 | 0.05 Other | | 0.1559 | | | 5.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5881 ave 5881 max 5881 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35810 ave 35810 max 35810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35810 Ave neighs/atom = 308.707 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 : 392734 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 392734 -344.43441 -344.43441 -230.53109 287.93051 13.780738 -993.30451 -344.43441 0 392800 -344.44039 -344.44039 -48.730195 9.5282865 -73.393973 -82.3249 -344.44039 0 392900 -344.44076 -344.44076 -8.3691108 30.359415 -39.495682 -15.971065 -344.44076 0 393000 -344.44078 -344.44078 -0.053530938 0.33060919 -0.90618003 0.41497802 -344.44078 0 393100 -344.44078 -344.44078 -0.54703141 -1.0706639 -0.3019026 -0.26852771 -344.44078 0 393200 -344.44078 -344.44078 -0.25784748 -0.1812369 -0.309686 -0.28261954 -344.44078 0 393300 -344.44078 -344.44078 0.024658969 0.17555497 0.17332744 -0.27490551 -344.44078 0 393400 -344.44078 -344.44078 -0.13602952 -0.15258094 -0.18032002 -0.075187595 -344.44078 0 393500 -344.44078 -344.44078 -0.0064409702 0.0046388611 -0.015898135 -0.0080636373 -344.44078 0 393600 -344.44078 -344.44078 -6.383408e-05 -4.6060935e-05 -3.9435272e-06 -0.00014149778 -344.44078 0 393629 -344.44078 -344.44078 1.2205183e-06 4.2985122e-06 -2.1993759e-06 1.5624186e-06 -344.44078 0 Loop time of 3.27226 on 1 procs for 895 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -344.434409669 -344.440782025 -344.440782025 Force two-norm initial, final = 1.31749 1.76421e-08 Force max component initial, final = 1.21956 5.27488e-09 Final line search alpha, max atom move = 1 5.27488e-09 Iterations, force evaluations = 895 1790 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.9107 | 2.9107 | 2.9107 | 0.0 | 88.95 Neigh | 0.12994 | 0.12994 | 0.12994 | 0.0 | 3.97 Comm | 0.063155 | 0.063155 | 0.063155 | 0.0 | 1.93 Output | 0.00027871 | 0.00027871 | 0.00027871 | 0.0 | 0.01 Modify | 0.001703 | 0.001703 | 0.001703 | 0.0 | 0.05 Other | | 0.1665 | | | 5.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5881 ave 5881 max 5881 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35822 ave 35822 max 35822 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35822 Ave neighs/atom = 308.81 Neighbor list builds = 114 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 : 393629 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 393629 -344.56998 -344.56998 -216.40163 229.50655 36.164251 -914.87568 -344.56998 0 393700 -344.57514 -344.57514 1.7730588 -12.420072 22.144434 -4.4051853 -344.57514 0 393800 -344.57536 -344.57536 3.7110841 -8.3968556 3.5979334 15.932174 -344.57536 0 393900 -344.57537 -344.57537 0.70111818 -0.34079306 -0.3244036 2.7685512 -344.57537 0 394000 -344.57537 -344.57537 0.12240357 0.11017915 -0.019162952 0.2761945 -344.57537 0 394100 -344.57537 -344.57537 0.18624204 0.10106012 0.41184732 0.045818679 -344.57537 0 394200 -344.57537 -344.57537 -0.0042480617 -0.0059460181 -0.0072845178 0.00048635067 -344.57537 0 394253 -344.57537 -344.57537 1.5624614e-05 1.4291572e-05 2.5332019e-05 7.25025e-06 -344.57537 0 Loop time of 2.44692 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 = -344.56998442 -344.575368129 -344.575368129 Force two-norm initial, final = 1.20273 3.70106e-08 Force max component initial, final = 1.12295 3.10869e-08 Final line search alpha, max atom move = 1 3.10869e-08 Iterations, force evaluations = 624 1248 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0288 | 2.0288 | 2.0288 | 0.0 | 82.91 Neigh | 0.24528 | 0.24528 | 0.24528 | 0.0 | 10.02 Comm | 0.054451 | 0.054451 | 0.054451 | 0.0 | 2.23 Output | 0.00019598 | 0.00019598 | 0.00019598 | 0.0 | 0.01 Modify | 0.001204 | 0.001204 | 0.001204 | 0.0 | 0.05 Other | | 0.117 | | | 4.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5881 ave 5881 max 5881 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35834 ave 35834 max 35834 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35834 Ave neighs/atom = 308.914 Neighbor list builds = 216 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 : 394253 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 394253 -344.68371 -344.68371 -180.12068 140.01625 75.538516 -755.91682 -344.68371 0 394300 -344.68729 -344.68729 -22.900821 1.7240445 -73.903273 3.4767638 -344.68729 0 394400 -344.68748 -344.68748 0.5711993 0.67408302 -0.26193393 1.3014488 -344.68748 0 394500 -344.68748 -344.68748 -2.0865314 -1.6223502 -1.821258 -2.8159861 -344.68748 0 394600 -344.68748 -344.68748 0.93802418 0.92852627 0.77707076 1.1084755 -344.68748 0 394700 -344.68748 -344.68748 -0.037210455 0.024728477 0.068458931 -0.20481877 -344.68748 0 394800 -344.68748 -344.68748 -0.066902268 -0.14137333 -0.13677206 0.07743858 -344.68748 0 394900 -344.68748 -344.68748 0.23804593 0.078503566 -0.058540653 0.69417489 -344.68748 0 395000 -344.68748 -344.68748 0.065556726 0.084030861 0.020660906 0.091978412 -344.68748 0 395100 -344.68748 -344.68748 -0.00018054525 0.0049139715 -0.0063667309 0.00091112362 -344.68748 0 395200 -344.68748 -344.68748 -5.2598615e-05 -0.00050789459 1.852392e-05 0.00033157483 -344.68748 0 395300 -344.68748 -344.68748 -1.8731243e-06 -2.9659295e-06 -9.1198394e-07 -1.7414596e-06 -344.68748 0 395400 -344.68748 -344.68748 1.3215096e-08 3.695518e-08 -5.9109166e-08 6.1799274e-08 -344.68748 0 395487 -344.68748 -344.68748 -1.1431527e-07 -1.1446885e-07 -1.2742589e-07 -1.0105108e-07 -344.68748 0 Loop time of 4.42135 on 1 procs for 1234 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -344.683712744 -344.687480007 -344.687480007 Force two-norm initial, final = 0.985508 2.45226e-10 Force max component initial, final = 0.927602 1.56335e-10 Final line search alpha, max atom move = 1 1.56335e-10 Iterations, force evaluations = 1234 2468 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.0138 | 4.0138 | 4.0138 | 0.0 | 90.78 Neigh | 0.095072 | 0.095072 | 0.095072 | 0.0 | 2.15 Comm | 0.080745 | 0.080745 | 0.080745 | 0.0 | 1.83 Output | 0.00038123 | 0.00038123 | 0.00038123 | 0.0 | 0.01 Modify | 0.0023263 | 0.0023263 | 0.0023263 | 0.0 | 0.05 Other | | 0.229 | | | 5.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5879 ave 5879 max 5879 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35842 ave 35842 max 35842 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35842 Ave neighs/atom = 308.983 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 : 395487 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 395487 -344.76527 -344.76527 -133.15162 29.594402 109.93513 -538.98438 -344.76527 0 395500 -344.76671 -344.76671 55.094928 120.25847 4.1522876 40.874027 -344.76671 0 395600 -344.76716 -344.76716 12.702073 13.576396 15.094493 9.4353304 -344.76716 0 395700 -344.76719 -344.76719 3.9146748 12.685328 3.8838356 -4.8251389 -344.76719 0 395800 -344.76719 -344.76719 -2.8316227 -1.7430112 -0.74947021 -6.0023868 -344.76719 0 395900 -344.76719 -344.76719 0.4715371 0.343527 0.53916825 0.53191604 -344.76719 0 396000 -344.76719 -344.76719 0.033278722 0.11802718 0.054242126 -0.072433145 -344.76719 0 396100 -344.76719 -344.76719 -0.2914744 -0.25353507 -0.18471113 -0.436177 -344.76719 0 396200 -344.76719 -344.76719 0.022109122 0.1709892 -0.056665638 -0.047996195 -344.76719 0 396300 -344.76719 -344.76719 -0.0026919351 0.0027283055 -0.0049733416 -0.0058307691 -344.76719 0 396309 -344.76719 -344.76719 7.0537861e-05 -0.00038506089 0.00018422233 0.00041245214 -344.76719 0 Loop time of 2.99441 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 = -344.765268345 -344.767190963 -344.767190963 Force two-norm initial, final = 0.703063 8.58191e-07 Force max component initial, final = 0.661261 5.06079e-07 Final line search alpha, max atom move = 1 5.06079e-07 Iterations, force evaluations = 822 1644 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.6743 | 2.6743 | 2.6743 | 0.0 | 89.31 Neigh | 0.10853 | 0.10853 | 0.10853 | 0.0 | 3.62 Comm | 0.056841 | 0.056841 | 0.056841 | 0.0 | 1.90 Output | 0.00027013 | 0.00027013 | 0.00027013 | 0.0 | 0.01 Modify | 0.0015595 | 0.0015595 | 0.0015595 | 0.0 | 0.05 Other | | 0.1529 | | | 5.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5878 ave 5878 max 5878 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35850 ave 35850 max 35850 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35850 Ave neighs/atom = 309.052 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 : 396309 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 396309 -344.80683 -344.80683 -61.581815 -74.211728 154.37258 -264.9063 -344.80683 0 396400 -344.80733 -344.80733 -3.5249709 -9.0277354 7.9861475 -9.5333249 -344.80733 0 396500 -344.80734 -344.80734 -3.6653132 -5.4039723 -4.4131761 -1.1787913 -344.80734 0 396600 -344.80734 -344.80734 3.0946577 2.5799063 1.9558637 4.7482031 -344.80734 0 396700 -344.80734 -344.80734 -0.10258882 0.37638528 -0.68724759 0.0030958549 -344.80734 0 396800 -344.80734 -344.80734 -0.014428436 -0.0081585064 -0.015588189 -0.019538613 -344.80734 0 396900 -344.80734 -344.80734 9.5862847e-05 0.0052803043 -0.0062166837 0.0012239679 -344.80734 0 397000 -344.80734 -344.80734 0.0035991364 0.00061989348 0.0070018473 0.0031756684 -344.80734 0 397100 -344.80734 -344.80734 -2.0666004e-06 3.1620774e-05 1.092097e-05 -4.8741546e-05 -344.80734 0 397200 -344.80734 -344.80734 -5.7133483e-09 -2.9958937e-08 1.67e-08 -3.8811085e-09 -344.80734 0 397208 -344.80734 -344.80734 -7.5641815e-10 -7.0097343e-09 1.7602392e-08 -1.2861913e-08 -344.80734 0 Loop time of 3.21235 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 = -344.806825598 -344.807339128 -344.807339128 Force two-norm initial, final = 0.399837 3.02347e-11 Force max component initial, final = 0.324958 2.15892e-11 Final line search alpha, max atom move = 1 2.15892e-11 Iterations, force evaluations = 899 1798 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.9236 | 2.9236 | 2.9236 | 0.0 | 91.01 Neigh | 0.061068 | 0.061068 | 0.061068 | 0.0 | 1.90 Comm | 0.058502 | 0.058502 | 0.058502 | 0.0 | 1.82 Output | 0.00030994 | 0.00030994 | 0.00030994 | 0.0 | 0.01 Modify | 0.00176 | 0.00176 | 0.00176 | 0.0 | 0.05 Other | | 0.1671 | | | 5.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5886 ave 5886 max 5886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35878 ave 35878 max 35878 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35878 Ave neighs/atom = 309.293 Neighbor list builds = 54 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 397208 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 397208 -344.80585 -344.80585 -0.64688794 -200.1723 188.87441 9.3572246 -344.80585 0 397300 -344.80592 -344.80592 1.9153962 1.3895706 2.2993541 2.0572639 -344.80592 0 397400 -344.80592 -344.80592 -1.330445 -2.3076936 -2.0819077 0.39826614 -344.80592 0 397500 -344.80592 -344.80592 -0.05778601 -0.026016545 0.10773959 -0.25508108 -344.80592 0 397600 -344.80592 -344.80592 0.22915533 0.21565458 0.26855686 0.20325456 -344.80592 0 397700 -344.80592 -344.80592 0.019919544 -0.004950201 0.050245965 0.014462867 -344.80592 0 397800 -344.80592 -344.80592 9.6745944e-05 0.00034070474 0.00032544708 -0.00037591399 -344.80592 0 397836 -344.80592 -344.80592 0.00019453956 0.00039494524 -0.00076781165 0.00095648509 -344.80592 0 Loop time of 2.23107 on 1 procs for 628 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -344.805845132 -344.80591886 -344.80591886 Force two-norm initial, final = 0.338985 1.5924e-06 Force max component initial, final = 0.245533 1.17323e-06 Final line search alpha, max atom move = 1 1.17323e-06 Iterations, force evaluations = 628 1256 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0439 | 2.0439 | 2.0439 | 0.0 | 91.61 Neigh | 0.029367 | 0.029367 | 0.029367 | 0.0 | 1.32 Comm | 0.039891 | 0.039891 | 0.039891 | 0.0 | 1.79 Output | 0.00018597 | 0.00018597 | 0.00018597 | 0.0 | 0.01 Modify | 0.0011826 | 0.0011826 | 0.0011826 | 0.0 | 0.05 Other | | 0.1166 | | | 5.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5886 ave 5886 max 5886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35878 ave 35878 max 35878 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35878 Ave neighs/atom = 309.293 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 : 397836 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 397836 -344.76615 -344.76615 68.188505 -296.07672 217.02932 283.61291 -344.76615 0 397900 -344.76672 -344.76672 -29.421684 4.7368416 -57.830205 -35.171687 -344.76672 0 398000 -344.76674 -344.76674 -0.36902432 0.79206596 -0.91693181 -0.9822071 -344.76674 0 398100 -344.76674 -344.76674 0.066837269 0.22174608 1.6233068 -1.6445411 -344.76674 0 398200 -344.76674 -344.76674 -0.31461232 -2.1871402 0.26214006 0.98116322 -344.76674 0 398300 -344.76674 -344.76674 0.16070515 0.15891179 0.068846696 0.25435697 -344.76674 0 398400 -344.76674 -344.76674 -0.00069035984 -0.012641184 0.068079267 -0.057509162 -344.76674 0 398402 -344.76674 -344.76674 0.032899074 0.040335678 -0.002332976 0.06069452 -344.76674 0 Loop time of 2.05739 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 = -344.76614764 -344.766737564 -344.766737564 Force two-norm initial, final = 0.578145 0.000106465 Force max component initial, final = 0.36317 7.44438e-05 Final line search alpha, max atom move = 1 7.44438e-05 Iterations, force evaluations = 566 1132 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8437 | 1.8437 | 1.8437 | 0.0 | 89.61 Neigh | 0.068233 | 0.068233 | 0.068233 | 0.0 | 3.32 Comm | 0.038871 | 0.038871 | 0.038871 | 0.0 | 1.89 Output | 0.00018024 | 0.00018024 | 0.00018024 | 0.0 | 0.01 Modify | 0.0010905 | 0.0010905 | 0.0010905 | 0.0 | 0.05 Other | | 0.1053 | | | 5.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5886 ave 5886 max 5886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35882 ave 35882 max 35882 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35882 Ave neighs/atom = 309.328 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 : 398402 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 398402 -344.69609 -344.69609 112.76425 -378.51613 231.32452 485.48437 -344.69609 0 398500 -344.69765 -344.69765 -5.3724255 8.3770369 -13.204833 -11.28948 -344.69765 0 398600 -344.69767 -344.69767 -0.55226396 0.022087577 -0.18339569 -1.4954838 -344.69767 0 398700 -344.69767 -344.69767 0.12624822 -0.2664918 -0.14784744 0.79308389 -344.69767 0 398800 -344.69767 -344.69767 -0.88600302 -1.7310841 -1.5704403 0.64351537 -344.69767 0 398899 -344.69767 -344.69767 -0.01255233 -0.021453975 -0.03071723 0.014514215 -344.69767 0 Loop time of 1.87785 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 = -344.696089014 -344.697671703 -344.697671703 Force two-norm initial, final = 0.825596 6.4969e-05 Force max component initial, final = 0.595541 3.76786e-05 Final line search alpha, max atom move = 1 3.76786e-05 Iterations, force evaluations = 497 994 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6181 | 1.6181 | 1.6181 | 0.0 | 86.17 Neigh | 0.12696 | 0.12696 | 0.12696 | 0.0 | 6.76 Comm | 0.038664 | 0.038664 | 0.038664 | 0.0 | 2.06 Output | 0.0001471 | 0.0001471 | 0.0001471 | 0.0 | 0.01 Modify | 0.00098085 | 0.00098085 | 0.00098085 | 0.0 | 0.05 Other | | 0.09303 | | | 4.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5886 ave 5886 max 5886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35878 ave 35878 max 35878 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35878 Ave neighs/atom = 309.293 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 : 398899 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 398899 -344.62757 -344.62757 116.26867 3.0937964 -134.84893 480.56114 -344.62757 0 398900 -344.62766 -344.62766 -85.989867 -68.277075 -98.742901 -90.949625 -344.62766 0 399000 -344.62899 -344.62899 1.3847113 -3.021333 5.26681 1.9086568 -344.62899 0 399100 -344.62901 -344.62901 -0.1909341 -0.58161942 -0.29694223 0.30575936 -344.62901 0 399200 -344.62901 -344.62901 -0.53703604 -0.45313727 -0.39755131 -0.76041955 -344.62901 0 399300 -344.62901 -344.62901 0.17354131 0.21764238 0.1415171 0.16146446 -344.62901 0 399400 -344.62901 -344.62901 0.023540402 0.02801699 0.02213148 0.020472735 -344.62901 0 399500 -344.62901 -344.62901 0.02971431 0.047480848 0.056088742 -0.014426661 -344.62901 0 399600 -344.62901 -344.62901 0.033931563 0.043216942 0.022254443 0.036323303 -344.62901 0 399621 -344.62901 -344.62901 0.0016844425 0.097902026 -0.053177876 -0.039670822 -344.62901 0 Loop time of 2.64862 on 1 procs for 722 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -344.627573215 -344.629007703 -344.629007703 Force two-norm initial, final = 0.636281 0.000147464 Force max component initial, final = 0.589575 0.000120126 Final line search alpha, max atom move = 1 0.000120126 Iterations, force evaluations = 722 1444 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3493 | 2.3493 | 2.3493 | 0.0 | 88.70 Neigh | 0.11146 | 0.11146 | 0.11146 | 0.0 | 4.21 Comm | 0.051267 | 0.051267 | 0.051267 | 0.0 | 1.94 Output | 0.00030541 | 0.00030541 | 0.00030541 | 0.0 | 0.01 Modify | 0.0013933 | 0.0013933 | 0.0013933 | 0.0 | 0.05 Other | | 0.1349 | | | 5.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5886 ave 5886 max 5886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35874 ave 35874 max 35874 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35874 Ave neighs/atom = 309.259 Neighbor list builds = 98 Dangerous builds = 59 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 399621 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 399621 -344.52631 -344.52631 164.69292 -412.18379 200.70617 705.55637 -344.52631 0 399700 -344.52936 -344.52936 37.414444 53.303638 53.343084 5.5966103 -344.52936 0 399800 -344.52944 -344.52944 -0.15715615 0.013845583 -0.25652369 -0.22879035 -344.52944 0 399900 -344.52944 -344.52944 0.16551192 0.20077186 0.56840787 -0.27264396 -344.52944 0 400000 -344.52944 -344.52944 -0.040120305 0.057991906 -0.065862665 -0.11249016 -344.52944 0 400071 -344.52944 -344.52944 -0.00012463487 1.9159276e-05 -0.0067846723 0.0063916085 -344.52944 0 Loop time of 1.67539 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 = -344.526305921 -344.529442255 -344.529442255 Force two-norm initial, final = 1.06347 1.55115e-05 Force max component initial, final = 0.865717 8.32491e-06 Final line search alpha, max atom move = 1 8.32491e-06 Iterations, force evaluations = 450 900 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4644 | 1.4644 | 1.4644 | 0.0 | 87.41 Neigh | 0.092767 | 0.092767 | 0.092767 | 0.0 | 5.54 Comm | 0.033513 | 0.033513 | 0.033513 | 0.0 | 2.00 Output | 0.00013924 | 0.00013924 | 0.00013924 | 0.0 | 0.01 Modify | 0.00085831 | 0.00085831 | 0.00085831 | 0.0 | 0.05 Other | | 0.0837 | | | 5.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5886 ave 5886 max 5886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35838 ave 35838 max 35838 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35838 Ave neighs/atom = 308.948 Neighbor list builds = 82 Dangerous builds = 51 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 400071 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 400071 -344.42012 -344.42012 185.83534 -407.82596 193.1364 772.19559 -344.42012 0 400100 -344.42339 -344.42339 6.4266163 -3.7159871 -1.6619183 24.657754 -344.42339 0 400200 -344.42367 -344.42367 -1.2172705 0.96754846 -4.6141513 -0.005208637 -344.42367 0 400300 -344.42368 -344.42368 -7.0359371 -7.1717749 -5.2608801 -8.6751561 -344.42368 0 400400 -344.42368 -344.42368 0.49153434 -0.016366416 0.29694011 1.1940293 -344.42368 0 400500 -344.42368 -344.42368 -0.010004007 -0.045550937 -0.049263713 0.064802629 -344.42368 0 400600 -344.42368 -344.42368 -0.032128467 -0.077083298 0.083196145 -0.10249825 -344.42368 0 400700 -344.42368 -344.42368 -0.0047305608 -0.037983306 0.013019138 0.010772486 -344.42368 0 400800 -344.42368 -344.42368 -0.00348947 -0.053626552 -0.035528693 0.078686835 -344.42368 0 400900 -344.42368 -344.42368 -3.5330875e-06 -0.00017586847 0.00015932436 5.9448434e-06 -344.42368 0 400965 -344.42368 -344.42368 3.5143937e-05 4.3026944e-05 3.9011078e-05 2.339379e-05 -344.42368 0 Loop time of 3.22265 on 1 procs for 894 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -344.420119219 -344.423682294 -344.423682294 Force two-norm initial, final = 1.13096 7.70072e-08 Force max component initial, final = 0.947652 5.28288e-08 Final line search alpha, max atom move = 1 5.28288e-08 Iterations, force evaluations = 894 1788 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.9021 | 2.9021 | 2.9021 | 0.0 | 90.05 Neigh | 0.096777 | 0.096777 | 0.096777 | 0.0 | 3.00 Comm | 0.059466 | 0.059466 | 0.059466 | 0.0 | 1.85 Output | 0.00028896 | 0.00028896 | 0.00028896 | 0.0 | 0.01 Modify | 0.0016797 | 0.0016797 | 0.0016797 | 0.0 | 0.05 Other | | 0.1623 | | | 5.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5724 ave 5724 max 5724 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35850 ave 35850 max 35850 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35850 Ave neighs/atom = 309.052 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 : 400965 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 400965 -344.31726 -344.31726 172.04889 -395.1561 169.65855 741.64422 -344.31726 0 401000 -344.32034 -344.32034 -3.8001662 24.704622 -16.414465 -19.690656 -344.32034 0 401100 -344.32057 -344.32057 -2.2739696 1.2496643 -2.3506945 -5.7208787 -344.32057 0 401200 -344.32058 -344.32058 0.2086487 0.66140984 -0.68845109 0.65298736 -344.32058 0 401300 -344.32058 -344.32058 0.421192 0.51529844 0.49215021 0.25612736 -344.32058 0 401400 -344.32058 -344.32058 0.1030215 0.24548538 -0.14331117 0.20689028 -344.32058 0 401500 -344.32058 -344.32058 -0.018267689 0.036644268 -0.045177767 -0.046269566 -344.32058 0 401600 -344.32058 -344.32058 -0.00079070342 -0.0016351825 -0.0005469953 -0.00018993252 -344.32058 0 401700 -344.32058 -344.32058 -2.0783687e-06 -5.5795198e-05 -0.0003127202 0.00036228029 -344.32058 0 401800 -344.32058 -344.32058 -5.5801423e-09 1.4049136e-08 -2.1005888e-08 -9.7836752e-09 -344.32058 0 401833 -344.32058 -344.32058 2.9557857e-08 4.3008137e-08 1.8640647e-09 4.3801369e-08 -344.32058 0 Loop time of 3.18413 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 = -344.317263401 -344.320576378 -344.320576378 Force two-norm initial, final = 1.08521 7.71879e-11 Force max component initial, final = 0.910346 5.37588e-11 Final line search alpha, max atom move = 1 5.37588e-11 Iterations, force evaluations = 868 1736 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.8194 | 2.8194 | 2.8194 | 0.0 | 88.54 Neigh | 0.1445 | 0.1445 | 0.1445 | 0.0 | 4.54 Comm | 0.061027 | 0.061027 | 0.061027 | 0.0 | 1.92 Output | 0.00027466 | 0.00027466 | 0.00027466 | 0.0 | 0.01 Modify | 0.0016375 | 0.0016375 | 0.0016375 | 0.0 | 0.05 Other | | 0.1573 | | | 4.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5716 ave 5716 max 5716 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35823 ave 35823 max 35823 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35823 Ave neighs/atom = 308.819 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 : 401833 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 401833 -344.22482 -344.22482 161.73464 -357.70731 156.20992 686.70133 -344.22482 0 401900 -344.22748 -344.22748 53.515575 125.92486 0.83695632 33.784909 -344.22748 0 402000 -344.22756 -344.22756 -1.0958756 0.49550601 -1.2307126 -2.5524202 -344.22756 0 402100 -344.22756 -344.22756 -0.47064684 1.1985748 -0.090144205 -2.5203711 -344.22756 0 402200 -344.22756 -344.22756 0.073982933 -0.29535474 0.87141264 -0.3541091 -344.22756 0 402300 -344.22756 -344.22756 -0.0065394013 -0.30285087 -0.12941107 0.41264374 -344.22756 0 402400 -344.22756 -344.22756 0.030732762 0.019080689 0.10459592 -0.031478326 -344.22756 0 402500 -344.22756 -344.22756 0.033221136 0.0091559279 0.039391172 0.051116309 -344.22756 0 402600 -344.22756 -344.22756 -0.00094897514 -0.0022633062 0.0018896975 -0.0024733167 -344.22756 0 402700 -344.22756 -344.22756 -2.8745327e-07 -1.3500612e-06 7.6343182e-07 -2.7573043e-07 -344.22756 0 402778 -344.22756 -344.22756 -1.9533428e-08 -6.1631073e-09 -3.9570654e-08 -1.2866524e-08 -344.22756 0 Loop time of 3.4168 on 1 procs for 945 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -344.224818624 -344.22755835 -344.22755835 Force two-norm initial, final = 0.99911 6.76916e-11 Force max component initial, final = 0.843073 4.85851e-11 Final line search alpha, max atom move = 1 4.85851e-11 Iterations, force evaluations = 945 1890 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.0693 | 3.0693 | 3.0693 | 0.0 | 89.83 Neigh | 0.11036 | 0.11036 | 0.11036 | 0.0 | 3.23 Comm | 0.063261 | 0.063261 | 0.063261 | 0.0 | 1.85 Output | 0.0002799 | 0.0002799 | 0.0002799 | 0.0 | 0.01 Modify | 0.0017838 | 0.0017838 | 0.0017838 | 0.0 | 0.05 Other | | 0.1718 | | | 5.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5724 ave 5724 max 5724 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35814 ave 35814 max 35814 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35814 Ave neighs/atom = 308.741 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 : 402778 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 402778 -344.14786 -344.14786 135.49416 -293.30097 117.69772 582.08573 -344.14786 0 402800 -344.14956 -344.14956 5.1936833 -6.8352647 1.8567012 20.559613 -344.14956 0 402900 -344.14977 -344.14977 -3.992604 -2.8810423 -20.902679 11.805909 -344.14977 0 403000 -344.14978 -344.14978 0.39543147 0.81421792 -0.41794807 0.79002457 -344.14978 0 403100 -344.14978 -344.14978 0.2975996 0.091394081 0.20158144 0.59982328 -344.14978 0 403200 -344.14978 -344.14978 0.21220989 0.25364198 0.26289767 0.12009001 -344.14978 0 403300 -344.14978 -344.14978 -0.16502236 -0.24648996 -0.2050078 -0.043569321 -344.14978 0 403400 -344.14978 -344.14978 0.014981079 0.033401187 0.028810998 -0.017268948 -344.14978 0 403500 -344.14978 -344.14978 3.2148487e-06 -1.4154374e-05 -0.00039393083 0.00041772975 -344.14978 0 403600 -344.14978 -344.14978 8.7641819e-08 1.0343935e-07 8.6163292e-08 7.3322814e-08 -344.14978 0 403700 -344.14978 -344.14978 1.3799248e-08 1.6127281e-08 1.1656952e-08 1.3613512e-08 -344.14978 0 403747 -344.14978 -344.14978 -6.980437e-09 -1.6014185e-08 -5.715305e-09 7.8817925e-10 -344.14978 0 Loop time of 3.57563 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 = -344.14785717 -344.149780424 -344.149780424 Force two-norm initial, final = 0.837883 3.03803e-11 Force max component initial, final = 0.71477 1.9671e-11 Final line search alpha, max atom move = 1 1.9671e-11 Iterations, force evaluations = 969 1938 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.1468 | 3.1468 | 3.1468 | 0.0 | 88.01 Neigh | 0.18158 | 0.18158 | 0.18158 | 0.0 | 5.08 Comm | 0.069284 | 0.069284 | 0.069284 | 0.0 | 1.94 Output | 0.00028014 | 0.00028014 | 0.00028014 | 0.0 | 0.01 Modify | 0.0018246 | 0.0018246 | 0.0018246 | 0.0 | 0.05 Other | | 0.1759 | | | 4.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5724 ave 5724 max 5724 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35818 ave 35818 max 35818 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35818 Ave neighs/atom = 308.776 Neighbor list builds = 160 Dangerous builds = 100 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 403747 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 403747 -344.08947 -344.08947 109.76353 -214.2883 90.63183 452.94705 -344.08947 0 403800 -344.09057 -344.09057 -8.122824 -7.4134005 -20.204243 3.2491712 -344.09057 0 403900 -344.09061 -344.09061 -2.4811073 -1.7725577 -4.6397808 -1.0309834 -344.09061 0 404000 -344.09061 -344.09061 0.51670953 0.30017116 0.20637947 1.043578 -344.09061 0 404100 -344.09061 -344.09061 -0.38365227 0.12734276 -0.71848363 -0.55981595 -344.09061 0 404200 -344.09061 -344.09061 -0.10360402 -0.12461093 -0.16570466 -0.020496474 -344.09061 0 404300 -344.09061 -344.09061 0.012916999 0.0068234763 0.015448495 0.016479027 -344.09061 0 404400 -344.09061 -344.09061 0.00091082353 0.0076975249 -7.6741036e-05 -0.0048883132 -344.09061 0 404500 -344.09061 -344.09061 2.4404434e-05 1.8842229e-05 3.0642471e-05 2.3728602e-05 -344.09061 0 404600 -344.09061 -344.09061 -7.4266334e-08 -5.3680587e-08 -1.41728e-07 -2.739042e-08 -344.09061 0 404666 -344.09061 -344.09061 8.0646541e-09 1.2800655e-08 -1.3378135e-08 2.4771443e-08 -344.09061 0 Loop time of 3.28771 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 = -344.089472864 -344.090611041 -344.090611041 Force two-norm initial, final = 0.643936 4.14129e-11 Force max component initial, final = 0.556282 3.0421e-11 Final line search alpha, max atom move = 1 3.0421e-11 Iterations, force evaluations = 919 1838 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.9869 | 2.9869 | 2.9869 | 0.0 | 90.85 Neigh | 0.072723 | 0.072723 | 0.072723 | 0.0 | 2.21 Comm | 0.059244 | 0.059244 | 0.059244 | 0.0 | 1.80 Output | 0.0002768 | 0.0002768 | 0.0002768 | 0.0 | 0.01 Modify | 0.0017331 | 0.0017331 | 0.0017331 | 0.0 | 0.05 Other | | 0.1668 | | | 5.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5732 ave 5732 max 5732 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35802 ave 35802 max 35802 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35802 Ave neighs/atom = 308.638 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 : 404666 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 404666 -344.05191 -344.05191 66.861745 -137.72094 55.336067 282.97011 -344.05191 0 404700 -344.05236 -344.05236 -36.137583 -31.205598 -35.971647 -41.235503 -344.05236 0 404800 -344.05238 -344.05238 0.44441511 0.26809057 0.92971061 0.13544415 -344.05238 0 404900 -344.05238 -344.05238 -0.78407971 -0.0089581129 -1.1952333 -1.1480477 -344.05238 0 405000 -344.05239 -344.05239 -1.050652 -1.020878 -1.2874389 -0.84363925 -344.05239 0 405100 -344.05239 -344.05239 -0.268709 -0.40082846 -0.1841455 -0.22115305 -344.05239 0 405200 -344.05239 -344.05239 0.10361593 -0.10677371 0.11162243 0.30599907 -344.05239 0 405300 -344.05239 -344.05239 -0.0033197833 0.0014429419 -0.0033517884 -0.0080505035 -344.05239 0 405400 -344.05239 -344.05239 2.2066944e-06 3.7027144e-06 3.5893512e-06 -6.7198239e-07 -344.05239 0 405467 -344.05239 -344.05239 -8.6446142e-09 -3.9815196e-08 -1.1664272e-08 2.5545625e-08 -344.05239 0 Loop time of 2.88887 on 1 procs for 801 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -344.051911264 -344.052385109 -344.052385109 Force two-norm initial, final = 0.404747 9.73155e-11 Force max component initial, final = 0.34757 4.89137e-11 Final line search alpha, max atom move = 1 4.89137e-11 Iterations, force evaluations = 801 1602 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.617 | 2.617 | 2.617 | 0.0 | 90.59 Neigh | 0.072861 | 0.072861 | 0.072861 | 0.0 | 2.52 Comm | 0.052082 | 0.052082 | 0.052082 | 0.0 | 1.80 Output | 0.00026679 | 0.00026679 | 0.00026679 | 0.0 | 0.01 Modify | 0.0015149 | 0.0015149 | 0.0015149 | 0.0 | 0.05 Other | | 0.1452 | | | 5.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5724 ave 5724 max 5724 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35822 ave 35822 max 35822 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35822 Ave neighs/atom = 308.81 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 : 405467 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 405467 -344.03645 -344.03645 17.166457 -69.851489 19.638727 101.71213 -344.03645 0 405500 -344.03653 -344.03653 0.84788048 6.9238636 -12.148309 7.7680864 -344.03653 0 405600 -344.03653 -344.03653 2.4180782 2.9537851 3.4712221 0.82922748 -344.03653 0 405700 -344.03653 -344.03653 -0.42461169 -0.0035021245 0.49629053 -1.7666235 -344.03653 0 405800 -344.03653 -344.03653 0.70632131 0.75894053 1.2848685 0.075154882 -344.03653 0 405883 -344.03653 -344.03653 0.0011200045 -0.00096479242 -0.0016821545 0.0060069603 -344.03653 0 Loop time of 1.49623 on 1 procs for 416 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -344.036445434 -344.036531389 -344.036531389 Force two-norm initial, final = 0.159304 1.92435e-05 Force max component initial, final = 0.124936 7.37841e-06 Final line search alpha, max atom move = 1 7.37841e-06 Iterations, force evaluations = 416 832 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3612 | 1.3612 | 1.3612 | 0.0 | 90.98 Neigh | 0.031917 | 0.031917 | 0.031917 | 0.0 | 2.13 Comm | 0.026743 | 0.026743 | 0.026743 | 0.0 | 1.79 Output | 0.00011873 | 0.00011873 | 0.00011873 | 0.0 | 0.01 Modify | 0.00078607 | 0.00078607 | 0.00078607 | 0.0 | 0.05 Other | | 0.07543 | | | 5.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5724 ave 5724 max 5724 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35810 ave 35810 max 35810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35810 Ave neighs/atom = 308.707 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 : 405883 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 405883 -344.04382 -344.04382 -8.2227562 35.56186 -8.1851394 -52.044989 -344.04382 0 405900 -344.04385 -344.04385 -1.6995377 1.3237786 -2.4650089 -3.9573828 -344.04385 0 406000 -344.04385 -344.04385 0.81416645 1.501329 0.42046289 0.52070746 -344.04385 0 406100 -344.04385 -344.04385 0.069335758 0.010537977 -0.24525113 0.44272043 -344.04385 0 406200 -344.04385 -344.04385 -0.015331195 0.22542476 -0.13358168 -0.13783666 -344.04385 0 406300 -344.04385 -344.04385 -0.25663598 -0.51662798 -0.28289895 0.029619009 -344.04385 0 406400 -344.04385 -344.04385 0.0036334377 0.041092815 0.0043431304 -0.034535632 -344.04385 0 406407 -344.04385 -344.04385 0.028406879 0.0037779757 0.034230474 0.047212186 -344.04385 0 Loop time of 1.85868 on 1 procs for 524 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -344.043824659 -344.043853358 -344.043853358 Force two-norm initial, final = 0.0817361 9.66353e-05 Force max component initial, final = 0.0639301 5.79943e-05 Final line search alpha, max atom move = 1 5.79943e-05 Iterations, force evaluations = 524 1048 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7122 | 1.7122 | 1.7122 | 0.0 | 92.12 Neigh | 0.018153 | 0.018153 | 0.018153 | 0.0 | 0.98 Comm | 0.032239 | 0.032239 | 0.032239 | 0.0 | 1.73 Output | 0.00020313 | 0.00020313 | 0.00020313 | 0.0 | 0.01 Modify | 0.00098538 | 0.00098538 | 0.00098538 | 0.0 | 0.05 Other | | 0.09491 | | | 5.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5724 ave 5724 max 5724 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35794 ave 35794 max 35794 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35794 Ave neighs/atom = 308.569 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 : 406407 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 406407 -344.07376 -344.07376 -53.836732 109.62742 -42.858441 -228.27917 -344.07376 0 406500 -344.07404 -344.07404 1.380004 4.0016106 11.913661 -11.775259 -344.07404 0 406600 -344.07405 -344.07405 -0.035865552 -0.21157208 0.40787801 -0.30390259 -344.07405 0 406700 -344.07405 -344.07405 -0.66378916 -0.43226175 -0.14409924 -1.4150065 -344.07405 0 406800 -344.07405 -344.07405 -0.15706328 0.46284681 -0.58797731 -0.34605934 -344.07405 0 406900 -344.07405 -344.07405 -0.18405407 -0.33745661 -0.25130386 0.036598244 -344.07405 0 407000 -344.07405 -344.07405 -0.23351953 -0.21141036 -0.42467219 -0.064476056 -344.07405 0 407075 -344.07405 -344.07405 0.015659391 0.035736434 0.0016413264 0.009600412 -344.07405 0 Loop time of 2.45027 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 = linesearch alpha is zero Energy initial, next-to-last, final = -344.073755222 -344.074047992 -344.074047992 Force two-norm initial, final = 0.324641 6.40133e-05 Force max component initial, final = 0.280406 4.38912e-05 Final line search alpha, max atom move = 0.5 2.19456e-05 Iterations, force evaluations = 668 1336 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1808 | 2.1808 | 2.1808 | 0.0 | 89.00 Neigh | 0.10038 | 0.10038 | 0.10038 | 0.0 | 4.10 Comm | 0.046355 | 0.046355 | 0.046355 | 0.0 | 1.89 Output | 0.0002141 | 0.0002141 | 0.0002141 | 0.0 | 0.01 Modify | 0.0012796 | 0.0012796 | 0.0012796 | 0.0 | 0.05 Other | | 0.1212 | | | 4.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5716 ave 5716 max 5716 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35778 ave 35778 max 35778 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35778 Ave neighs/atom = 308.431 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 : 407075 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 407075 -344.12507 -344.12507 -83.677338 190.30229 -71.958806 -369.3755 -344.12507 0 407100 -344.12582 -344.12582 20.691782 56.958406 -10.733913 15.850851 -344.12582 0 407200 -344.12591 -344.12591 5.0776671 20.493556 1.9904448 -7.2509998 -344.12591 0 407300 -344.12591 -344.12591 2.3094868 3.4599656 2.3257174 1.1427773 -344.12591 0 407400 -344.12591 -344.12591 0.090156999 -0.85309738 0.82969133 0.29387705 -344.12591 0 407500 -344.12591 -344.12591 0.035698945 0.014541621 0.058876921 0.033678293 -344.12591 0 407600 -344.12591 -344.12591 0.053869571 0.0094323549 0.055485258 0.096691101 -344.12591 0 407689 -344.12591 -344.12591 0.0046132266 -0.0010803271 0.013817642 0.0011023647 -344.12591 0 Loop time of 2.22469 on 1 procs for 614 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -344.125072999 -344.125911403 -344.125911403 Force two-norm initial, final = 0.533727 2.33815e-05 Force max component initial, final = 0.453693 1.69722e-05 Final line search alpha, max atom move = 1 1.69722e-05 Iterations, force evaluations = 614 1228 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9983 | 1.9983 | 1.9983 | 0.0 | 89.83 Neigh | 0.072746 | 0.072746 | 0.072746 | 0.0 | 3.27 Comm | 0.041057 | 0.041057 | 0.041057 | 0.0 | 1.85 Output | 0.00019693 | 0.00019693 | 0.00019693 | 0.0 | 0.01 Modify | 0.0011618 | 0.0011618 | 0.0011618 | 0.0 | 0.05 Other | | 0.1112 | | | 5.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5716 ave 5716 max 5716 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35778 ave 35778 max 35778 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35778 Ave neighs/atom = 308.431 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 : 407689 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 407689 -344.19586 -344.19586 -120.01285 251.36185 -101.34879 -510.0516 -344.19586 0 407700 -344.19711 -344.19711 -16.699576 -11.247261 -24.983316 -13.868151 -344.19711 0 407800 -344.19741 -344.19741 -1.1852104 6.4423002 -24.334762 14.336831 -344.19741 0 407900 -344.19742 -344.19742 -0.62302629 0.89848343 -1.2038687 -1.5636935 -344.19742 0 408000 -344.19742 -344.19742 -0.68353287 0.68583932 -1.1425456 -1.5938924 -344.19742 0 408100 -344.19742 -344.19742 0.19977818 0.29245388 0.16479197 0.14208869 -344.19742 0 408200 -344.19742 -344.19742 0.04564564 0.082526141 0.090145669 -0.03573489 -344.19742 0 408300 -344.19742 -344.19742 0.0025975554 0.00024424532 0.028431677 -0.020883256 -344.19742 0 408400 -344.19742 -344.19742 0.038107426 0.039737914 0.033720193 0.040864171 -344.19742 0 408500 -344.19742 -344.19742 2.3712676e-06 3.215583e-06 2.1793034e-06 1.7189164e-06 -344.19742 0 408600 -344.19742 -344.19742 2.5000105e-08 6.6835993e-08 1.0567098e-08 -2.4027749e-09 -344.19742 0 408699 -344.19742 -344.19742 1.2929711e-10 -7.3163161e-10 -6.03926e-10 1.7234489e-09 -344.19742 0 Loop time of 3.61704 on 1 procs for 1010 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -344.195857745 -344.197419212 -344.197419212 Force two-norm initial, final = 0.730989 3.33452e-12 Force max component initial, final = 0.626447 2.1169e-12 Final line search alpha, max atom move = 1 2.1169e-12 Iterations, force evaluations = 1010 2020 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.2824 | 3.2824 | 3.2824 | 0.0 | 90.75 Neigh | 0.084696 | 0.084696 | 0.084696 | 0.0 | 2.34 Comm | 0.065104 | 0.065104 | 0.065104 | 0.0 | 1.80 Output | 0.00031209 | 0.00031209 | 0.00031209 | 0.0 | 0.01 Modify | 0.001899 | 0.001899 | 0.001899 | 0.0 | 0.05 Other | | 0.1826 | | | 5.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5708 ave 5708 max 5708 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35775 ave 35775 max 35775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35775 Ave neighs/atom = 308.405 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 : 408699 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 408699 -344.28309 -344.28309 -141.81758 323.90021 -132.56253 -616.7904 -344.28309 0 408700 -344.28327 -344.28327 105.47164 150.0939 39.155448 127.16557 -344.28327 0 408800 -344.28543 -344.28543 3.4552251 15.912569 8.6373214 -14.184215 -344.28543 0 408900 -344.28544 -344.28544 -2.5590635 -7.5046799 -2.7600322 2.5875214 -344.28544 0 409000 -344.28545 -344.28545 -0.13217343 0.19927539 -0.048665715 -0.54712997 -344.28545 0 409100 -344.28545 -344.28545 -0.0022607361 -0.037638956 0.13429142 -0.10343467 -344.28545 0 409124 -344.28545 -344.28545 -0.030478404 -0.038069542 -0.035720833 -0.017644836 -344.28545 0 Loop time of 1.56955 on 1 procs for 425 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 = -344.283089306 -344.285445344 -344.285445344 Force two-norm initial, final = 0.89705 6.94795e-05 Force max component initial, final = 0.757435 4.67329e-05 Final line search alpha, max atom move = 1 4.67329e-05 Iterations, force evaluations = 425 850 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3813 | 1.3813 | 1.3813 | 0.0 | 88.01 Neigh | 0.079612 | 0.079612 | 0.079612 | 0.0 | 5.07 Comm | 0.030398 | 0.030398 | 0.030398 | 0.0 | 1.94 Output | 0.00015569 | 0.00015569 | 0.00015569 | 0.0 | 0.01 Modify | 0.00080442 | 0.00080442 | 0.00080442 | 0.0 | 0.05 Other | | 0.07726 | | | 4.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5716 ave 5716 max 5716 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35810 ave 35810 max 35810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35810 Ave neighs/atom = 308.707 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 : 409124 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 409124 -344.38253 -344.38253 -160.30226 368.05781 -155.94312 -693.02148 -344.38253 0 409200 -344.38551 -344.38551 -5.1011469 34.40674 -37.711425 -11.998757 -344.38551 0 409300 -344.38556 -344.38556 -0.36431268 2.7859748 -1.8837806 -1.9951323 -344.38556 0 409400 -344.38556 -344.38556 2.4518277 3.8328054 2.8061971 0.71648071 -344.38556 0 409500 -344.38556 -344.38556 -0.16355148 0.19003689 -0.32639805 -0.35429327 -344.38556 0 409600 -344.38556 -344.38556 0.081967943 0.078133054 0.011927393 0.15584338 -344.38556 0 409700 -344.38556 -344.38556 -0.011621136 -0.012287881 -0.012759763 -0.0098157634 -344.38556 0 409800 -344.38556 -344.38556 0.0005608938 0.00063202104 0.00063266619 0.00041799416 -344.38556 0 409900 -344.38556 -344.38556 1.2609999e-06 4.1650689e-05 -4.2555635e-05 4.6879456e-06 -344.38556 0 410000 -344.38556 -344.38556 -8.6530818e-09 2.8121149e-08 -2.9832553e-08 -2.4247842e-08 -344.38556 0 410100 -344.38556 -344.38556 -4.9191786e-09 1.7919436e-08 -2.7702565e-08 -4.9744072e-09 -344.38556 0 410179 -344.38556 -344.38556 -2.9366261e-09 -3.6341291e-09 -2.1191502e-09 -3.0565989e-09 -344.38556 0 Loop time of 3.77134 on 1 procs for 1055 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -344.382529529 -344.385561182 -344.385561182 Force two-norm initial, final = 1.01188 6.7275e-12 Force max component initial, final = 0.850897 4.46006e-12 Final line search alpha, max atom move = 1 4.46006e-12 Iterations, force evaluations = 1055 2110 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.4304 | 3.4304 | 3.4304 | 0.0 | 90.96 Neigh | 0.079778 | 0.079778 | 0.079778 | 0.0 | 2.12 Comm | 0.067758 | 0.067758 | 0.067758 | 0.0 | 1.80 Output | 0.00031805 | 0.00031805 | 0.00031805 | 0.0 | 0.01 Modify | 0.0019934 | 0.0019934 | 0.0019934 | 0.0 | 0.05 Other | | 0.1911 | | | 5.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5716 ave 5716 max 5716 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35838 ave 35838 max 35838 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35838 Ave neighs/atom = 308.948 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 : 410179 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 410179 -344.48781 -344.48781 -176.06218 379.37758 -170.9751 -736.589 -344.48781 0 410200 -344.49082 -344.49082 -28.979475 -21.602196 -70.020684 4.6844555 -344.49082 0 410300 -344.49123 -344.49123 -1.6448504 -0.09103488 4.0715323 -8.9150486 -344.49123 0 410400 -344.49123 -344.49123 -0.25820278 -0.59814534 1.4032671 -1.5797301 -344.49123 0 410500 -344.49123 -344.49123 -0.37373318 -0.32677122 -0.43541036 -0.35901794 -344.49123 0 410600 -344.49123 -344.49123 -0.01882956 -0.097141918 0.092145602 -0.051492365 -344.49123 0 410700 -344.49123 -344.49123 0.0054949333 0.0066126612 -0.0046197815 0.01449192 -344.49123 0 410800 -344.49123 -344.49123 -0.00026825132 6.904896e-05 -0.00044746314 -0.00042633978 -344.49123 0 410900 -344.49123 -344.49123 0.00038009488 0.00075094235 6.4837928e-05 0.00032450437 -344.49123 0 411000 -344.49123 -344.49123 3.7543665e-08 8.252027e-08 9.1547034e-08 -6.143631e-08 -344.49123 0 411034 -344.49123 -344.49123 -4.9423484e-08 1.0882941e-08 -1.9753213e-07 3.8378732e-08 -344.49123 0 Loop time of 3.08436 on 1 procs for 855 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -344.487812226 -344.491232451 -344.491232451 Force two-norm initial, final = 1.06968 2.5065e-10 Force max component initial, final = 0.90421 2.42467e-10 Final line search alpha, max atom move = 1 2.42467e-10 Iterations, force evaluations = 855 1710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.7798 | 2.7798 | 2.7798 | 0.0 | 90.13 Neigh | 0.091238 | 0.091238 | 0.091238 | 0.0 | 2.96 Comm | 0.056469 | 0.056469 | 0.056469 | 0.0 | 1.83 Output | 0.00025988 | 0.00025988 | 0.00025988 | 0.0 | 0.01 Modify | 0.0016069 | 0.0016069 | 0.0016069 | 0.0 | 0.05 Other | | 0.155 | | | 5.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5716 ave 5716 max 5716 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35862 ave 35862 max 35862 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35862 Ave neighs/atom = 309.155 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 : 411034 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 411034 -344.59094 -344.59094 -168.04712 387.39222 -184.61212 -706.92147 -344.59094 0 411100 -344.59411 -344.59411 -19.03587 19.706275 -47.841834 -28.972051 -344.59411 0 411200 -344.59418 -344.59418 -7.0988823 0.60224675 -6.42914 -15.469754 -344.59418 0 411300 -344.59418 -344.59418 -2.1269068 -4.0010061 -0.31585345 -2.0638609 -344.59418 0 411400 -344.59418 -344.59418 -0.29158511 -0.11886806 0.048755128 -0.80464239 -344.59418 0 411500 -344.59418 -344.59418 -0.081840123 -0.2632272 -0.0034189184 0.021125754 -344.59418 0 411544 -344.59418 -344.59418 -0.0015972214 0.0014185356 -0.0054577027 -0.00075249721 -344.59418 0 Loop time of 1.92268 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 = -344.590935784 -344.594181953 -344.594181953 Force two-norm initial, final = 1.0451 1.7189e-05 Force max component initial, final = 0.86761 6.69804e-06 Final line search alpha, max atom move = 1 6.69804e-06 Iterations, force evaluations = 510 1020 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6612 | 1.6612 | 1.6612 | 0.0 | 86.40 Neigh | 0.12589 | 0.12589 | 0.12589 | 0.0 | 6.55 Comm | 0.03933 | 0.03933 | 0.03933 | 0.0 | 2.05 Output | 0.00015426 | 0.00015426 | 0.00015426 | 0.0 | 0.01 Modify | 0.00097466 | 0.00097466 | 0.00097466 | 0.0 | 0.05 Other | | 0.09512 | | | 4.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5878 ave 5878 max 5878 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35866 ave 35866 max 35866 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35866 Ave neighs/atom = 309.19 Neighbor list builds = 110 Dangerous builds = 60 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 411544 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 411544 -344.68215 -344.68215 -149.48695 364.7626 -185.881 -627.34244 -344.68215 0 411600 -344.68463 -344.68463 -39.280415 -73.69605 -27.388144 -16.75705 -344.68463 0 411700 -344.68471 -344.68471 0.30182954 -0.71223736 1.2498373 0.36788871 -344.68471 0 411800 -344.68472 -344.68472 -1.1182236 -0.16701625 -0.22288743 -2.9647673 -344.68472 0 411900 -344.68472 -344.68472 0.012417969 0.0025422072 0.13841487 -0.10370318 -344.68472 0 412000 -344.68472 -344.68472 0.00014923189 0.011073122 -0.0030493004 -0.0075761256 -344.68472 0 412100 -344.68472 -344.68472 -1.6762147e-06 -4.1672263e-05 -8.6207368e-05 0.00012285099 -344.68472 0 412200 -344.68472 -344.68472 1.1483347e-07 5.8670861e-07 2.0341396e-07 -4.4562217e-07 -344.68472 0 412275 -344.68472 -344.68472 3.1394025e-10 1.0388112e-09 -1.2830065e-09 1.186016e-09 -344.68472 0 Loop time of 2.66775 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 = -344.682146935 -344.684716459 -344.684716459 Force two-norm initial, final = 0.945101 1.43386e-11 Force max component initial, final = 0.769794 4.22304e-12 Final line search alpha, max atom move = 1 4.22304e-12 Iterations, force evaluations = 731 1462 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3841 | 2.3841 | 2.3841 | 0.0 | 89.37 Neigh | 0.096022 | 0.096022 | 0.096022 | 0.0 | 3.60 Comm | 0.050243 | 0.050243 | 0.050243 | 0.0 | 1.88 Output | 0.00023627 | 0.00023627 | 0.00023627 | 0.0 | 0.01 Modify | 0.0013678 | 0.0013678 | 0.0013678 | 0.0 | 0.05 Other | | 0.1357 | | | 5.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5869 ave 5869 max 5869 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35882 ave 35882 max 35882 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35882 Ave neighs/atom = 309.328 Neighbor list builds = 84 Dangerous builds = 52 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 412275 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 412275 -344.75046 -344.75046 -105.34309 309.53038 -172.74429 -452.81535 -344.75046 0 412300 -344.75174 -344.75174 9.134525 2.5797119 9.2431679 15.580695 -344.75174 0 412400 -344.75189 -344.75189 -23.185789 -12.752558 -24.79294 -32.01187 -344.75189 0 412500 -344.7519 -344.7519 0.044491466 -1.2880934 -0.1628581 1.5844259 -344.7519 0 412600 -344.7519 -344.7519 1.545135 1.2370874 0.53462456 2.8636932 -344.7519 0 412700 -344.7519 -344.7519 0.054356785 -0.14214158 -0.37040696 0.6756189 -344.7519 0 412800 -344.7519 -344.7519 0.056475169 0.068361711 0.073545012 0.027518784 -344.7519 0 412900 -344.7519 -344.7519 0.013636515 0.011746995 0.017723186 0.011439365 -344.7519 0 412952 -344.7519 -344.7519 0.00023369947 -0.00057583457 -0.00084856294 0.0021254959 -344.7519 0 Loop time of 2.60637 on 1 procs for 677 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -344.750460112 -344.751898469 -344.751898469 Force two-norm initial, final = 0.724459 4.80209e-06 Force max component initial, final = 0.555544 2.60795e-06 Final line search alpha, max atom move = 1 2.60795e-06 Iterations, force evaluations = 677 1354 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2078 | 2.2078 | 2.2078 | 0.0 | 84.71 Neigh | 0.21532 | 0.21532 | 0.21532 | 0.0 | 8.26 Comm | 0.05538 | 0.05538 | 0.05538 | 0.0 | 2.12 Output | 0.00025392 | 0.00025392 | 0.00025392 | 0.0 | 0.01 Modify | 0.0012906 | 0.0012906 | 0.0012906 | 0.0 | 0.05 Other | | 0.1263 | | | 4.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5878 ave 5878 max 5878 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35866 ave 35866 max 35866 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35866 Ave neighs/atom = 309.19 Neighbor list builds = 187 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 : 412952 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 412952 -344.78553 -344.78553 -54.289658 222.64369 -157.12249 -228.39018 -344.78553 0 413000 -344.78593 -344.78593 0.64927091 -5.9923649 10.313348 -2.3731704 -344.78593 0 413100 -344.78595 -344.78595 -0.40000716 -0.17038938 -0.32106603 -0.70856606 -344.78595 0 413200 -344.78595 -344.78595 0.67736642 2.7837289 -1.0554808 0.30385118 -344.78595 0 413300 -344.78595 -344.78595 -0.22122364 -0.027112733 -0.42193842 -0.21461976 -344.78595 0 413400 -344.78595 -344.78595 -0.062888 -0.010401904 -0.055189233 -0.12307286 -344.78595 0 413500 -344.78595 -344.78595 -0.00094457611 -0.12194336 -0.0057964533 0.12490608 -344.78595 0 413600 -344.78595 -344.78595 0.038230553 0.0435826 0.033250615 0.037858442 -344.78595 0 413700 -344.78595 -344.78595 0.011127797 0.0068671581 0.00047480608 0.026041428 -344.78595 0 413800 -344.78595 -344.78595 -0.013379293 -0.02116433 -0.010079281 -0.0088942689 -344.78595 0 413807 -344.78595 -344.78595 0.012342782 -0.0034031066 0.018036968 0.022394484 -344.78595 0 Loop time of 3.08723 on 1 procs for 855 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 = -344.785526612 -344.785953647 -344.785953647 Force two-norm initial, final = 0.44494 3.90551e-05 Force max component initial, final = 0.28017 2.74731e-05 Final line search alpha, max atom move = 1 2.74731e-05 Iterations, force evaluations = 855 1710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.7917 | 2.7917 | 2.7917 | 0.0 | 90.43 Neigh | 0.077904 | 0.077904 | 0.077904 | 0.0 | 2.52 Comm | 0.056901 | 0.056901 | 0.056901 | 0.0 | 1.84 Output | 0.00032306 | 0.00032306 | 0.00032306 | 0.0 | 0.01 Modify | 0.001615 | 0.001615 | 0.001615 | 0.0 | 0.05 Other | | 0.1588 | | | 5.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5879 ave 5879 max 5879 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35842 ave 35842 max 35842 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35842 Ave neighs/atom = 308.983 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 : 413807 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 413807 -344.78025 -344.78025 -0.79369202 110.92635 -132.77784 19.470412 -344.78025 0 413900 -344.78031 -344.78031 -2.1926647 -0.89944726 -5.0272068 -0.65133993 -344.78031 0 414000 -344.78031 -344.78031 7.0971765 6.8619291 5.5626178 8.8669827 -344.78031 0 414100 -344.78031 -344.78031 -0.11653258 1.6561391 -0.54431323 -1.4614236 -344.78031 0 414200 -344.78031 -344.78031 0.080971561 -0.03874673 0.48410088 -0.20243947 -344.78031 0 414300 -344.78031 -344.78031 0.0001154236 -6.913426e-05 0.00012166919 0.00029373586 -344.78031 0 414400 -344.78031 -344.78031 -9.494021e-05 -8.889525e-05 -0.0001522388 -4.3686574e-05 -344.78031 0 414500 -344.78031 -344.78031 8.8911377e-09 -1.6920347e-07 3.5593314e-07 -1.6005626e-07 -344.78031 0 414529 -344.78031 -344.78031 -3.9943956e-07 -4.0978543e-07 -4.6242425e-07 -3.2610901e-07 -344.78031 0 Loop time of 2.59904 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 = -344.78024654 -344.780314477 -344.780314477 Force two-norm initial, final = 0.216019 1.12273e-09 Force max component initial, final = 0.162871 5.67283e-10 Final line search alpha, max atom move = 1 5.67283e-10 Iterations, force evaluations = 722 1444 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3583 | 2.3583 | 2.3583 | 0.0 | 90.74 Neigh | 0.057561 | 0.057561 | 0.057561 | 0.0 | 2.21 Comm | 0.047464 | 0.047464 | 0.047464 | 0.0 | 1.83 Output | 0.00023389 | 0.00023389 | 0.00023389 | 0.0 | 0.01 Modify | 0.00137 | 0.00137 | 0.00137 | 0.0 | 0.05 Other | | 0.1341 | | | 5.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5880 ave 5880 max 5880 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35842 ave 35842 max 35842 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35842 Ave neighs/atom = 308.983 Neighbor list builds = 50 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 : 414529 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 414529 -344.73256 -344.73256 89.003593 7.5739228 -82.074456 341.51131 -344.73256 0 414600 -344.73328 -344.73328 3.7656613 8.9959526 2.426965 -0.12593376 -344.73328 0 414700 -344.73329 -344.73329 3.3544697 4.6709675 2.0741877 3.3182537 -344.73329 0 414800 -344.73329 -344.73329 -0.80077559 -1.7978767 -0.90092902 0.29647896 -344.73329 0 414900 -344.73329 -344.73329 0.71820187 0.42822741 1.8956438 -0.1692656 -344.73329 0 415000 -344.73329 -344.73329 -0.0016069811 -0.0063458413 0.016252161 -0.014727263 -344.73329 0 415055 -344.73329 -344.73329 0.0013821778 0.0017929385 -1.494691e-05 0.0023685419 -344.73329 0 Loop time of 1.92502 on 1 procs for 526 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -344.732560138 -344.733292586 -344.733292586 Force two-norm initial, final = 0.44771 3.84876e-06 Force max component initial, final = 0.418913 2.90518e-06 Final line search alpha, max atom move = 1 2.90518e-06 Iterations, force evaluations = 526 1052 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7186 | 1.7186 | 1.7186 | 0.0 | 89.28 Neigh | 0.071027 | 0.071027 | 0.071027 | 0.0 | 3.69 Comm | 0.036436 | 0.036436 | 0.036436 | 0.0 | 1.89 Output | 0.00014114 | 0.00014114 | 0.00014114 | 0.0 | 0.01 Modify | 0.00098538 | 0.00098538 | 0.00098538 | 0.0 | 0.05 Other | | 0.09787 | | | 5.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5881 ave 5881 max 5881 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35838 ave 35838 max 35838 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35838 Ave neighs/atom = 308.948 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 : 415055 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 415055 -344.64657 -344.64657 141.96267 -123.27028 -46.168022 595.3263 -344.64657 0 415100 -344.64866 -344.64866 -28.02927 -15.214778 -82.388425 13.515393 -344.64866 0 415200 -344.64879 -344.64879 -2.2580519 -0.0053510773 -5.932781 -0.83602372 -344.64879 0 415300 -344.6488 -344.6488 -4.4071507 -4.222353 -3.7571811 -5.2419181 -344.6488 0 415400 -344.64881 -344.64881 0.27714152 1.3708843 1.5249845 -2.0644442 -344.64881 0 415500 -344.64881 -344.64881 -0.10703738 -0.12179259 -0.14986394 -0.049455596 -344.64881 0 415600 -344.64881 -344.64881 -0.013804209 -0.031995768 -0.080462692 0.071045832 -344.64881 0 415700 -344.64881 -344.64881 0.018185061 -0.036100161 -0.089753047 0.18040839 -344.64881 0 415754 -344.64881 -344.64881 0.049613944 0.049413938 0.046084158 0.053343737 -344.64881 0 Loop time of 2.58728 on 1 procs for 699 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -344.646570844 -344.648805325 -344.648805325 Force two-norm initial, final = 0.778362 0.000129796 Force max component initial, final = 0.730321 6.54321e-05 Final line search alpha, max atom move = 1 6.54321e-05 Iterations, force evaluations = 699 1398 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2787 | 2.2787 | 2.2787 | 0.0 | 88.07 Neigh | 0.12601 | 0.12601 | 0.12601 | 0.0 | 4.87 Comm | 0.050753 | 0.050753 | 0.050753 | 0.0 | 1.96 Output | 0.00020385 | 0.00020385 | 0.00020385 | 0.0 | 0.01 Modify | 0.0013118 | 0.0013118 | 0.0013118 | 0.0 | 0.05 Other | | 0.1303 | | | 5.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5890 ave 5890 max 5890 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35854 ave 35854 max 35854 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35854 Ave neighs/atom = 309.086 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 : 415754 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 415754 -344.53116 -344.53116 191.23082 -222.58566 -20.71367 816.9918 -344.53116 0 415800 -344.53507 -344.53507 -41.795818 -9.7793446 -76.543125 -39.064983 -344.53507 0 415900 -344.53523 -344.53523 0.0079764432 0.063943821 -1.0337842 0.99376968 -344.53523 0 416000 -344.53523 -344.53523 1.5489711 2.1906672 0.99827477 1.4579712 -344.53523 0 416100 -344.53524 -344.53524 -0.045451897 0.27408316 0.25124455 -0.66168341 -344.53524 0 416200 -344.53524 -344.53524 -0.11451761 0.31914442 -0.87128442 0.20858717 -344.53524 0 416300 -344.53524 -344.53524 -0.0069518409 -0.0055876864 -0.00064030241 -0.014627534 -344.53524 0 416400 -344.53524 -344.53524 0.0019341085 0.0033083561 0.0025736052 -7.9635875e-05 -344.53524 0 416500 -344.53524 -344.53524 7.3999148e-06 -3.8576885e-05 -3.3535335e-05 9.4311964e-05 -344.53524 0 416600 -344.53524 -344.53524 2.0717232e-08 1.9673766e-07 -1.7191481e-07 3.7328855e-08 -344.53524 0 416687 -344.53524 -344.53524 -4.7496923e-09 -8.2760529e-09 2.8620153e-10 -6.2592257e-09 -344.53524 0 Loop time of 3.36116 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 = -344.53115752 -344.535235221 -344.535235221 Force two-norm initial, final = 1.07971 1.46783e-11 Force max component initial, final = 1.00241 1.01585e-11 Final line search alpha, max atom move = 1 1.01585e-11 Iterations, force evaluations = 933 1866 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.0402 | 3.0402 | 3.0402 | 0.0 | 90.45 Neigh | 0.083076 | 0.083076 | 0.083076 | 0.0 | 2.47 Comm | 0.062173 | 0.062173 | 0.062173 | 0.0 | 1.85 Output | 0.0002749 | 0.0002749 | 0.0002749 | 0.0 | 0.01 Modify | 0.0017607 | 0.0017607 | 0.0017607 | 0.0 | 0.05 Other | | 0.1737 | | | 5.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5890 ave 5890 max 5890 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35842 ave 35842 max 35842 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35842 Ave neighs/atom = 308.983 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 : 416687 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 416687 -344.39733 -344.39733 234.81683 -288.30436 10.444546 982.31031 -344.39733 0 416700 -344.40189 -344.40189 36.585016 -264.23248 156.04662 217.94091 -344.40189 0 416800 -344.40282 -344.40282 7.8701097 -15.117886 -29.329484 68.057699 -344.40282 0 416900 -344.4029 -344.4029 -1.4321962 -3.371035 -2.7100737 1.7845202 -344.4029 0 417000 -344.4029 -344.4029 -2.0348595 -0.9796926 -1.5668309 -3.558055 -344.4029 0 417100 -344.4029 -344.4029 -1.7224315 -1.3586995 -0.71181742 -3.0967775 -344.4029 0 417200 -344.4029 -344.4029 0.055210255 0.056848267 0.091721484 0.017061016 -344.4029 0 417300 -344.4029 -344.4029 0.0044697366 0.0041011589 0.00012507174 0.0091829792 -344.4029 0 417400 -344.4029 -344.4029 -1.2001768e-06 -4.9971842e-06 -4.4694465e-06 5.8661002e-06 -344.4029 0 417500 -344.4029 -344.4029 2.085463e-09 -1.3929274e-07 9.4790436e-08 5.0758691e-08 -344.4029 0 417511 -344.4029 -344.4029 1.9678412e-09 5.3449109e-09 -4.3909937e-09 4.9496064e-09 -344.4029 0 Loop time of 3.09632 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 = -344.397330895 -344.402903159 -344.402903159 Force two-norm initial, final = 1.30278 2.46259e-11 Force max component initial, final = 1.2055 6.85371e-12 Final line search alpha, max atom move = 1 6.85371e-12 Iterations, force evaluations = 824 1648 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.681 | 2.681 | 2.681 | 0.0 | 86.59 Neigh | 0.19659 | 0.19659 | 0.19659 | 0.0 | 6.35 Comm | 0.063117 | 0.063117 | 0.063117 | 0.0 | 2.04 Output | 0.00027442 | 0.00027442 | 0.00027442 | 0.0 | 0.01 Modify | 0.0015774 | 0.0015774 | 0.0015774 | 0.0 | 0.05 Other | | 0.1537 | | | 4.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5890 ave 5890 max 5890 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35842 ave 35842 max 35842 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35842 Ave neighs/atom = 308.983 Neighbor list builds = 170 Dangerous builds = 116 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 417511 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 417511 -344.25617 -344.25617 245.34341 -342.04543 32.37858 1045.6971 -344.25617 0 417600 -344.26236 -344.26236 2.9400881 16.786731 -55.598359 47.631893 -344.26236 0 417700 -344.26241 -344.26241 -0.33562073 -2.0781302 0.98255 0.088718041 -344.26241 0 417800 -344.26242 -344.26242 -0.57427596 -0.36197834 0.30441612 -1.6652656 -344.26242 0 417900 -344.26242 -344.26242 -0.0094683744 -0.084893918 -0.013282497 0.069771292 -344.26242 0 418000 -344.26242 -344.26242 -0.0012135474 -0.002571527 -0.00092576517 -0.00014335003 -344.26242 0 418092 -344.26242 -344.26242 -0.0011611801 -0.00018046564 -0.0017534576 -0.001549617 -344.26242 0 Loop time of 2.17408 on 1 procs for 581 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -344.256168269 -344.262415817 -344.262415817 Force two-norm initial, final = 1.40022 2.91703e-06 Force max component initial, final = 1.28362 2.15282e-06 Final line search alpha, max atom move = 1 2.15282e-06 Iterations, force evaluations = 581 1162 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8917 | 1.8917 | 1.8917 | 0.0 | 87.01 Neigh | 0.12868 | 0.12868 | 0.12868 | 0.0 | 5.92 Comm | 0.043861 | 0.043861 | 0.043861 | 0.0 | 2.02 Output | 0.00015426 | 0.00015426 | 0.00015426 | 0.0 | 0.01 Modify | 0.0011015 | 0.0011015 | 0.0011015 | 0.0 | 0.05 Other | | 0.1085 | | | 4.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5890 ave 5890 max 5890 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35838 ave 35838 max 35838 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35838 Ave neighs/atom = 308.948 Neighbor list builds = 112 Dangerous builds = 64 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 418092 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 418092 -344.11712 -344.11712 245.35633 -359.58404 44.172177 1051.4809 -344.11712 0 418100 -344.12159 -344.12159 256.85167 -237.75292 401.58171 606.72622 -344.12159 0 418200 -344.12324 -344.12324 -21.020415 -34.425489 -29.272655 0.63689853 -344.12324 0 418300 -344.12328 -344.12328 -0.33626185 -1.0228639 -0.86328898 0.87736735 -344.12328 0 418400 -344.12328 -344.12328 -0.26852481 -0.77120575 -0.36986031 0.33549164 -344.12328 0 418500 -344.12328 -344.12328 0.005458744 -0.041617324 0.15986402 -0.10187046 -344.12328 0 418584 -344.12328 -344.12328 0.0037687183 0.02258139 -0.0094964079 -0.0017788273 -344.12328 0 Loop time of 1.84714 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 = -344.117115863 -344.123278252 -344.123278252 Force two-norm initial, final = 1.41372 3.4993e-05 Force max component initial, final = 1.29108 2.77415e-05 Final line search alpha, max atom move = 1 2.77415e-05 Iterations, force evaluations = 492 984 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6019 | 1.6019 | 1.6019 | 0.0 | 86.72 Neigh | 0.11493 | 0.11493 | 0.11493 | 0.0 | 6.22 Comm | 0.037485 | 0.037485 | 0.037485 | 0.0 | 2.03 Output | 0.00017691 | 0.00017691 | 0.00017691 | 0.0 | 0.01 Modify | 0.00091267 | 0.00091267 | 0.00091267 | 0.0 | 0.05 Other | | 0.09174 | | | 4.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5890 ave 5890 max 5890 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35822 ave 35822 max 35822 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35822 Ave neighs/atom = 308.81 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 : 418584 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 418584 -343.98746 -343.98746 223.31227 -359.30118 46.749274 982.48872 -343.98746 0 418600 -343.99198 -343.99198 17.944374 -3.5472559 31.446279 25.934098 -343.99198 0 418700 -343.99283 -343.99283 -7.9732659 0.95235995 -7.9947227 -16.877435 -343.99283 0 418800 -343.99285 -343.99285 -1.5391228 -0.27085862 -4.1913506 -0.15515906 -343.99285 0 418900 -343.99286 -343.99286 -0.95093039 -1.2923879 -0.77334112 -0.78706219 -343.99286 0 419000 -343.99286 -343.99286 0.20732067 0.31470528 -0.17604115 0.48329788 -343.99286 0 419100 -343.99286 -343.99286 -0.059502641 -0.13613498 0.18115626 -0.2235292 -343.99286 0 419200 -343.99286 -343.99286 -0.002799703 -0.0029011541 -0.0011047252 -0.0043932297 -343.99286 0 419300 -343.99286 -343.99286 -4.7685781e-06 -8.0541637e-06 -1.2377236e-06 -5.0138471e-06 -343.99286 0 419400 -343.99286 -343.99286 -9.5128853e-08 3.1552623e-08 -2.7682242e-07 -4.0116763e-08 -343.99286 0 419499 -343.99286 -343.99286 1.0638392e-09 2.1961459e-08 1.9992762e-08 -3.8762704e-08 -343.99286 0 Loop time of 3.34499 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 = -343.987455168 -343.992855568 -343.992855568 Force two-norm initial, final = 1.33104 6.26037e-11 Force max component initial, final = 1.20671 4.76035e-11 Final line search alpha, max atom move = 1 4.76035e-11 Iterations, force evaluations = 915 1830 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.9745 | 2.9745 | 2.9745 | 0.0 | 88.92 Neigh | 0.13426 | 0.13426 | 0.13426 | 0.0 | 4.01 Comm | 0.063847 | 0.063847 | 0.063847 | 0.0 | 1.91 Output | 0.00025916 | 0.00025916 | 0.00025916 | 0.0 | 0.01 Modify | 0.0017407 | 0.0017407 | 0.0017407 | 0.0 | 0.05 Other | | 0.1704 | | | 5.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5881 ave 5881 max 5881 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35802 ave 35802 max 35802 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35802 Ave neighs/atom = 308.638 Neighbor list builds = 117 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 : 419499 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 419499 -343.87267 -343.87267 196.50539 -335.0469 45.957904 878.60518 -343.87267 0 419500 -343.87299 -343.87299 -149.69031 -178.78148 -87.391333 -182.8981 -343.87299 0 419600 -343.87691 -343.87691 4.6867941 -2.8177036 0.17363673 16.704449 -343.87691 0 419700 -343.87693 -343.87693 2.1098081 2.7035084 1.7842086 1.8417074 -343.87693 0 419800 -343.87693 -343.87693 -0.097801358 0.31430907 0.53068203 -1.1383952 -343.87693 0 419900 -343.87693 -343.87693 0.2206829 -0.15933578 -0.21536403 1.0367485 -343.87693 0 420000 -343.87693 -343.87693 0.025758184 -0.0028168241 0.048834369 0.031257008 -343.87693 0 420100 -343.87693 -343.87693 0.0056577642 0.0021225062 0.0007188309 0.014131955 -343.87693 0 420200 -343.87693 -343.87693 -0.00027099508 -0.0015981572 0.00074361157 4.1560375e-05 -343.87693 0 420300 -343.87693 -343.87693 -1.3689722e-08 -5.675104e-08 1.2606898e-08 3.0749744e-09 -343.87693 0 420396 -343.87693 -343.87693 7.4838767e-09 -1.1880165e-08 -1.7379814e-09 3.6069776e-08 -343.87693 0 Loop time of 3.24736 on 1 procs for 897 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.872671776 -343.876928911 -343.876928911 Force two-norm initial, final = 1.19602 4.98504e-11 Force max component initial, final = 1.07942 4.43096e-11 Final line search alpha, max atom move = 1 4.43096e-11 Iterations, force evaluations = 897 1794 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.9191 | 2.9191 | 2.9191 | 0.0 | 89.89 Neigh | 0.099038 | 0.099038 | 0.099038 | 0.0 | 3.05 Comm | 0.060647 | 0.060647 | 0.060647 | 0.0 | 1.87 Output | 0.00026345 | 0.00026345 | 0.00026345 | 0.0 | 0.01 Modify | 0.001688 | 0.001688 | 0.001688 | 0.0 | 0.05 Other | | 0.1666 | | | 5.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5879 ave 5879 max 5879 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35774 ave 35774 max 35774 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35774 Ave neighs/atom = 308.397 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 : 420396 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 420396 -343.77648 -343.77648 170.47617 -276.72577 42.020191 746.13408 -343.77648 0 420400 -343.77826 -343.77826 -615.17188 -539.94034 -910.69942 -394.87588 -343.77826 0 420500 -343.7795 -343.7795 -1.245371 1.3391295 2.0774087 -7.1526512 -343.7795 0 420600 -343.77952 -343.77952 -0.52813218 -1.0534482 0.60880942 -1.1397578 -343.77952 0 420700 -343.77952 -343.77952 0.29281915 0.50487724 -0.44327077 0.81685097 -343.77952 0 420800 -343.77952 -343.77952 0.22116169 -0.98458367 0.023563685 1.6245051 -343.77952 0 420900 -343.77952 -343.77952 0.041808395 -0.016998679 0.038566829 0.10385704 -343.77952 0 421000 -343.77952 -343.77952 -4.5131296e-05 2.0195386e-05 -2.2294871e-05 -0.0001332944 -343.77952 0 421020 -343.77952 -343.77952 7.5547906e-05 -1.6787878e-05 0.00047207732 -0.00022864572 -343.77952 0 Loop time of 2.30518 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 = -343.776475933 -343.779520492 -343.779520492 Force two-norm initial, final = 1.01214 6.47924e-07 Force max component initial, final = 0.916899 5.80207e-07 Final line search alpha, max atom move = 1 5.80207e-07 Iterations, force evaluations = 624 1248 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0314 | 2.0314 | 2.0314 | 0.0 | 88.12 Neigh | 0.11089 | 0.11089 | 0.11089 | 0.0 | 4.81 Comm | 0.045196 | 0.045196 | 0.045196 | 0.0 | 1.96 Output | 0.00021005 | 0.00021005 | 0.00021005 | 0.0 | 0.01 Modify | 0.0012009 | 0.0012009 | 0.0012009 | 0.0 | 0.05 Other | | 0.1162 | | | 5.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5886 ave 5886 max 5886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35762 ave 35762 max 35762 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35762 Ave neighs/atom = 308.293 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 : 421020 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 421020 -343.70158 -343.70158 127.98702 -224.91628 19.402049 589.47529 -343.70158 0 421100 -343.7034 -343.7034 2.7224069 2.3500307 4.5248894 1.2923007 -343.7034 0 421200 -343.70343 -343.70343 -1.7027839 -1.5215234 -2.9364211 -0.65040716 -343.70343 0 421300 -343.70343 -343.70343 -0.84483484 -0.61487264 -0.52437731 -1.3952546 -343.70343 0 421400 -343.70343 -343.70343 0.0034668541 -0.030391149 -0.011906074 0.052697785 -343.70343 0 421500 -343.70343 -343.70343 -0.001198921 -0.0069277848 -0.036058585 0.039389607 -343.70343 0 421600 -343.70343 -343.70343 0.017692902 0.058081729 0.029262637 -0.034265658 -343.70343 0 421700 -343.70343 -343.70343 -0.03074601 -0.052845204 -0.025160629 -0.014232196 -343.70343 0 421800 -343.70343 -343.70343 -0.026373629 -0.022968594 -0.027987585 -0.028164707 -343.70343 0 421900 -343.70343 -343.70343 -5.5622509e-06 -6.6205441e-07 -5.5882201e-06 -1.0436478e-05 -343.70343 0 421933 -343.70343 -343.70343 2.5651876e-05 3.3690406e-05 2.4985812e-05 1.827941e-05 -343.70343 0 Loop time of 3.32249 on 1 procs for 913 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.701576792 -343.703431848 -343.703431848 Force two-norm initial, final = 0.801046 5.7096e-08 Force max component initial, final = 0.724545 4.14216e-08 Final line search alpha, max atom move = 1 4.14216e-08 Iterations, force evaluations = 913 1826 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.9752 | 2.9752 | 2.9752 | 0.0 | 89.55 Neigh | 0.11252 | 0.11252 | 0.11252 | 0.0 | 3.39 Comm | 0.062815 | 0.062815 | 0.062815 | 0.0 | 1.89 Output | 0.00030518 | 0.00030518 | 0.00030518 | 0.0 | 0.01 Modify | 0.0017598 | 0.0017598 | 0.0017598 | 0.0 | 0.05 Other | | 0.1699 | | | 5.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5886 ave 5886 max 5886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35758 ave 35758 max 35758 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35758 Ave neighs/atom = 308.259 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 : 421933 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 421933 -343.64945 -343.64945 88.667877 -158.59912 16.366457 408.2363 -343.64945 0 422000 -343.65035 -343.65035 16.59798 15.854271 44.286675 -10.347005 -343.65035 0 422100 -343.65037 -343.65037 2.5501017 2.8428051 2.2665373 2.5409627 -343.65037 0 422200 -343.65037 -343.65037 0.51178468 0.018145304 0.48372023 1.0334885 -343.65037 0 422300 -343.65037 -343.65037 -0.16393349 -0.2619771 -0.21837598 -0.011447402 -343.65037 0 422400 -343.65037 -343.65037 0.08143074 0.012483452 0.21635326 0.015455504 -343.65037 0 422500 -343.65037 -343.65037 0.0093410942 -0.016349594 -0.0072165209 0.051589398 -343.65037 0 422600 -343.65037 -343.65037 0.0022850565 -0.0061212229 0.00087802039 0.012098372 -343.65037 0 422700 -343.65037 -343.65037 -8.0815837e-05 -0.0029981399 -0.00072956245 0.0034852549 -343.65037 0 422800 -343.65037 -343.65037 4.3216209e-09 1.1901712e-08 -6.6845205e-10 1.7316023e-09 -343.65037 0 422900 -343.65037 -343.65037 -4.9120233e-09 -2.79434e-08 1.2411554e-08 7.9577626e-10 -343.65037 0 422957 -343.65037 -343.65037 3.4429943e-09 9.4046142e-10 3.5233261e-09 5.8651955e-09 -343.65037 0 Loop time of 3.66183 on 1 procs for 1024 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.649451844 -343.650373416 -343.650373416 Force two-norm initial, final = 0.556437 1.3694e-11 Force max component initial, final = 0.501862 7.21008e-12 Final line search alpha, max atom move = 1 7.21008e-12 Iterations, force evaluations = 1024 2048 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.3387 | 3.3387 | 3.3387 | 0.0 | 91.17 Neigh | 0.064131 | 0.064131 | 0.064131 | 0.0 | 1.75 Comm | 0.066249 | 0.066249 | 0.066249 | 0.0 | 1.81 Output | 0.00034976 | 0.00034976 | 0.00034976 | 0.0 | 0.01 Modify | 0.001936 | 0.001936 | 0.001936 | 0.0 | 0.05 Other | | 0.1905 | | | 5.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5886 ave 5886 max 5886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35750 ave 35750 max 35750 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35750 Ave neighs/atom = 308.19 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 : 422957 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 422957 -343.62105 -343.62105 51.867649 -81.418559 14.529111 222.49239 -343.62105 0 423000 -343.62131 -343.62131 12.847219 17.849952 13.712616 6.9790896 -343.62131 0 423100 -343.62133 -343.62133 0.90960189 1.3558427 0.93180863 0.44115432 -343.62133 0 423200 -343.62133 -343.62133 -0.042454285 -0.17303035 -1.6526445 1.698312 -343.62133 0 423300 -343.62133 -343.62133 0.40303842 0.8691591 0.92529086 -0.58533469 -343.62133 0 423400 -343.62133 -343.62133 -0.24916104 0.060941974 -0.22977993 -0.57864516 -343.62133 0 423500 -343.62133 -343.62133 -0.05789494 0.011452598 -0.14978057 -0.035356851 -343.62133 0 423600 -343.62133 -343.62133 0.002994068 -0.030244318 -0.0065807271 0.045807249 -343.62133 0 423700 -343.62133 -343.62133 0.0020625516 -0.0012234114 0.0002171948 0.0071938715 -343.62133 0 423758 -343.62133 -343.62133 2.1139582e-06 6.7283191e-05 -6.7498621e-05 6.5573045e-06 -343.62133 0 Loop time of 2.8605 on 1 procs for 801 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.621045195 -343.621331335 -343.621331335 Force two-norm initial, final = 0.302042 1.1951e-07 Force max component initial, final = 0.273553 8.29931e-08 Final line search alpha, max atom move = 1 8.29931e-08 Iterations, force evaluations = 801 1602 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.6081 | 2.6081 | 2.6081 | 0.0 | 91.18 Neigh | 0.050492 | 0.050492 | 0.050492 | 0.0 | 1.77 Comm | 0.051607 | 0.051607 | 0.051607 | 0.0 | 1.80 Output | 0.00028348 | 0.00028348 | 0.00028348 | 0.0 | 0.01 Modify | 0.001524 | 0.001524 | 0.001524 | 0.0 | 0.05 Other | | 0.1485 | | | 5.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5877 ave 5877 max 5877 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35758 ave 35758 max 35758 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35758 Ave neighs/atom = 308.259 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 : 423758 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 423758 -343.61676 -343.61676 10.232228 -6.9137165 2.7544122 34.855989 -343.61676 0 423800 -343.61678 -343.61678 -0.75901511 2.9073587 -3.7179036 -1.4665005 -343.61678 0 423900 -343.61679 -343.61679 -0.11983458 0.46360182 -0.36697163 -0.45613393 -343.61679 0 424000 -343.61679 -343.61679 -0.32607089 -0.15802478 0.012016331 -0.83220422 -343.61679 0 424100 -343.61679 -343.61679 -0.0041503025 0.0016668655 0.048242173 -0.062359946 -343.61679 0 424200 -343.61679 -343.61679 0.014188966 0.034544767 0.045505999 -0.037483869 -343.61679 0 424300 -343.61679 -343.61679 -0.035312059 -0.017140312 -0.019366422 -0.069429444 -343.61679 0 424400 -343.61679 -343.61679 0.043890526 0.053717866 0.052935822 0.025017892 -343.61679 0 424500 -343.61679 -343.61679 0.0004110221 0.00046267601 0.00044064697 0.00032974332 -343.61679 0 424600 -343.61679 -343.61679 1.001551e-07 5.030022e-08 2.6510805e-07 -1.4942958e-08 -343.61679 0 424700 -343.61679 -343.61679 1.2482244e-08 1.3534836e-08 -3.0491655e-09 2.6961062e-08 -343.61679 0 424727 -343.61679 -343.61679 5.7254621e-09 4.1386763e-09 3.9466177e-09 9.0910923e-09 -343.61679 0 Loop time of 3.41278 on 1 procs for 969 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.616764395 -343.616786499 -343.616786499 Force two-norm initial, final = 0.0488016 1.77698e-11 Force max component initial, final = 0.0428582 1.11782e-11 Final line search alpha, max atom move = 1 1.11782e-11 Iterations, force evaluations = 969 1938 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.1552 | 3.1552 | 3.1552 | 0.0 | 92.45 Neigh | 0.016004 | 0.016004 | 0.016004 | 0.0 | 0.47 Comm | 0.059563 | 0.059563 | 0.059563 | 0.0 | 1.75 Output | 0.00033331 | 0.00033331 | 0.00033331 | 0.0 | 0.01 Modify | 0.0018599 | 0.0018599 | 0.0018599 | 0.0 | 0.05 Other | | 0.1798 | | | 5.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5877 ave 5877 max 5877 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35750 ave 35750 max 35750 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35750 Ave neighs/atom = 308.19 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 : 424727 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 424727 -343.63664 -343.63664 -43.751638 53.175905 -16.914899 -167.51592 -343.63664 0 424800 -343.63679 -343.63679 -1.6737724 0.89549953 -2.059623 -3.8571936 -343.63679 0 424900 -343.63679 -343.63679 -1.146329 -0.27306181 -0.47957618 -2.6863491 -343.63679 0 425000 -343.6368 -343.6368 0.04034692 0.11008992 0.77249783 -0.76154699 -343.6368 0 425100 -343.6368 -343.6368 -0.30475065 -0.14539067 -0.33346957 -0.43539171 -343.6368 0 425200 -343.6368 -343.6368 -0.029540101 0.020964258 -0.13413077 0.024546211 -343.6368 0 425300 -343.6368 -343.6368 0.046326541 0.04934449 0.074281743 0.01535339 -343.6368 0 425356 -343.6368 -343.6368 0.0091554396 0.010698641 0.018103163 -0.0013354857 -343.6368 0 Loop time of 2.2571 on 1 procs for 629 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.636643917 -343.636795369 -343.636795369 Force two-norm initial, final = 0.223883 3.25069e-05 Force max component initial, final = 0.205977 2.22587e-05 Final line search alpha, max atom move = 1 2.22587e-05 Iterations, force evaluations = 629 1258 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.05 | 2.05 | 2.05 | 0.0 | 90.82 Neigh | 0.047945 | 0.047945 | 0.047945 | 0.0 | 2.12 Comm | 0.041142 | 0.041142 | 0.041142 | 0.0 | 1.82 Output | 0.00018692 | 0.00018692 | 0.00018692 | 0.0 | 0.01 Modify | 0.001179 | 0.001179 | 0.001179 | 0.0 | 0.05 Other | | 0.1167 | | | 5.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5877 ave 5877 max 5877 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35730 ave 35730 max 35730 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35730 Ave neighs/atom = 308.017 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 : 425356 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 425356 -343.68056 -343.68056 -84.074392 116.13312 -27.456651 -340.89964 -343.68056 0 425400 -343.68116 -343.68116 -12.351246 -25.834257 -9.757334 -1.4621471 -343.68116 0 425500 -343.68119 -343.68119 -0.11265474 0.10417514 1.1798583 -1.6219976 -343.68119 0 425600 -343.68119 -343.68119 0.30140225 0.55032351 0.21515105 0.13873219 -343.68119 0 425700 -343.68119 -343.68119 0.23010384 0.13584181 0.061919387 0.49255033 -343.68119 0 425800 -343.68119 -343.68119 0.18259434 0.3188222 0.33148492 -0.10252409 -343.68119 0 425900 -343.68119 -343.68119 0.0012195511 -0.0021173585 -0.010518595 0.016294607 -343.68119 0 426000 -343.68119 -343.68119 -0.0076345534 0.003079484 -0.0060107237 -0.019972421 -343.68119 0 426100 -343.68119 -343.68119 5.6120287e-05 0.00055755082 -0.00045765096 6.8461e-05 -343.68119 0 426200 -343.68119 -343.68119 -4.0174397e-09 -7.3118168e-09 -4.5418962e-09 -1.9860604e-10 -343.68119 0 426300 -343.68119 -343.68119 -1.7234025e-08 -4.4979407e-08 7.7197382e-09 -1.4442406e-08 -343.68119 0 426328 -343.68119 -343.68119 -2.0275632e-09 -3.0357261e-09 -7.1876439e-09 4.1406804e-09 -343.68119 0 Loop time of 3.48161 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 = -343.680555788 -343.681194545 -343.681194545 Force two-norm initial, final = 0.458395 1.27448e-11 Force max component initial, final = 0.419145 8.83673e-12 Final line search alpha, max atom move = 1 8.83673e-12 Iterations, force evaluations = 972 1944 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.1674 | 3.1674 | 3.1674 | 0.0 | 90.97 Neigh | 0.068849 | 0.068849 | 0.068849 | 0.0 | 1.98 Comm | 0.062959 | 0.062959 | 0.062959 | 0.0 | 1.81 Output | 0.0003345 | 0.0003345 | 0.0003345 | 0.0 | 0.01 Modify | 0.0018365 | 0.0018365 | 0.0018365 | 0.0 | 0.05 Other | | 0.1803 | | | 5.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5869 ave 5869 max 5869 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35750 ave 35750 max 35750 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35750 Ave neighs/atom = 308.19 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 : 426328 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 426328 -343.74745 -343.74745 -110.58343 188.90197 -15.214397 -505.43786 -343.74745 0 426400 -343.74884 -343.74884 -3.126795 -16.418702 1.7466572 5.2916596 -343.74884 0 426500 -343.74887 -343.74887 -1.5207012 -3.2481453 -0.6731596 -0.64079863 -343.74887 0 426600 -343.74888 -343.74888 -1.7761439 -1.7107118 -1.9978443 -1.6198756 -343.74888 0 426700 -343.74888 -343.74888 0.034820432 0.028017466 0.046354652 0.030089177 -343.74888 0 426800 -343.74888 -343.74888 -0.0024925305 0.0077637734 -0.0073165352 -0.0079248298 -343.74888 0 426816 -343.74888 -343.74888 -0.004920847 -0.0048552785 -0.04098059 0.031073328 -343.74888 0 Loop time of 1.8275 on 1 procs for 488 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 = -343.747446207 -343.748875723 -343.748875723 Force two-norm initial, final = 0.685012 6.53905e-05 Force max component initial, final = 0.621381 5.03756e-05 Final line search alpha, max atom move = 1 5.03756e-05 Iterations, force evaluations = 488 976 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5927 | 1.5927 | 1.5927 | 0.0 | 87.15 Neigh | 0.10608 | 0.10608 | 0.10608 | 0.0 | 5.80 Comm | 0.0366 | 0.0366 | 0.0366 | 0.0 | 2.00 Output | 0.00015402 | 0.00015402 | 0.00015402 | 0.0 | 0.01 Modify | 0.0009129 | 0.0009129 | 0.0009129 | 0.0 | 0.05 Other | | 0.09106 | | | 4.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5879 ave 5879 max 5879 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35723 ave 35723 max 35723 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35723 Ave neighs/atom = 307.957 Neighbor list builds = 92 Dangerous builds = 63 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 426816 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 426816 -343.836 -343.836 -146.67771 250.98203 -33.470849 -657.54433 -343.836 0 426900 -343.83845 -343.83845 -16.427231 -23.701948 -12.505631 -13.074114 -343.83845 0 427000 -343.83847 -343.83847 0.26817761 0.77701388 1.3134814 -1.2859624 -343.83847 0 427100 -343.83848 -343.83848 -0.32488844 -0.57211373 -0.5804195 0.17786793 -343.83848 0 427200 -343.83848 -343.83848 -0.028629939 0.0044089218 -0.023011615 -0.067287126 -343.83848 0 427300 -343.83848 -343.83848 -0.0078268276 -0.004592618 -0.00078795761 -0.018099907 -343.83848 0 427400 -343.83848 -343.83848 -0.031927937 -0.03658116 -0.044214652 -0.014987999 -343.83848 0 427500 -343.83848 -343.83848 0.0023813545 0.00061066539 -0.0034214143 0.0099548125 -343.83848 0 427570 -343.83848 -343.83848 6.276977e-05 -0.00023859034 0.00041069619 1.6203457e-05 -343.83848 0 Loop time of 2.76646 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 = -343.83600412 -343.838475548 -343.838475548 Force two-norm initial, final = 0.89428 1.66753e-06 Force max component initial, final = 0.808257 5.04763e-07 Final line search alpha, max atom move = 1 5.04763e-07 Iterations, force evaluations = 754 1508 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4532 | 2.4532 | 2.4532 | 0.0 | 88.68 Neigh | 0.11807 | 0.11807 | 0.11807 | 0.0 | 4.27 Comm | 0.05331 | 0.05331 | 0.05331 | 0.0 | 1.93 Output | 0.00018072 | 0.00018072 | 0.00018072 | 0.0 | 0.01 Modify | 0.0014269 | 0.0014269 | 0.0014269 | 0.0 | 0.05 Other | | 0.1403 | | | 5.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5872 ave 5872 max 5872 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35744 ave 35744 max 35744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35744 Ave neighs/atom = 308.138 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 : 427570 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 427570 -343.944 -343.944 -177.72425 298.67185 -41.287669 -790.55694 -343.944 0 427600 -343.94734 -343.94734 -7.3136777 0.94387721 2.7629773 -25.647887 -343.94734 0 427700 -343.94763 -343.94763 0.77562597 6.770211 2.9008875 -7.3442205 -343.94763 0 427800 -343.94764 -343.94764 -0.50003513 -1.0571489 -0.7141815 0.27122501 -343.94764 0 427900 -343.94764 -343.94764 -1.586881 -1.3687433 -1.1542625 -2.2376371 -343.94764 0 428000 -343.94764 -343.94764 0.41475399 0.30168939 0.49594019 0.44663237 -343.94764 0 428100 -343.94764 -343.94764 0.051274475 -0.0047435511 -0.062966314 0.22153329 -343.94764 0 428200 -343.94764 -343.94764 -0.2165229 -0.11354562 0.0092729861 -0.54529608 -343.94764 0 428300 -343.94764 -343.94764 -0.10067935 0.0093448258 -0.051932677 -0.2594502 -343.94764 0 428400 -343.94764 -343.94764 0.014380955 -0.028871885 0.039026346 0.032988403 -343.94764 0 428470 -343.94764 -343.94764 -0.015978624 0.032606199 -0.089863026 0.0093209564 -343.94764 0 Loop time of 3.23099 on 1 procs for 900 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.943996995 -343.947636988 -343.947636988 Force two-norm initial, final = 1.07404 0.000124083 Force max component initial, final = 0.971566 0.000110421 Final line search alpha, max atom move = 1 0.000110421 Iterations, force evaluations = 900 1800 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.9297 | 2.9297 | 2.9297 | 0.0 | 90.68 Neigh | 0.072963 | 0.072963 | 0.072963 | 0.0 | 2.26 Comm | 0.05917 | 0.05917 | 0.05917 | 0.0 | 1.83 Output | 0.00026226 | 0.00026226 | 0.00026226 | 0.0 | 0.01 Modify | 0.0017142 | 0.0017142 | 0.0017142 | 0.0 | 0.05 Other | | 0.1672 | | | 5.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5881 ave 5881 max 5881 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35744 ave 35744 max 35744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35744 Ave neighs/atom = 308.138 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 : 428470 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 428470 -344.06826 -344.06826 -211.09973 316.16099 -47.225279 -902.2349 -344.06826 0 428500 -344.0726 -344.0726 -22.675146 0.66386831 -61.70337 -6.9859368 -344.0726 0 428600 -344.07305 -344.07305 -7.4484834 -0.83379258 -12.500488 -9.0111699 -344.07305 0 428700 -344.07306 -344.07306 -0.49933947 0.94992365 -1.4902676 -0.95767441 -344.07306 0 428800 -344.07306 -344.07306 3.587803 6.6257027 1.891266 2.2464403 -344.07306 0 428900 -344.07306 -344.07306 -0.084786113 -0.11749369 -0.086371381 -0.050493264 -344.07306 0 429000 -344.07306 -344.07306 -0.023787845 -0.0090140239 -0.0075119872 -0.054837524 -344.07306 0 429028 -344.07306 -344.07306 -0.0033157457 0.0011078429 0.00053056285 -0.011585643 -344.07306 0 Loop time of 2.07113 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 = -344.068258875 -344.073058909 -344.073058909 Force two-norm initial, final = 1.21544 2.56296e-05 Force max component initial, final = 1.10855 1.42365e-05 Final line search alpha, max atom move = 1 1.42365e-05 Iterations, force evaluations = 558 1116 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8178 | 1.8178 | 1.8178 | 0.0 | 87.77 Neigh | 0.10712 | 0.10712 | 0.10712 | 0.0 | 5.17 Comm | 0.041035 | 0.041035 | 0.041035 | 0.0 | 1.98 Output | 0.00017977 | 0.00017977 | 0.00017977 | 0.0 | 0.01 Modify | 0.0010688 | 0.0010688 | 0.0010688 | 0.0 | 0.05 Other | | 0.1039 | | | 5.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5881 ave 5881 max 5881 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35763 ave 35763 max 35763 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35763 Ave neighs/atom = 308.302 Neighbor list builds = 94 Dangerous builds = 56 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 429028 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 429028 -344.20397 -344.20397 -226.80212 331.2557 -44.700682 -966.96137 -344.20397 0 429100 -344.20954 -344.20954 37.132561 18.738954 37.813393 54.845336 -344.20954 0 429200 -344.20961 -344.20961 -4.0842142 -7.7419061 -5.861699 1.3509625 -344.20961 0 429300 -344.20961 -344.20961 2.1050883 -2.9907011 3.7093303 5.5966356 -344.20961 0 429400 -344.20962 -344.20962 0.044375953 -0.38032942 0.037634656 0.47582262 -344.20962 0 429500 -344.20962 -344.20962 -0.036271257 0.013920194 0.084587355 -0.20732132 -344.20962 0 429600 -344.20962 -344.20962 -0.060597789 -0.06112126 -0.040081503 -0.080590603 -344.20962 0 429700 -344.20962 -344.20962 -0.0040360135 -0.0024869384 -0.0022498988 -0.0073712035 -344.20962 0 429800 -344.20962 -344.20962 -9.1211873e-07 -1.6520272e-06 -3.998689e-08 -1.0443422e-06 -344.20962 0 429894 -344.20962 -344.20962 -1.6954257e-08 -1.4037957e-08 -1.7728635e-08 -1.9096178e-08 -344.20962 0 Loop time of 3.18467 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 = -344.203972627 -344.209615505 -344.209615505 Force two-norm initial, final = 1.29973 5.01987e-11 Force max component initial, final = 1.18776 2.34597e-11 Final line search alpha, max atom move = 1 2.34597e-11 Iterations, force evaluations = 866 1732 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.8169 | 2.8169 | 2.8169 | 0.0 | 88.45 Neigh | 0.14271 | 0.14271 | 0.14271 | 0.0 | 4.48 Comm | 0.06188 | 0.06188 | 0.06188 | 0.0 | 1.94 Output | 0.0002811 | 0.0002811 | 0.0002811 | 0.0 | 0.01 Modify | 0.0016832 | 0.0016832 | 0.0016832 | 0.0 | 0.05 Other | | 0.1612 | | | 5.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5881 ave 5881 max 5881 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35795 ave 35795 max 35795 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35795 Ave neighs/atom = 308.578 Neighbor list builds = 126 Dangerous builds = 75 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 429894 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 429894 -344.34468 -344.34468 -225.39612 325.63145 -34.987543 -966.83226 -344.34468 0 429900 -344.3486 -344.3486 -207.62849 -217.72023 -369.0895 -36.075745 -344.3486 0 430000 -344.35054 -344.35054 0.77024232 -4.9583129 2.7884858 4.480554 -344.35054 0 430100 -344.35058 -344.35058 -5.0366387 -5.4935837 -1.4231499 -8.1931824 -344.35058 0 430200 -344.35058 -344.35058 0.33224659 -1.4130495 0.0033158978 2.4064734 -344.35058 0 430300 -344.35058 -344.35058 -0.01039617 -0.036886186 -0.029042797 0.034740472 -344.35058 0 430400 -344.35058 -344.35058 0.046655501 0.28371435 0.25009465 -0.39384249 -344.35058 0 430500 -344.35058 -344.35058 -0.018356553 -0.018349929 0.0020191746 -0.038738904 -344.35058 0 430600 -344.35058 -344.35058 0.020505303 0.01488141 0.01589244 0.030742058 -344.35058 0 430700 -344.35058 -344.35058 1.3996782e-05 7.9614634e-06 8.7363619e-06 2.5292522e-05 -344.35058 0 430710 -344.35058 -344.35058 1.0922007e-07 -1.6416064e-06 -2.3175375e-06 4.2868041e-06 -344.35058 0 Loop time of 3.07176 on 1 procs for 816 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -344.344680973 -344.350583258 -344.350583258 Force two-norm initial, final = 1.29875 6.84549e-09 Force max component initial, final = 1.18726 5.26493e-09 Final line search alpha, max atom move = 1 5.26493e-09 Iterations, force evaluations = 816 1632 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.6535 | 2.6535 | 2.6535 | 0.0 | 86.38 Neigh | 0.20138 | 0.20138 | 0.20138 | 0.0 | 6.56 Comm | 0.06294 | 0.06294 | 0.06294 | 0.0 | 2.05 Output | 0.00027394 | 0.00027394 | 0.00027394 | 0.0 | 0.01 Modify | 0.0015302 | 0.0015302 | 0.0015302 | 0.0 | 0.05 Other | | 0.1521 | | | 4.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5881 ave 5881 max 5881 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35822 ave 35822 max 35822 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35822 Ave neighs/atom = 308.81 Neighbor list builds = 178 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 : 430710 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 430710 -344.48162 -344.48162 -216.36445 294.79095 -15.964381 -927.91992 -344.48162 0 430800 -344.48706 -344.48706 -10.07303 17.60483 -12.508312 -35.315608 -344.48706 0 430900 -344.48716 -344.48716 0.67996945 0.074251881 0.68653483 1.2791216 -344.48716 0 431000 -344.48716 -344.48716 0.28215442 -0.72102998 1.0084857 0.55900754 -344.48716 0 431100 -344.48716 -344.48716 -0.091517727 -0.74621889 0.014044969 0.45762074 -344.48716 0 431191 -344.48716 -344.48716 -0.048627445 -0.04203384 -0.074831518 -0.029016977 -344.48716 0 Loop time of 1.79771 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 = -344.481615555 -344.487157761 -344.487157761 Force two-norm initial, final = 1.23958 0.000112954 Force max component initial, final = 1.13915 9.18495e-05 Final line search alpha, max atom move = 1 9.18495e-05 Iterations, force evaluations = 481 962 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5658 | 1.5658 | 1.5658 | 0.0 | 87.10 Neigh | 0.10512 | 0.10512 | 0.10512 | 0.0 | 5.85 Comm | 0.036178 | 0.036178 | 0.036178 | 0.0 | 2.01 Output | 0.00012898 | 0.00012898 | 0.00012898 | 0.0 | 0.01 Modify | 0.00090241 | 0.00090241 | 0.00090241 | 0.0 | 0.05 Other | | 0.08963 | | | 4.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5881 ave 5881 max 5881 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35846 ave 35846 max 35846 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35846 Ave neighs/atom = 309.017 Neighbor list builds = 93 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 : 431191 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 431191 -344.60455 -344.60455 -189.42548 238.78807 7.6296642 -814.69418 -344.60455 0 431200 -344.60774 -344.60774 -324.40051 -61.545069 -181.80883 -729.84762 -344.60774 0 431300 -344.60896 -344.60896 -1.5680621 4.6098797 -6.7188055 -2.5952606 -344.60896 0 431400 -344.60897 -344.60897 -2.5301306 -4.3828844 -2.4093424 -0.7981651 -344.60897 0 431500 -344.60897 -344.60897 -2.2799653 -2.816405 -3.093086 -0.93040498 -344.60897 0 431600 -344.60897 -344.60897 0.6185843 0.79597294 2.37491 -1.31513 -344.60897 0 431700 -344.60897 -344.60897 -0.082707748 -0.32541177 0.037267297 0.040021226 -344.60897 0 431800 -344.60897 -344.60897 0.11272085 0.1573473 0.086776192 0.094039051 -344.60897 0 431900 -344.60897 -344.60897 0.0043223611 0.041633143 -0.069834161 0.041168102 -344.60897 0 432000 -344.60897 -344.60897 -0.0016915513 -0.005536938 -0.002867813 0.0033300971 -344.60897 0 432076 -344.60897 -344.60897 3.1318487e-05 3.2292406e-05 2.3298591e-05 3.8364463e-05 -344.60897 0 Loop time of 3.2128 on 1 procs for 885 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -344.604553765 -344.608971991 -344.608971991 Force two-norm initial, final = 1.08232 9.86117e-08 Force max component initial, final = 0.999887 4.70927e-08 Final line search alpha, max atom move = 1 4.70927e-08 Iterations, force evaluations = 885 1770 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.8816 | 2.8816 | 2.8816 | 0.0 | 89.69 Neigh | 0.10405 | 0.10405 | 0.10405 | 0.0 | 3.24 Comm | 0.060472 | 0.060472 | 0.060472 | 0.0 | 1.88 Output | 0.00028515 | 0.00028515 | 0.00028515 | 0.0 | 0.01 Modify | 0.0016725 | 0.0016725 | 0.0016725 | 0.0 | 0.05 Other | | 0.1648 | | | 5.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5881 ave 5881 max 5881 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35862 ave 35862 max 35862 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35862 Ave neighs/atom = 309.155 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 : 432076 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 432076 -344.70267 -344.70267 -155.32016 147.21529 38.691121 -651.8669 -344.70267 0 432100 -344.70512 -344.70512 -7.0324467 -63.50607 -8.9634231 51.372153 -344.70512 0 432200 -344.70544 -344.70544 -5.0648173 -33.932249 31.414007 -12.67621 -344.70544 0 432300 -344.70546 -344.70546 -0.39258544 0.59033787 1.7635623 -3.5316565 -344.70546 0 432400 -344.70546 -344.70546 1.4156025 1.1452221 1.7989254 1.30266 -344.70546 0 432500 -344.70546 -344.70546 1.3779366 1.9494536 2.3110805 -0.12672443 -344.70546 0 432600 -344.70546 -344.70546 0.07138422 -0.019132597 0.24518564 -0.011900385 -344.70546 0 432700 -344.70546 -344.70546 -0.0037059413 0.019627043 0.016069479 -0.046814346 -344.70546 0 432800 -344.70546 -344.70546 0.0082760852 0.046395986 0.11203473 -0.13360246 -344.70546 0 432900 -344.70546 -344.70546 -0.0013283847 -0.0019287238 9.6895682e-05 -0.0021533261 -344.70546 0 432915 -344.70546 -344.70546 0.00065318834 0.0016069263 0.0027388224 -0.0023861837 -344.70546 0 Loop time of 3.05449 on 1 procs for 839 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -344.702669709 -344.705463157 -344.705463157 Force two-norm initial, final = 0.853868 5.08401e-06 Force max component initial, final = 0.799866 3.36013e-06 Final line search alpha, max atom move = 1 3.36013e-06 Iterations, force evaluations = 839 1678 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.7301 | 2.7301 | 2.7301 | 0.0 | 89.38 Neigh | 0.10861 | 0.10861 | 0.10861 | 0.0 | 3.56 Comm | 0.058006 | 0.058006 | 0.058006 | 0.0 | 1.90 Output | 0.00026393 | 0.00026393 | 0.00026393 | 0.0 | 0.01 Modify | 0.0015912 | 0.0015912 | 0.0015912 | 0.0 | 0.05 Other | | 0.1559 | | | 5.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5879 ave 5879 max 5879 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35858 ave 35858 max 35858 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35858 Ave neighs/atom = 309.121 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 : 432915 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 432915 -344.76605 -344.76605 -100.25302 38.262005 77.16003 -416.18109 -344.76605 0 433000 -344.76717 -344.76717 -11.579698 -14.831814 -31.501268 11.593987 -344.76717 0 433100 -344.76721 -344.76721 -1.0981239 -0.95172319 -0.26560415 -2.0770443 -344.76721 0 433200 -344.76721 -344.76721 -0.78816534 -0.48266554 -1.756117 -0.12571346 -344.76721 0 433300 -344.76721 -344.76721 -0.33402 -0.40650597 -1.12816 0.53260602 -344.76721 0 433400 -344.76721 -344.76721 -0.0022986315 0.048271402 0.017900571 -0.073067867 -344.76721 0 433500 -344.76721 -344.76721 -0.027075865 -0.036511143 -0.023058333 -0.021658118 -344.76721 0 433600 -344.76721 -344.76721 0.00074870064 0.0014932123 -0.0040039637 0.0047568533 -344.76721 0 433700 -344.76721 -344.76721 1.1348921e-07 2.1230067e-07 2.4847848e-07 -1.2031153e-07 -344.76721 0 433800 -344.76721 -344.76721 -1.8877684e-08 4.0612153e-09 -3.2645658e-08 -2.804861e-08 -344.76721 0 433896 -344.76721 -344.76721 -2.1564121e-09 -3.0645093e-09 -2.8070305e-10 -3.124024e-09 -344.76721 0 Loop time of 3.64814 on 1 procs for 981 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -344.766046772 -344.767212436 -344.767212436 Force two-norm initial, final = 0.542974 7.00936e-12 Force max component initial, final = 0.510582 3.83298e-12 Final line search alpha, max atom move = 1 3.83298e-12 Iterations, force evaluations = 981 1962 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.1903 | 3.1903 | 3.1903 | 0.0 | 87.45 Neigh | 0.19996 | 0.19996 | 0.19996 | 0.0 | 5.48 Comm | 0.072867 | 0.072867 | 0.072867 | 0.0 | 2.00 Output | 0.00027537 | 0.00027537 | 0.00027537 | 0.0 | 0.01 Modify | 0.0018632 | 0.0018632 | 0.0018632 | 0.0 | 0.05 Other | | 0.1829 | | | 5.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5878 ave 5878 max 5878 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35870 ave 35870 max 35870 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35870 Ave neighs/atom = 309.224 Neighbor list builds = 177 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 : 433896 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 433896 -344.78814 -344.78814 -35.051917 -75.271009 111.56993 -141.45467 -344.78814 0 433900 -344.78821 -344.78821 150.96156 132.74449 174.54124 145.59896 -344.78821 0 434000 -344.78831 -344.78831 -1.1872658 -0.37607647 0.82560162 -4.0113226 -344.78831 0 434100 -344.78831 -344.78831 -1.1242599 -2.1039156 -2.2891934 1.0203293 -344.78831 0 434200 -344.78831 -344.78831 1.421347 2.4017361 0.70681561 1.1554891 -344.78831 0 434300 -344.78831 -344.78831 -0.45806974 -0.62858722 -0.37857082 -0.36705118 -344.78831 0 434400 -344.78831 -344.78831 0.016058843 0.013131805 0.0038075116 0.031237211 -344.78831 0 434428 -344.78831 -344.78831 0.12314999 0.15108142 0.068787617 0.14958095 -344.78831 0 Loop time of 1.91664 on 1 procs for 532 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -344.788135966 -344.788314756 -344.788314756 Force two-norm initial, final = 0.246609 0.000277932 Force max component initial, final = 0.173522 0.000185332 Final line search alpha, max atom move = 1 0.000185332 Iterations, force evaluations = 532 1064 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7312 | 1.7312 | 1.7312 | 0.0 | 90.33 Neigh | 0.049608 | 0.049608 | 0.049608 | 0.0 | 2.59 Comm | 0.03551 | 0.03551 | 0.03551 | 0.0 | 1.85 Output | 0.000175 | 0.000175 | 0.000175 | 0.0 | 0.01 Modify | 0.0010216 | 0.0010216 | 0.0010216 | 0.0 | 0.05 Other | | 0.09908 | | | 5.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5886 ave 5886 max 5886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35870 ave 35870 max 35870 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35870 Ave neighs/atom = 309.224 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 : 434428 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 434428 -344.76812 -344.76812 28.009545 -198.50638 146.30812 136.2269 -344.76812 0 434500 -344.76831 -344.76831 -1.583972 -0.93724053 -0.49032387 -3.3243515 -344.76831 0 434600 -344.76831 -344.76831 0.5959742 0.0036744334 -0.4515753 2.2358235 -344.76831 0 434700 -344.76831 -344.76831 -0.89371443 0.063236848 0.41801597 -3.1623961 -344.76831 0 434800 -344.76831 -344.76831 0.38162771 0.85098697 -0.87685062 1.1707468 -344.76831 0 434900 -344.76831 -344.76831 0.020213118 0.067035121 -0.0093628087 0.0029670428 -344.76831 0 434962 -344.76831 -344.76831 0.012601282 0.0087103843 0.02878379 0.00030967307 -344.76831 0 Loop time of 1.91022 on 1 procs for 534 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -344.768123017 -344.768310402 -344.768310402 Force two-norm initial, final = 0.350249 6.56123e-05 Force max component initial, final = 0.243498 3.53045e-05 Final line search alpha, max atom move = 1 3.53045e-05 Iterations, force evaluations = 534 1068 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7392 | 1.7392 | 1.7392 | 0.0 | 91.05 Neigh | 0.036183 | 0.036183 | 0.036183 | 0.0 | 1.89 Comm | 0.034683 | 0.034683 | 0.034683 | 0.0 | 1.82 Output | 0.00015593 | 0.00015593 | 0.00015593 | 0.0 | 0.01 Modify | 0.0010164 | 0.0010164 | 0.0010164 | 0.0 | 0.05 Other | | 0.09895 | | | 5.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5886 ave 5886 max 5886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35886 ave 35886 max 35886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35886 Ave neighs/atom = 309.362 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 : 434962 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 434962 -344.71128 -344.71128 96.666897 -288.31748 176.03863 402.27955 -344.71128 0 435000 -344.71227 -344.71227 -10.519437 -39.63863 40.351142 -32.270822 -344.71227 0 435100 -344.71236 -344.71236 -4.8267219 -6.627478 -3.6806724 -4.1720152 -344.71236 0 435200 -344.71236 -344.71236 0.38961349 0.66200597 0.71493445 -0.20809996 -344.71236 0 435300 -344.71236 -344.71236 0.33740948 0.020755894 -0.027496688 1.0189692 -344.71236 0 435400 -344.71236 -344.71236 -0.02679509 -0.014516925 -0.040726191 -0.025142153 -344.71236 0 435500 -344.71236 -344.71236 -0.0020942759 -0.0013484602 -0.0004460856 -0.0044882819 -344.71236 0 435600 -344.71236 -344.71236 -8.1715867e-06 -1.0902295e-05 -1.1784732e-05 -1.8277326e-06 -344.71236 0 435700 -344.71236 -344.71236 -8.657389e-08 -6.5424335e-08 -4.3672304e-08 -1.5062503e-07 -344.71236 0 435796 -344.71236 -344.71236 -2.5351236e-09 -4.2429742e-09 1.8149618e-09 -5.1773584e-09 -344.71236 0 Loop time of 2.99632 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 = -344.71128364 -344.712359666 -344.712359666 Force two-norm initial, final = 0.66023 1.40219e-11 Force max component initial, final = 0.493471 6.35047e-12 Final line search alpha, max atom move = 1 6.35047e-12 Iterations, force evaluations = 834 1668 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.7117 | 2.7117 | 2.7117 | 0.0 | 90.50 Neigh | 0.072265 | 0.072265 | 0.072265 | 0.0 | 2.41 Comm | 0.055358 | 0.055358 | 0.055358 | 0.0 | 1.85 Output | 0.00022817 | 0.00022817 | 0.00022817 | 0.0 | 0.01 Modify | 0.0016077 | 0.0016077 | 0.0016077 | 0.0 | 0.05 Other | | 0.1551 | | | 5.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5886 ave 5886 max 5886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35878 ave 35878 max 35878 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35878 Ave neighs/atom = 309.293 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 : 435796 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 435796 -344.62703 -344.62703 143.64675 -361.86733 190.37887 602.4287 -344.62703 0 435800 -344.62817 -344.62817 -648.21535 -962.8097 -741.91102 -239.92534 -344.62817 0 435900 -344.62926 -344.62926 -9.5949081 -15.6161 -6.2270379 -6.941586 -344.62926 0 436000 -344.62928 -344.62928 -1.9275804 -4.201058 -0.64214758 -0.93953559 -344.62928 0 436100 -344.62928 -344.62928 -1.2242593 0.75727989 -0.68210541 -3.7479523 -344.62928 0 436200 -344.62928 -344.62928 0.25432549 0.53010415 0.17670418 0.056168125 -344.62928 0 436300 -344.62928 -344.62928 0.12696766 0.19271374 0.075617033 0.1125722 -344.62928 0 436400 -344.62928 -344.62928 -0.04118961 -0.016282218 -0.059617499 -0.047669115 -344.62928 0 436500 -344.62928 -344.62928 0.021417167 -0.24599603 0.16380137 0.14644616 -344.62928 0 436515 -344.62928 -344.62928 0.010060211 0.0069992191 0.0031702732 0.020011142 -344.62928 0 Loop time of 2.63618 on 1 procs for 719 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -344.627026564 -344.629282562 -344.629282562 Force two-norm initial, final = 0.918139 3.39206e-05 Force max component initial, final = 0.739067 2.4547e-05 Final line search alpha, max atom move = 1 2.4547e-05 Iterations, force evaluations = 719 1438 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3386 | 2.3386 | 2.3386 | 0.0 | 88.71 Neigh | 0.11075 | 0.11075 | 0.11075 | 0.0 | 4.20 Comm | 0.051109 | 0.051109 | 0.051109 | 0.0 | 1.94 Output | 0.00022793 | 0.00022793 | 0.00022793 | 0.0 | 0.01 Modify | 0.001359 | 0.001359 | 0.001359 | 0.0 | 0.05 Other | | 0.1341 | | | 5.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5886 ave 5886 max 5886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35874 ave 35874 max 35874 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35874 Ave neighs/atom = 309.259 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 : 436515 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 436515 -344.55888 -344.55888 123.5916 11.467413 -131.95801 491.2654 -344.55888 0 436600 -344.56034 -344.56034 1.2211809 -1.8066473 5.5662142 -0.096024302 -344.56034 0 436700 -344.56035 -344.56035 -1.9144099 -1.6917869 -1.7148888 -2.3365538 -344.56035 0 436800 -344.56035 -344.56035 0.51603356 -0.16128225 0.080789876 1.628593 -344.56035 0 436900 -344.56035 -344.56035 -0.38871515 -0.71775262 -0.76433412 0.3159413 -344.56035 0 436977 -344.56035 -344.56035 -0.015599661 0.0099959622 -0.039617536 -0.01717741 -344.56035 0 Loop time of 1.70514 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 = -344.558878864 -344.56034563 -344.56034563 Force two-norm initial, final = 0.6483 5.52309e-05 Force max component initial, final = 0.602782 4.86211e-05 Final line search alpha, max atom move = 1 4.86211e-05 Iterations, force evaluations = 462 924 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5023 | 1.5023 | 1.5023 | 0.0 | 88.11 Neigh | 0.084958 | 0.084958 | 0.084958 | 0.0 | 4.98 Comm | 0.032908 | 0.032908 | 0.032908 | 0.0 | 1.93 Output | 0.00011802 | 0.00011802 | 0.00011802 | 0.0 | 0.01 Modify | 0.00086474 | 0.00086474 | 0.00086474 | 0.0 | 0.05 Other | | 0.08395 | | | 4.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5724 ave 5724 max 5724 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35882 ave 35882 max 35882 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35882 Ave neighs/atom = 309.328 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 : 436977 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 436977 -344.44649 -344.44649 181.72925 -405.58769 161.97697 788.79846 -344.44649 0 437000 -344.44986 -344.44986 -16.3466 137.53814 -34.329805 -152.24813 -344.44986 0 437100 -344.45029 -344.45029 -0.21007368 -1.9254789 -11.551029 12.846287 -344.45029 0 437200 -344.45031 -344.45031 3.9334768 3.110336 5.646662 3.0434322 -344.45031 0 437300 -344.45031 -344.45031 0.11922897 1.8733974 0.073704277 -1.5894147 -344.45031 0 437400 -344.45031 -344.45031 0.091263015 0.2019689 0.14227792 -0.070457769 -344.45031 0 437500 -344.45031 -344.45031 -0.0086571297 -0.037371212 -0.028614336 0.040014158 -344.45031 0 437600 -344.45031 -344.45031 -0.0015343892 -0.0038721745 -0.012200224 0.01146923 -344.45031 0 437700 -344.45031 -344.45031 -8.4473542e-08 2.7597713e-07 -1.7829995e-06 1.2536017e-06 -344.45031 0 437800 -344.45031 -344.45031 5.3636707e-10 1.8413766e-08 2.8544261e-08 -4.5348926e-08 -344.45031 0 437866 -344.45031 -344.45031 2.2333613e-08 1.1728395e-08 1.9219266e-08 3.6053177e-08 -344.45031 0 Loop time of 3.23756 on 1 procs for 889 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -344.446486364 -344.450311839 -344.450311839 Force two-norm initial, final = 1.14215 5.28658e-11 Force max component initial, final = 0.967983 4.42369e-11 Final line search alpha, max atom move = 1 4.42369e-11 Iterations, force evaluations = 889 1778 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.8877 | 2.8877 | 2.8877 | 0.0 | 89.19 Neigh | 0.1259 | 0.1259 | 0.1259 | 0.0 | 3.89 Comm | 0.060691 | 0.060691 | 0.060691 | 0.0 | 1.87 Output | 0.00028539 | 0.00028539 | 0.00028539 | 0.0 | 0.01 Modify | 0.0016828 | 0.0016828 | 0.0016828 | 0.0 | 0.05 Other | | 0.1613 | | | 4.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5724 ave 5724 max 5724 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35850 ave 35850 max 35850 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35850 Ave neighs/atom = 309.052 Neighbor list builds = 112 Dangerous builds = 67 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 437866 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 437866 -344.33279 -344.33279 189.62475 -402.01862 150.76593 820.12693 -344.33279 0 437900 -344.33654 -344.33654 23.916327 -41.749252 107.32427 6.1739667 -344.33654 0 438000 -344.33681 -344.33681 0.56900797 1.9948982 -0.84237414 0.55449981 -344.33681 0 438100 -344.33683 -344.33683 -0.57341385 -0.87564503 0.25617354 -1.10077 -344.33683 0 438200 -344.33683 -344.33683 -1.2118743 -0.70251732 0.23732666 -3.1704321 -344.33683 0 438300 -344.33683 -344.33683 -0.2929656 -0.48832888 -0.45609039 0.065522477 -344.33683 0 438400 -344.33683 -344.33683 -0.0087078869 -0.0068610836 -0.011554396 -0.0077081811 -344.33683 0 438500 -344.33683 -344.33683 0.00052117159 0.00084028177 0.00054738852 0.00017584447 -344.33683 0 438600 -344.33683 -344.33683 -9.1305104e-07 5.4980455e-05 -5.5612416e-05 -2.1071925e-06 -344.33683 0 438638 -344.33683 -344.33683 2.1248155e-08 1.6328248e-08 2.5621184e-08 2.1795034e-08 -344.33683 0 Loop time of 2.81118 on 1 procs for 772 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -344.332794386 -344.336826308 -344.336826308 Force two-norm initial, final = 1.17348 6.47375e-11 Force max component initial, final = 1.00664 3.14504e-11 Final line search alpha, max atom move = 1 3.14504e-11 Iterations, force evaluations = 772 1544 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5087 | 2.5087 | 2.5087 | 0.0 | 89.24 Neigh | 0.10775 | 0.10775 | 0.10775 | 0.0 | 3.83 Comm | 0.052834 | 0.052834 | 0.052834 | 0.0 | 1.88 Output | 0.00025892 | 0.00025892 | 0.00025892 | 0.0 | 0.01 Modify | 0.0014567 | 0.0014567 | 0.0014567 | 0.0 | 0.05 Other | | 0.1402 | | | 4.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5724 ave 5724 max 5724 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35838 ave 35838 max 35838 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35838 Ave neighs/atom = 308.948 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 : 438638 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 438638 -344.22447 -344.22447 185.14753 -380.0944 140.50207 795.0349 -344.22447 0 438700 -344.22807 -344.22807 -3.1085739 13.303872 -14.025967 -8.603626 -344.22807 0 438800 -344.22819 -344.22819 0.4200165 0.24663053 1.8438288 -0.83040987 -344.22819 0 438900 -344.22819 -344.22819 -1.2845586 0.36073335 -2.2842567 -1.9301526 -344.22819 0 439000 -344.22819 -344.22819 -0.0068795788 -0.1093713 -0.16762724 0.25635981 -344.22819 0 439100 -344.22819 -344.22819 -0.023431437 -0.028202655 -0.021417938 -0.020673719 -344.22819 0 439200 -344.22819 -344.22819 0.01194086 0.0096131451 0.015835909 0.010373526 -344.22819 0 439300 -344.22819 -344.22819 -0.0008921735 -0.0030968461 -0.00065554295 0.0010758685 -344.22819 0 439400 -344.22819 -344.22819 -0.00041205886 -0.00038751019 -0.00041440033 -0.00043426607 -344.22819 0 439500 -344.22819 -344.22819 -3.96872e-08 1.060703e-08 -2.2339851e-09 -1.2743465e-07 -344.22819 0 439591 -344.22819 -344.22819 -4.4872878e-09 -6.7718871e-09 -8.8189123e-09 2.1289359e-09 -344.22819 0 Loop time of 3.44463 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 = -344.224467707 -344.228192684 -344.228192684 Force two-norm initial, final = 1.13102 1.52453e-11 Force max component initial, final = 0.976047 1.08279e-11 Final line search alpha, max atom move = 1 1.08279e-11 Iterations, force evaluations = 953 1906 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.0964 | 3.0964 | 3.0964 | 0.0 | 89.89 Neigh | 0.10985 | 0.10985 | 0.10985 | 0.0 | 3.19 Comm | 0.063764 | 0.063764 | 0.063764 | 0.0 | 1.85 Output | 0.00032902 | 0.00032902 | 0.00032902 | 0.0 | 0.01 Modify | 0.0018055 | 0.0018055 | 0.0018055 | 0.0 | 0.05 Other | | 0.1725 | | | 5.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5716 ave 5716 max 5716 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35803 ave 35803 max 35803 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35803 Ave neighs/atom = 308.647 Neighbor list builds = 98 Dangerous builds = 55 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 439591 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 439591 -344.12837 -344.12837 161.03819 -345.8903 119.79432 709.21054 -344.12837 0 439600 -344.13068 -344.13068 -50.441381 -143.61106 -12.623186 4.9101 -344.13068 0 439700 -344.13129 -344.13129 0.86202297 1.1133139 0.93175014 0.54100482 -344.13129 0 439800 -344.1313 -344.1313 -0.5212258 0.87724253 -2.0487344 -0.39218552 -344.1313 0 439900 -344.1313 -344.1313 0.84547985 1.3165943 1.8654657 -0.64562043 -344.1313 0 440000 -344.1313 -344.1313 -0.198933 -0.61809549 -0.10756185 0.12885833 -344.1313 0 440100 -344.1313 -344.1313 -0.00013131746 0.16164538 -0.10472478 -0.057314552 -344.1313 0 440200 -344.1313 -344.1313 -0.022648607 -0.0070696649 -0.027358857 -0.033517299 -344.1313 0 440300 -344.1313 -344.1313 -0.00123255 -0.014425654 -0.0018645817 0.012592585 -344.1313 0 440356 -344.1313 -344.1313 -0.00031586309 -0.00026898383 -0.00027775033 -0.00040085511 -344.1313 0 Loop time of 2.77586 on 1 procs for 765 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -344.128371175 -344.131297174 -344.131297174 Force two-norm initial, final = 1.01159 1.89924e-06 Force max component initial, final = 0.870874 4.92181e-07 Final line search alpha, max atom move = 1 4.92181e-07 Iterations, force evaluations = 765 1530 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4886 | 2.4886 | 2.4886 | 0.0 | 89.65 Neigh | 0.094876 | 0.094876 | 0.094876 | 0.0 | 3.42 Comm | 0.05162 | 0.05162 | 0.05162 | 0.0 | 1.86 Output | 0.00026989 | 0.00026989 | 0.00026989 | 0.0 | 0.01 Modify | 0.0014279 | 0.0014279 | 0.0014279 | 0.0 | 0.05 Other | | 0.139 | | | 5.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5724 ave 5724 max 5724 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35798 ave 35798 max 35798 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35798 Ave neighs/atom = 308.603 Neighbor list builds = 84 Dangerous builds = 50 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 440356 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 440356 -344.04885 -344.04885 143.16643 -281.85755 98.814956 612.54187 -344.04885 0 440400 -344.05079 -344.05079 19.85176 -8.4625085 43.880201 24.137588 -344.05079 0 440500 -344.0509 -344.0509 -18.287435 -21.992062 -18.016255 -14.853986 -344.0509 0 440600 -344.05092 -344.05092 -0.5123391 0.9154113 -3.3045731 0.85214447 -344.05092 0 440700 -344.05092 -344.05092 0.68977144 0.93359228 0.92706993 0.20865211 -344.05092 0 440800 -344.05092 -344.05092 -0.025046857 0.030118905 0.052005365 -0.15726484 -344.05092 0 440900 -344.05092 -344.05092 -0.069604362 -0.27067888 0.087266086 -0.025400297 -344.05092 0 441000 -344.05092 -344.05092 -0.015273281 -0.037551543 0.045052158 -0.053320459 -344.05092 0 441060 -344.05092 -344.05092 -0.029373953 -0.078136404 0.026441826 -0.036427282 -344.05092 0 Loop time of 2.66458 on 1 procs for 704 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -344.0488512 -344.050922852 -344.050922852 Force two-norm initial, final = 0.862675 0.000111476 Force max component initial, final = 0.752314 9.59976e-05 Final line search alpha, max atom move = 1 9.59976e-05 Iterations, force evaluations = 704 1408 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2885 | 2.2885 | 2.2885 | 0.0 | 85.88 Neigh | 0.19196 | 0.19196 | 0.19196 | 0.0 | 7.20 Comm | 0.054435 | 0.054435 | 0.054435 | 0.0 | 2.04 Output | 0.00020909 | 0.00020909 | 0.00020909 | 0.0 | 0.01 Modify | 0.0013485 | 0.0013485 | 0.0013485 | 0.0 | 0.05 Other | | 0.1282 | | | 4.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5724 ave 5724 max 5724 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35822 ave 35822 max 35822 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35822 Ave neighs/atom = 308.81 Neighbor list builds = 170 Dangerous builds = 106 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 441060 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 441060 -343.98896 -343.98896 115.28237 -206.03879 81.241026 470.64488 -343.98896 0 441100 -343.9901 -343.9901 58.546304 48.978225 43.135594 83.525092 -343.9901 0 441200 -343.99017 -343.99017 4.1480758 7.710634 7.2106922 -2.4770988 -343.99017 0 441300 -343.99017 -343.99017 -0.67410415 0.28741615 -0.61270945 -1.6970192 -343.99017 0 441400 -343.99017 -343.99017 -0.20183116 -0.052795348 -0.068430594 -0.48426753 -343.99017 0 441500 -343.99017 -343.99017 0.34889761 0.7166742 0.36078859 -0.030769957 -343.99017 0 441600 -343.99017 -343.99017 -0.088030401 -0.2125413 0.035023648 -0.086573556 -343.99017 0 441700 -343.99017 -343.99017 0.00048478293 -0.0067832388 -0.015086815 0.023324402 -343.99017 0 441800 -343.99017 -343.99017 9.3916567e-05 -0.00015376662 -0.00012411535 0.00055963167 -343.99017 0 441900 -343.99017 -343.99017 3.2229928e-08 -5.3588343e-07 5.4576966e-07 8.6803552e-08 -343.99017 0 441994 -343.99017 -343.99017 -1.3689804e-08 9.3815403e-08 -2.8733286e-08 -1.0615153e-07 -343.99017 0 Loop time of 3.37563 on 1 procs for 934 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.988961763 -343.990170295 -343.990170295 Force two-norm initial, final = 0.658327 1.80563e-10 Force max component initial, final = 0.578136 1.30389e-10 Final line search alpha, max atom move = 1 1.30389e-10 Iterations, force evaluations = 934 1868 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.0369 | 3.0369 | 3.0369 | 0.0 | 89.97 Neigh | 0.10456 | 0.10456 | 0.10456 | 0.0 | 3.10 Comm | 0.062322 | 0.062322 | 0.062322 | 0.0 | 1.85 Output | 0.00030804 | 0.00030804 | 0.00030804 | 0.0 | 0.01 Modify | 0.0017962 | 0.0017962 | 0.0017962 | 0.0 | 0.05 Other | | 0.1697 | | | 5.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5732 ave 5732 max 5732 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35798 ave 35798 max 35798 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35798 Ave neighs/atom = 308.603 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 : 441994 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 441994 -343.95056 -343.95056 68.765836 -132.73146 46.025609 293.00336 -343.95056 0 442000 -343.95089 -343.95089 12.760883 17.704831 -1.993605 22.571422 -343.95089 0 442100 -343.95105 -343.95105 3.4234991 2.555459 4.5099911 3.2050472 -343.95105 0 442200 -343.95105 -343.95105 -0.80885514 -1.1979694 0.020164754 -1.2487608 -343.95105 0 442300 -343.95105 -343.95105 -0.051767012 -0.47235903 0.57568996 -0.25863196 -343.95105 0 442400 -343.95105 -343.95105 0.24620903 0.013359458 0.10302368 0.62224395 -343.95105 0 442500 -343.95105 -343.95105 0.25693555 0.13624081 0.11774855 0.51681727 -343.95105 0 442600 -343.95105 -343.95105 0.26095777 0.094532497 0.1255324 0.56280843 -343.95105 0 442700 -343.95105 -343.95105 0.25907305 0.37369115 0.39321394 0.010314053 -343.95105 0 442800 -343.95105 -343.95105 0.14466789 0.18478317 0.18334118 0.065879313 -343.95105 0 442900 -343.95105 -343.95105 -0.0076539888 -0.010690401 -0.0098448956 -0.0024266697 -343.95105 0 443000 -343.95105 -343.95105 0.0082186223 0.017103789 -0.0064297319 0.01398181 -343.95105 0 443100 -343.95105 -343.95105 -0.0035050125 -0.002848137 -0.0031059889 -0.0045609115 -343.95105 0 443200 -343.95105 -343.95105 -1.4213132e-08 5.3453338e-08 -9.4733984e-08 -1.3587494e-09 -343.95105 0 443216 -343.95105 -343.95105 -8.8131194e-08 -4.727893e-08 -1.6997427e-07 -4.7140382e-08 -343.95105 0 Loop time of 4.34588 on 1 procs for 1222 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.950557388 -343.951049914 -343.951049914 Force two-norm initial, final = 0.411967 2.24858e-10 Force max component initial, final = 0.359973 2.08833e-10 Final line search alpha, max atom move = 1 2.08833e-10 Iterations, force evaluations = 1222 2444 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.9814 | 3.9814 | 3.9814 | 0.0 | 91.61 Neigh | 0.063515 | 0.063515 | 0.063515 | 0.0 | 1.46 Comm | 0.076398 | 0.076398 | 0.076398 | 0.0 | 1.76 Output | 0.00043178 | 0.00043178 | 0.00043178 | 0.0 | 0.01 Modify | 0.0022976 | 0.0022976 | 0.0022976 | 0.0 | 0.05 Other | | 0.2219 | | | 5.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5724 ave 5724 max 5724 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35822 ave 35822 max 35822 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35822 Ave neighs/atom = 308.81 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 : 443216 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 443216 -343.93473 -343.93473 15.779069 -67.391025 9.3854229 105.34281 -343.93473 0 443300 -343.93482 -343.93482 5.240998 9.8034522 3.2372471 2.6822947 -343.93482 0 443400 -343.93482 -343.93482 -1.5669568 -1.6106092 -0.99318866 -2.0970724 -343.93482 0 443500 -343.93482 -343.93482 0.26431999 0.082334951 0.34475366 0.36587136 -343.93482 0 443600 -343.93482 -343.93482 -0.038224472 -0.015293864 -0.11022144 0.010841892 -343.93482 0 443700 -343.93482 -343.93482 0.0050559276 0.00033124758 0.0069567747 0.0078797605 -343.93482 0 443733 -343.93482 -343.93482 0.00014294916 0.00056189953 -0.00030335906 0.00017030701 -343.93482 0 Loop time of 1.84305 on 1 procs for 517 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.934733495 -343.934824277 -343.934824277 Force two-norm initial, final = 0.160207 1.25882e-06 Force max component initial, final = 0.129431 6.90443e-07 Final line search alpha, max atom move = 1 6.90443e-07 Iterations, force evaluations = 517 1034 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6913 | 1.6913 | 1.6913 | 0.0 | 91.76 Neigh | 0.024951 | 0.024951 | 0.024951 | 0.0 | 1.35 Comm | 0.032196 | 0.032196 | 0.032196 | 0.0 | 1.75 Output | 0.00014544 | 0.00014544 | 0.00014544 | 0.0 | 0.01 Modify | 0.00097513 | 0.00097513 | 0.00097513 | 0.0 | 0.05 Other | | 0.09351 | | | 5.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5724 ave 5724 max 5724 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35818 ave 35818 max 35818 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35818 Ave neighs/atom = 308.776 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 : 443733 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 443733 -343.94215 -343.94215 -8.3557316 31.511244 -3.5005512 -53.077888 -343.94215 0 443800 -343.94218 -343.94218 0.25431701 3.7829456 -0.12859701 -2.8913975 -343.94218 0 443900 -343.94218 -343.94218 -0.3791514 -1.5580298 -1.2998137 1.7203894 -343.94218 0 444000 -343.94218 -343.94218 -1.7666945 -2.4874806 -2.2162981 -0.5963047 -343.94218 0 444100 -343.94218 -343.94218 0.11632409 -0.038902301 0.23243749 0.15543708 -343.94218 0 444180 -343.94218 -343.94218 -0.065089146 -0.062395899 -0.051222787 -0.081648751 -343.94218 0 Loop time of 1.58619 on 1 procs for 447 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -343.94215022 -343.942181047 -343.942181047 Force two-norm initial, final = 0.0797704 0.000171281 Force max component initial, final = 0.0652134 0.000100323 Final line search alpha, max atom move = 0.25 2.50807e-05 Iterations, force evaluations = 447 896 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4609 | 1.4609 | 1.4609 | 0.0 | 92.10 Neigh | 0.015875 | 0.015875 | 0.015875 | 0.0 | 1.00 Comm | 0.027397 | 0.027397 | 0.027397 | 0.0 | 1.73 Output | 0.00011635 | 0.00011635 | 0.00011635 | 0.0 | 0.01 Modify | 0.00082684 | 0.00082684 | 0.00082684 | 0.0 | 0.05 Other | | 0.08105 | | | 5.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5724 ave 5724 max 5724 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35802 ave 35802 max 35802 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35802 Ave neighs/atom = 308.638 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 : 444180 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 444180 -343.97262 -343.97262 -53.058409 107.1079 -31.828364 -234.45476 -343.97262 0 444200 -343.97289 -343.97289 -10.341701 -18.974742 -20.836978 8.7866166 -343.97289 0 444300 -343.97292 -343.97292 0.67992337 7.9403929 -9.3537186 3.4530959 -343.97292 0 444400 -343.97292 -343.97292 1.0567296 1.7847856 0.48513592 0.90026725 -343.97292 0 444500 -343.97292 -343.97292 -0.21720956 -0.063248144 0.017015356 -0.60539589 -343.97292 0 444600 -343.97292 -343.97292 0.39050578 0.57686021 0.3377484 0.25690872 -343.97292 0 444700 -343.97292 -343.97292 -0.011238065 -0.010760555 -0.007903765 -0.015049875 -343.97292 0 444792 -343.97292 -343.97292 -0.017129697 -0.016631078 -0.01212912 -0.022628892 -343.97292 0 Loop time of 2.18819 on 1 procs for 612 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.972619299 -343.972924469 -343.972924469 Force two-norm initial, final = 0.328548 4.21078e-05 Force max component initial, final = 0.288069 2.78045e-05 Final line search alpha, max atom move = 1 2.78045e-05 Iterations, force evaluations = 612 1224 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9939 | 1.9939 | 1.9939 | 0.0 | 91.12 Neigh | 0.043155 | 0.043155 | 0.043155 | 0.0 | 1.97 Comm | 0.039071 | 0.039071 | 0.039071 | 0.0 | 1.79 Output | 0.00019121 | 0.00019121 | 0.00019121 | 0.0 | 0.01 Modify | 0.0011487 | 0.0011487 | 0.0011487 | 0.0 | 0.05 Other | | 0.1107 | | | 5.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5716 ave 5716 max 5716 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35770 ave 35770 max 35770 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35770 Ave neighs/atom = 308.362 Neighbor list builds = 38 Dangerous builds = 20 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 444792 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 444792 -344.02507 -344.02507 -86.197341 182.62837 -59.273984 -381.94641 -344.02507 0 444800 -344.02566 -344.02566 4.5687186 27.876211 -35.905839 21.735784 -344.02566 0 444900 -344.02591 -344.02591 10.062874 7.9011841 2.7625023 19.524937 -344.02591 0 445000 -344.02593 -344.02593 0.32615202 -1.7162856 -0.22381434 2.918556 -344.02593 0 445100 -344.02593 -344.02593 -0.1217726 -0.055139132 0.062836204 -0.37301486 -344.02593 0 445200 -344.02593 -344.02593 -0.20048131 -0.034663547 -0.42641942 -0.14036098 -344.02593 0 445300 -344.02593 -344.02593 0.03005448 0.066325579 0.040879721 -0.01704186 -344.02593 0 445400 -344.02593 -344.02593 -0.00079069073 0.0013889046 0.0021257576 -0.0058867345 -344.02593 0 445500 -344.02593 -344.02593 1.5116149e-07 -8.6935455e-08 -1.1932559e-05 1.2472979e-05 -344.02593 0 445509 -344.02593 -344.02593 3.6991532e-07 -5.5444329e-05 -5.6218478e-05 0.00011277255 -344.02593 0 Loop time of 2.76507 on 1 procs for 717 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -344.025065717 -344.025930293 -344.025930293 Force two-norm initial, final = 0.541596 1.88667e-07 Force max component initial, final = 0.469259 1.38558e-07 Final line search alpha, max atom move = 1 1.38558e-07 Iterations, force evaluations = 717 1434 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3306 | 2.3306 | 2.3306 | 0.0 | 84.29 Neigh | 0.24345 | 0.24345 | 0.24345 | 0.0 | 8.80 Comm | 0.058688 | 0.058688 | 0.058688 | 0.0 | 2.12 Output | 0.00024152 | 0.00024152 | 0.00024152 | 0.0 | 0.01 Modify | 0.0013542 | 0.0013542 | 0.0013542 | 0.0 | 0.05 Other | | 0.1308 | | | 4.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5716 ave 5716 max 5716 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35762 ave 35762 max 35762 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35762 Ave neighs/atom = 308.293 Neighbor list builds = 215 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 : 445509 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 445509 -344.09774 -344.09774 -126.07851 241.03113 -89.161418 -530.10523 -344.09774 0 445600 -344.09938 -344.09938 2.2516157 1.9975897 4.5892052 0.1680521 -344.09938 0 445700 -344.0994 -344.0994 0.83754483 2.2114735 1.1599926 -0.8588316 -344.0994 0 445800 -344.0994 -344.0994 0.15247495 -0.58004995 0.94948538 0.08798942 -344.0994 0 445900 -344.0994 -344.0994 -0.084626783 -0.061860173 0.022924819 -0.214945 -344.0994 0 446000 -344.0994 -344.0994 -0.091748183 -0.12655388 -0.13160752 -0.017083144 -344.0994 0 446100 -344.0994 -344.0994 0.043634044 0.064074368 0.072744526 -0.0059167618 -344.0994 0 446170 -344.0994 -344.0994 0.0016521032 -0.011627606 -0.018143951 0.034727866 -344.0994 0 Loop time of 2.42467 on 1 procs for 661 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -344.097736482 -344.099398532 -344.099398532 Force two-norm initial, final = 0.746264 5.99093e-05 Force max component initial, final = 0.651214 4.26646e-05 Final line search alpha, max atom move = 1 4.26646e-05 Iterations, force evaluations = 661 1322 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.15 | 2.15 | 2.15 | 0.0 | 88.67 Neigh | 0.10719 | 0.10719 | 0.10719 | 0.0 | 4.42 Comm | 0.046161 | 0.046161 | 0.046161 | 0.0 | 1.90 Output | 0.00018668 | 0.00018668 | 0.00018668 | 0.0 | 0.01 Modify | 0.0012338 | 0.0012338 | 0.0012338 | 0.0 | 0.05 Other | | 0.1199 | | | 4.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5708 ave 5708 max 5708 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35775 ave 35775 max 35775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35775 Ave neighs/atom = 308.405 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 : 446170 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 446170 -344.18809 -344.18809 -145.8059 312.2359 -104.76494 -644.88867 -344.18809 0 446200 -344.19039 -344.19039 -3.4475842 -7.9608148 8.3093762 -10.691314 -344.19039 0 446300 -344.1906 -344.1906 -3.5548176 -0.079986721 -3.2074376 -7.3770285 -344.1906 0 446400 -344.1906 -344.1906 2.228895 1.0374019 1.1854821 4.4638011 -344.1906 0 446500 -344.19061 -344.19061 -1.5840095 -1.2841855 -1.1196092 -2.3482338 -344.19061 0 446600 -344.19061 -344.19061 -0.30382602 -0.4256135 -0.47289482 -0.012969748 -344.19061 0 446700 -344.19061 -344.19061 0.033548178 0.047604806 0.033691134 0.019348594 -344.19061 0 446800 -344.19061 -344.19061 -0.0030797893 -0.01693463 -0.0058176343 0.013512896 -344.19061 0 446808 -344.19061 -344.19061 0.022117171 0.042533599 0.020195418 0.0036224964 -344.19061 0 Loop time of 2.31001 on 1 procs for 638 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -344.18809086 -344.190606021 -344.190606021 Force two-norm initial, final = 0.917038 5.89588e-05 Force max component initial, final = 0.792095 5.22231e-05 Final line search alpha, max atom move = 1 5.22231e-05 Iterations, force evaluations = 638 1276 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0755 | 2.0755 | 2.0755 | 0.0 | 89.85 Neigh | 0.074991 | 0.074991 | 0.074991 | 0.0 | 3.25 Comm | 0.042655 | 0.042655 | 0.042655 | 0.0 | 1.85 Output | 0.00020242 | 0.00020242 | 0.00020242 | 0.0 | 0.01 Modify | 0.0012064 | 0.0012064 | 0.0012064 | 0.0 | 0.05 Other | | 0.1155 | | | 5.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5716 ave 5716 max 5716 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35775 ave 35775 max 35775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35775 Ave neighs/atom = 308.405 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 : 446808 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 446808 -344.29216 -344.29216 -166.74033 354.87832 -122.94857 -732.15074 -344.29216 0 446900 -344.29544 -344.29544 -6.5792433 8.9838446 -19.183706 -9.5378683 -344.29544 0 447000 -344.29546 -344.29546 -2.7756896 -3.917605 -2.8314517 -1.578012 -344.29546 0 447100 -344.29546 -344.29546 -1.2217556 -2.1753691 0.25668632 -1.746584 -344.29546 0 447200 -344.29547 -344.29547 0.1488235 0.11454095 0.15597005 0.17595948 -344.29547 0 447300 -344.29547 -344.29547 -0.17007899 -0.20419519 -0.056002504 -0.25003929 -344.29547 0 447388 -344.29547 -344.29547 -0.0021472641 -0.0024380629 -0.0013764045 -0.002627325 -344.29547 0 Loop time of 2.11549 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 = -344.292160056 -344.295465169 -344.295465169 Force two-norm initial, final = 1.04216 5.85844e-06 Force max component initial, final = 0.899107 3.22681e-06 Final line search alpha, max atom move = 1 3.22681e-06 Iterations, force evaluations = 580 1160 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8872 | 1.8872 | 1.8872 | 0.0 | 89.21 Neigh | 0.081944 | 0.081944 | 0.081944 | 0.0 | 3.87 Comm | 0.039655 | 0.039655 | 0.039655 | 0.0 | 1.87 Output | 0.0001471 | 0.0001471 | 0.0001471 | 0.0 | 0.01 Modify | 0.0010927 | 0.0010927 | 0.0010927 | 0.0 | 0.05 Other | | 0.1054 | | | 4.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5716 ave 5716 max 5716 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35786 ave 35786 max 35786 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35786 Ave neighs/atom = 308.5 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 : 447388 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 447388 -344.40407 -344.40407 -183.50242 366.87634 -136.64812 -780.73549 -344.40407 0 447400 -344.40715 -344.40715 0.79508211 -30.528018 21.323824 11.58944 -344.40715 0 447500 -344.40787 -344.40787 -1.2942894 1.7975818 -4.3439485 -1.3365014 -344.40787 0 447600 -344.40789 -344.40789 0.79935395 0.35077772 1.5676573 0.4796268 -344.40789 0 447700 -344.40789 -344.40789 -0.3383165 -0.30626551 -0.14218957 -0.56649442 -344.40789 0 447800 -344.40789 -344.40789 -0.064941272 0.036022234 -0.12067087 -0.11017518 -344.40789 0 447900 -344.40789 -344.40789 -0.0015712674 0.00040017568 -0.0040716641 -0.0010423138 -344.40789 0 448000 -344.40789 -344.40789 7.1617151e-05 0.00020426817 -0.0002511451 0.00026172839 -344.40789 0 448100 -344.40789 -344.40789 5.4398115e-08 -1.9980535e-07 3.4364307e-07 1.9356625e-08 -344.40789 0 448200 -344.40789 -344.40789 -3.9570631e-08 -7.1195174e-08 -3.3729919e-09 -4.4143728e-08 -344.40789 0 448291 -344.40789 -344.40789 -6.1914209e-09 -6.7484087e-09 -7.415684e-09 -4.4101699e-09 -344.40789 0 Loop time of 3.29596 on 1 procs for 903 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -344.404069774 -344.407890248 -344.407890248 Force two-norm initial, final = 1.10647 1.56516e-11 Force max component initial, final = 0.958573 9.10398e-12 Final line search alpha, max atom move = 1 9.10398e-12 Iterations, force evaluations = 903 1806 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.9351 | 2.9351 | 2.9351 | 0.0 | 89.05 Neigh | 0.13277 | 0.13277 | 0.13277 | 0.0 | 4.03 Comm | 0.062238 | 0.062238 | 0.062238 | 0.0 | 1.89 Output | 0.00027037 | 0.00027037 | 0.00027037 | 0.0 | 0.01 Modify | 0.0017037 | 0.0017037 | 0.0017037 | 0.0 | 0.05 Other | | 0.1638 | | | 4.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5716 ave 5716 max 5716 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35822 ave 35822 max 35822 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35822 Ave neighs/atom = 308.81 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 : 448291 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 448291 -344.51641 -344.51641 -190.20519 370.01641 -151.66503 -788.96696 -344.51641 0 448300 -344.51914 -344.51914 -262.13856 63.679195 -602.69884 -247.39604 -344.51914 0 448400 -344.52027 -344.52027 -6.6433143 -2.6926476 6.4910499 -23.728345 -344.52027 0 448500 -344.5203 -344.5203 -5.1311636 -4.3420108 -5.6604642 -5.3910158 -344.5203 0 448600 -344.5203 -344.5203 -0.069988387 0.010138177 -0.11240684 -0.10769649 -344.5203 0 448700 -344.5203 -344.5203 0.16315143 0.36480804 0.49732865 -0.37268242 -344.5203 0 448800 -344.5203 -344.5203 0.01084007 0.019703469 0.073748993 -0.060932253 -344.5203 0 448900 -344.5203 -344.5203 -0.018247444 -0.0039750571 0.040521014 -0.09128829 -344.5203 0 449000 -344.5203 -344.5203 -0.00010070289 -0.13330661 0.11311066 0.019893841 -344.5203 0 449100 -344.5203 -344.5203 -0.0022335172 -0.0028890671 -4.5867885e-05 -0.0037656165 -344.5203 0 449200 -344.5203 -344.5203 -4.1185191e-06 -4.073203e-06 -3.4719574e-06 -4.8103971e-06 -344.5203 0 449300 -344.5203 -344.5203 9.0675045e-08 2.885689e-07 -5.7214044e-08 4.0670282e-08 -344.5203 0 449352 -344.5203 -344.5203 -1.6538713e-07 -2.6058343e-07 -1.7193394e-07 -6.364403e-08 -344.5203 0 Loop time of 3.91162 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 = -344.516409656 -344.520300157 -344.520300157 Force two-norm initial, final = 1.11944 3.92015e-10 Force max component initial, final = 0.968466 3.1971e-10 Final line search alpha, max atom move = 1 3.1971e-10 Iterations, force evaluations = 1061 2122 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.4508 | 3.4508 | 3.4508 | 0.0 | 88.22 Neigh | 0.19047 | 0.19047 | 0.19047 | 0.0 | 4.87 Comm | 0.075391 | 0.075391 | 0.075391 | 0.0 | 1.93 Output | 0.00034714 | 0.00034714 | 0.00034714 | 0.0 | 0.01 Modify | 0.0020273 | 0.0020273 | 0.0020273 | 0.0 | 0.05 Other | | 0.1926 | | | 4.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5716 ave 5716 max 5716 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35850 ave 35850 max 35850 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35850 Ave neighs/atom = 309.052 Neighbor list builds = 168 Dangerous builds = 104 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 449352 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 449352 -344.61999 -344.61999 -167.54635 353.11776 -145.78099 -709.9758 -344.61999 0 449400 -344.62313 -344.62313 -45.163179 -56.72681 -132.33519 53.572462 -344.62313 0 449500 -344.62326 -344.62326 -7.6663299 -3.5017763 -18.084076 -1.4131371 -344.62326 0 449600 -344.62326 -344.62326 0.16062013 -1.6331917 0.71549841 1.3995537 -344.62326 0 449700 -344.62326 -344.62326 0.53577362 0.38201912 1.6438196 -0.41851782 -344.62326 0 449800 -344.62326 -344.62326 -0.0072691727 -0.016830941 -0.024731046 0.01975447 -344.62326 0 449900 -344.62326 -344.62326 -0.0010472259 -0.0033228604 -0.0014771557 0.0016583383 -344.62326 0 450000 -344.62326 -344.62326 0.0014034022 0.0018213327 0.0013371027 0.0010517712 -344.62326 0 450100 -344.62326 -344.62326 5.1188086e-06 -0.00019936509 0.00017364311 4.1078406e-05 -344.62326 0 450200 -344.62326 -344.62326 5.0008164e-08 1.4332179e-07 -1.0176295e-08 1.6878998e-08 -344.62326 0 450202 -344.62326 -344.62326 5.2198256e-09 7.8166041e-10 7.0237032e-09 7.8541132e-09 -344.62326 0 Loop time of 3.08944 on 1 procs for 850 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -344.619992033 -344.623264603 -344.623264603 Force two-norm initial, final = 1.02041 3.28341e-11 Force max component initial, final = 0.87131 9.64017e-12 Final line search alpha, max atom move = 1 9.64017e-12 Iterations, force evaluations = 850 1700 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.7699 | 2.7699 | 2.7699 | 0.0 | 89.66 Neigh | 0.10633 | 0.10633 | 0.10633 | 0.0 | 3.44 Comm | 0.057192 | 0.057192 | 0.057192 | 0.0 | 1.85 Output | 0.00029087 | 0.00029087 | 0.00029087 | 0.0 | 0.01 Modify | 0.0016067 | 0.0016067 | 0.0016067 | 0.0 | 0.05 Other | | 0.1541 | | | 4.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5708 ave 5708 max 5708 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35886 ave 35886 max 35886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35886 Ave neighs/atom = 309.362 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 : 450202 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 450202 -344.70398 -344.70398 -130.68504 299.11869 -131.95943 -559.21438 -344.70398 0 450300 -344.70607 -344.70607 1.2047228 -0.20696617 3.5196935 0.30144102 -344.70607 0 450400 -344.7061 -344.7061 3.5958208 5.1381008 1.8610159 3.7883456 -344.7061 0 450500 -344.7061 -344.7061 -0.79169912 -1.6384695 -0.27106148 -0.4655664 -344.7061 0 450600 -344.7061 -344.7061 0.018064289 0.090686844 0.022400253 -0.05889423 -344.7061 0 450700 -344.7061 -344.7061 0.0051975591 0.024195009 0.013334807 -0.021937139 -344.7061 0 450800 -344.7061 -344.7061 0.057506169 0.090154212 -0.066115114 0.14847941 -344.7061 0 450900 -344.7061 -344.7061 0.0099062086 0.017147647 0.010756988 0.0018139906 -344.7061 0 451000 -344.7061 -344.7061 3.9705766e-05 -0.00075319355 -0.0021827673 0.0030550782 -344.7061 0 451028 -344.7061 -344.7061 0.00086682342 -0.0015474348 8.3747619e-05 0.0040641574 -344.7061 0 Loop time of 3.0075 on 1 procs for 826 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -344.703979158 -344.706103155 -344.706103155 Force two-norm initial, final = 0.819963 5.39755e-06 Force max component initial, final = 0.686156 4.98729e-06 Final line search alpha, max atom move = 1 4.98729e-06 Iterations, force evaluations = 826 1652 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.6932 | 2.6932 | 2.6932 | 0.0 | 89.55 Neigh | 0.10659 | 0.10659 | 0.10659 | 0.0 | 3.54 Comm | 0.055949 | 0.055949 | 0.055949 | 0.0 | 1.86 Output | 0.00024724 | 0.00024724 | 0.00024724 | 0.0 | 0.01 Modify | 0.0015643 | 0.0015643 | 0.0015643 | 0.0 | 0.05 Other | | 0.15 | | | 4.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5716 ave 5716 max 5716 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35862 ave 35862 max 35862 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35862 Ave neighs/atom = 309.155 Neighbor list builds = 94 Dangerous builds = 56 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 451028 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 451028 -344.75757 -344.75757 -77.578436 219.50875 -108.76497 -343.47909 -344.75757 0 451100 -344.75841 -344.75841 2.1819428 -13.378289 -2.6360628 22.56018 -344.75841 0 451200 -344.75844 -344.75844 3.5058142 4.7028972 7.3098905 -1.4953452 -344.75844 0 451300 -344.75844 -344.75844 -1.0960758 -1.5280292 -1.8040455 0.043847391 -344.75844 0 451400 -344.75844 -344.75844 0.41373937 1.6557349 0.28480299 -0.6993198 -344.75844 0 451500 -344.75844 -344.75844 -0.024579015 -0.041193507 -0.039556782 0.0070132443 -344.75844 0 451600 -344.75844 -344.75844 -0.051120755 0.01044945 -0.041672302 -0.12213941 -344.75844 0 451700 -344.75844 -344.75844 0.029621478 -0.028370783 0.012933838 0.10430138 -344.75844 0 451800 -344.75844 -344.75844 0.007439047 0.0051690586 0.0033004537 0.013847629 -344.75844 0 451900 -344.75844 -344.75844 3.4265611e-08 6.0730309e-07 -1.09784e-06 5.9333374e-07 -344.75844 0 452000 -344.75844 -344.75844 4.7854434e-09 1.2844536e-08 -7.7715215e-09 9.283316e-09 -344.75844 0 452021 -344.75844 -344.75844 -2.1714841e-08 -3.120714e-08 -1.9743082e-08 -1.4194303e-08 -344.75844 0 Loop time of 3.57812 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 = -344.7575652 -344.758436011 -344.758436011 Force two-norm initial, final = 0.533612 5.02291e-11 Force max component initial, final = 0.421386 3.82751e-11 Final line search alpha, max atom move = 1 3.82751e-11 Iterations, force evaluations = 993 1986 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.2648 | 3.2648 | 3.2648 | 0.0 | 91.24 Neigh | 0.068161 | 0.068161 | 0.068161 | 0.0 | 1.90 Comm | 0.063057 | 0.063057 | 0.063057 | 0.0 | 1.76 Output | 0.0003345 | 0.0003345 | 0.0003345 | 0.0 | 0.01 Modify | 0.0018811 | 0.0018811 | 0.0018811 | 0.0 | 0.05 Other | | 0.1799 | | | 5.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5716 ave 5716 max 5716 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35850 ave 35850 max 35850 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35850 Ave neighs/atom = 309.052 Neighbor list builds = 59 Dangerous builds = 36 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 452021 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 452021 -344.77239 -344.77239 -26.736271 106.04907 -84.903893 -101.35399 -344.77239 0 452100 -344.7725 -344.7725 5.0578551 0.82792443 -0.21934756 14.564988 -344.7725 0 452200 -344.77251 -344.77251 3.5733971 2.3618097 6.7754616 1.5829201 -344.77251 0 452300 -344.77251 -344.77251 0.0013511535 0.01336081 0.015345457 -0.024652807 -344.77251 0 452400 -344.77251 -344.77251 0.0046273494 -0.024957149 -0.0085563434 0.04739554 -344.77251 0 452500 -344.77251 -344.77251 2.4847123e-06 9.0448629e-06 -3.2372513e-06 1.6465252e-06 -344.77251 0 452600 -344.77251 -344.77251 6.4476174e-08 1.2676324e-07 1.6620058e-08 5.0045221e-08 -344.77251 0 452692 -344.77251 -344.77251 -5.5685666e-09 -2.0900284e-09 -1.6086212e-08 1.4705402e-09 -344.77251 0 Loop time of 2.40371 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 = -344.772389424 -344.772506266 -344.772506266 Force two-norm initial, final = 0.212898 2.57249e-11 Force max component initial, final = 0.130092 1.97339e-11 Final line search alpha, max atom move = 1 1.97339e-11 Iterations, force evaluations = 671 1342 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.19 | 2.19 | 2.19 | 0.0 | 91.11 Neigh | 0.047784 | 0.047784 | 0.047784 | 0.0 | 1.99 Comm | 0.043104 | 0.043104 | 0.043104 | 0.0 | 1.79 Output | 0.00021148 | 0.00021148 | 0.00021148 | 0.0 | 0.01 Modify | 0.0012834 | 0.0012834 | 0.0012834 | 0.0 | 0.05 Other | | 0.1213 | | | 5.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5716 ave 5716 max 5716 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35850 ave 35850 max 35850 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35850 Ave neighs/atom = 309.052 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 : 452692 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 452692 -344.74485 -344.74485 51.707455 2.4615279 -48.349343 201.01018 -344.74485 0 452700 -344.74505 -344.74505 25.816611 143.4563 -65.159955 -0.84650669 -344.74505 0 452800 -344.74513 -344.74513 -1.940604 -8.3491876 -14.15396 16.681336 -344.74513 0 452900 -344.74513 -344.74513 -0.88452239 -1.089335 -0.15125312 -1.4129791 -344.74513 0 453000 -344.74513 -344.74513 -1.3571589 -1.5033321 -2.167964 -0.40018063 -344.74513 0 453100 -344.74513 -344.74513 -0.69820767 -1.6299372 -1.0042789 0.5395931 -344.74513 0 453200 -344.74513 -344.74513 0.16923424 0.073059033 0.18637436 0.24826933 -344.74513 0 453300 -344.74513 -344.74513 -0.0036280104 0.0050092729 -0.0006238569 -0.015269447 -344.74513 0 453400 -344.74513 -344.74513 0.00033413119 0.00066739098 -0.00025510095 0.00059010354 -344.74513 0 453500 -344.74513 -344.74513 1.2078545e-08 9.5739998e-08 1.4886692e-07 -2.0837129e-07 -344.74513 0 453600 -344.74513 -344.74513 5.0900436e-09 -2.2718056e-08 4.1770239e-08 -3.7820527e-09 -344.74513 0 453700 -344.74513 -344.74513 -2.1964236e-09 -9.4240428e-09 -4.4600732e-09 7.2948451e-09 -344.74513 0 453749 -344.74513 -344.74513 1.7213212e-09 2.571647e-09 4.1881134e-10 2.1735051e-09 -344.74513 0 Loop time of 3.75027 on 1 procs for 1057 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -344.744854804 -344.74512861 -344.74512861 Force two-norm initial, final = 0.264227 5.0834e-12 Force max component initial, final = 0.246575 3.1548e-12 Final line search alpha, max atom move = 1 3.1548e-12 Iterations, force evaluations = 1057 2114 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.4412 | 3.4412 | 3.4412 | 0.0 | 91.76 Neigh | 0.049976 | 0.049976 | 0.049976 | 0.0 | 1.33 Comm | 0.065798 | 0.065798 | 0.065798 | 0.0 | 1.75 Output | 0.0003264 | 0.0003264 | 0.0003264 | 0.0 | 0.01 Modify | 0.0019917 | 0.0019917 | 0.0019917 | 0.0 | 0.05 Other | | 0.191 | | | 5.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5716 ave 5716 max 5716 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35838 ave 35838 max 35838 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35838 Ave neighs/atom = 308.948 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 : 453749 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 453749 -344.6772 -344.6772 111.02499 -126.4591 -6.4353457 465.96942 -344.6772 0 453800 -344.67855 -344.67855 5.8991834 22.76921 3.6518553 -8.7235148 -344.67855 0 453900 -344.6786 -344.6786 -0.51532361 -0.070459131 -0.92106043 -0.55445126 -344.6786 0 454000 -344.6786 -344.6786 -0.16759993 0.24555758 -0.091434813 -0.65692255 -344.6786 0 454100 -344.6786 -344.6786 -0.053946786 -0.059825247 -0.050444921 -0.051570189 -344.6786 0 454200 -344.6786 -344.6786 0.009087035 0.010590435 0.011754623 0.0049160473 -344.6786 0 454300 -344.6786 -344.6786 0.010197378 0.0095978631 0.011869033 0.0091252387 -344.6786 0 454400 -344.6786 -344.6786 0.0026705992 0.0017268642 0.0019567826 0.0043281509 -344.6786 0 454500 -344.6786 -344.6786 6.3334127e-05 -2.817329e-05 -1.1991401e-05 0.00023016707 -344.6786 0 454567 -344.6786 -344.6786 -1.0119396e-06 1.0792414e-07 7.4103615e-07 -3.8847792e-06 -344.6786 0 Loop time of 2.93711 on 1 procs for 818 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -344.677201384 -344.678596753 -344.678596753 Force two-norm initial, final = 0.616159 5.25809e-09 Force max component initial, final = 0.571625 4.76517e-09 Final line search alpha, max atom move = 1 4.76517e-09 Iterations, force evaluations = 818 1636 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.6725 | 2.6725 | 2.6725 | 0.0 | 90.99 Neigh | 0.061491 | 0.061491 | 0.061491 | 0.0 | 2.09 Comm | 0.052572 | 0.052572 | 0.052572 | 0.0 | 1.79 Output | 0.00026822 | 0.00026822 | 0.00026822 | 0.0 | 0.01 Modify | 0.0016036 | 0.0016036 | 0.0016036 | 0.0 | 0.05 Other | | 0.1487 | | | 5.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5724 ave 5724 max 5724 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35854 ave 35854 max 35854 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35854 Ave neighs/atom = 309.086 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 : 454567 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 454567 -344.57718 -344.57718 172.61812 -223.66143 26.453971 715.06181 -344.57718 0 454600 -344.58005 -344.58005 -46.861216 -88.49868 -7.8677781 -44.217191 -344.58005 0 454700 -344.58026 -344.58026 -3.768761 -4.4007498 -2.4792514 -4.4262818 -344.58026 0 454800 -344.58027 -344.58027 0.034330006 0.30712467 0.59539512 -0.79952977 -344.58027 0 454900 -344.58027 -344.58027 0.059931831 0.04042232 0.038998853 0.10037432 -344.58027 0 454985 -344.58027 -344.58027 0.0034539916 0.0030616427 0.0029915457 0.0043087863 -344.58027 0 Loop time of 1.52933 on 1 procs for 418 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -344.577180194 -344.580266444 -344.580266444 Force two-norm initial, final = 0.953909 7.51833e-06 Force max component initial, final = 0.877299 5.28568e-06 Final line search alpha, max atom move = 1 5.28568e-06 Iterations, force evaluations = 418 836 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3622 | 1.3622 | 1.3622 | 0.0 | 89.07 Neigh | 0.061536 | 0.061536 | 0.061536 | 0.0 | 4.02 Comm | 0.028785 | 0.028785 | 0.028785 | 0.0 | 1.88 Output | 0.00011587 | 0.00011587 | 0.00011587 | 0.0 | 0.01 Modify | 0.00078678 | 0.00078678 | 0.00078678 | 0.0 | 0.05 Other | | 0.07594 | | | 4.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5724 ave 5724 max 5724 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35874 ave 35874 max 35874 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35874 Ave neighs/atom = 309.259 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 : 454985 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 454985 -344.45548 -344.45548 212.33453 -295.0178 45.670316 886.35106 -344.45548 0 455000 -344.45929 -344.45929 -13.514086 0.12361423 -26.688079 -13.977794 -344.45929 0 455100 -344.46005 -344.46005 -14.583055 -24.967243 -18.094394 -0.68752906 -344.46005 0 455200 -344.46008 -344.46008 -0.098636192 -0.19103736 -0.04569817 -0.059173044 -344.46008 0 455300 -344.46008 -344.46008 0.27115596 0.40745776 0.091448832 0.31456129 -344.46008 0 455400 -344.46008 -344.46008 -0.45676356 -0.14512137 -1.1391427 -0.086026626 -344.46008 0 455500 -344.46008 -344.46008 -0.025732346 0.17337037 -0.30749294 0.056925532 -344.46008 0 455600 -344.46008 -344.46008 -0.059951286 -0.016990465 -0.087539685 -0.075323706 -344.46008 0 455700 -344.46008 -344.46008 0.00020458387 -0.00099871031 0.0080914788 -0.0064790168 -344.46008 0 455748 -344.46008 -344.46008 -0.015522759 -0.01557041 -0.026086443 -0.0049114258 -344.46008 0 Loop time of 2.89984 on 1 procs for 763 steps with 116 atoms 95.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -344.455481684 -344.460084668 -344.460084668 Force two-norm initial, final = 1.18918 3.81058e-05 Force max component initial, final = 1.08765 3.20156e-05 Final line search alpha, max atom move = 1 3.20156e-05 Iterations, force evaluations = 763 1526 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.6019 | 2.6019 | 2.6019 | 0.0 | 89.72 Neigh | 0.093421 | 0.093421 | 0.093421 | 0.0 | 3.22 Comm | 0.05162 | 0.05162 | 0.05162 | 0.0 | 1.78 Output | 0.00026679 | 0.00026679 | 0.00026679 | 0.0 | 0.01 Modify | 0.0014827 | 0.0014827 | 0.0014827 | 0.0 | 0.05 Other | | 0.1512 | | | 5.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5724 ave 5724 max 5724 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35850 ave 35850 max 35850 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35850 Ave neighs/atom = 309.052 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 : 455748 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 455748 -344.32334 -344.32334 229.73692 -347.22629 66.763209 969.67384 -344.32334 0 455800 -344.32853 -344.32853 45.320234 48.774474 72.187389 14.99884 -344.32853 0 455900 -344.32878 -344.32878 -1.2353652 -1.1882845 -0.74203556 -1.7757755 -344.32878 0 456000 -344.3288 -344.3288 -0.20359643 -1.0035945 4.6833624 -4.2905572 -344.3288 0 456100 -344.3288 -344.3288 0.04415473 0.13880717 0.0043538026 -0.010696783 -344.3288 0 456200 -344.3288 -344.3288 0.020418094 0.0042654379 0.023534768 0.033454077 -344.3288 0 456300 -344.3288 -344.3288 0.0011106811 -0.0011349362 -0.0099259569 0.014392936 -344.3288 0 456400 -344.3288 -344.3288 -0.0024001695 -0.0027295368 -0.0071171139 0.0026461423 -344.3288 0 456500 -344.3288 -344.3288 -7.3735308e-05 -7.0284872e-05 -7.0861038e-05 -8.0060014e-05 -344.3288 0 456600 -344.3288 -344.3288 8.8265355e-09 9.7257452e-09 9.4192743e-09 7.3345871e-09 -344.3288 0 456608 -344.3288 -344.3288 3.3220878e-09 -9.4214302e-09 -1.636456e-08 3.5752254e-08 -344.3288 0 Loop time of 3.51414 on 1 procs for 860 steps with 116 atoms 91.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -344.323338773 -344.328798386 -344.328798386 Force two-norm initial, final = 1.31222 5.01407e-11 Force max component initial, final = 1.19017 4.38755e-11 Final line search alpha, max atom move = 1 4.38755e-11 Iterations, force evaluations = 860 1720 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.1091 | 3.1091 | 3.1091 | 0.0 | 88.48 Neigh | 0.17138 | 0.17138 | 0.17138 | 0.0 | 4.88 Comm | 0.062565 | 0.062565 | 0.062565 | 0.0 | 1.78 Output | 0.00032592 | 0.00032592 | 0.00032592 | 0.0 | 0.01 Modify | 0.0016811 | 0.0016811 | 0.0016811 | 0.0 | 0.05 Other | | 0.169 | | | 4.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5724 ave 5724 max 5724 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35850 ave 35850 max 35850 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35850 Ave neighs/atom = 309.052 Neighbor list builds = 142 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 : 456608 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 456608 -344.19065 -344.19065 230.03832 -373.45992 71.062857 992.51203 -344.19065 0 456700 -344.19612 -344.19612 10.107176 17.218931 14.164668 -1.0620701 -344.19612 0 456800 -344.19622 -344.19622 -7.5901606 5.6646716 -2.6286992 -25.806454 -344.19622 0 456900 -344.19623 -344.19623 0.48098923 -0.27646332 -1.2438702 2.9633012 -344.19623 0 457000 -344.19623 -344.19623 3.5855643 4.9692844 4.052409 1.7349994 -344.19623 0 457100 -344.19623 -344.19623 0.50194653 0.52142512 0.63144207 0.3529724 -344.19623 0 457200 -344.19623 -344.19623 0.02896479 0.023560463 0.099729728 -0.03639582 -344.19623 0 457300 -344.19623 -344.19623 -0.032152162 -0.032542261 0.011360023 -0.075274248 -344.19623 0 457400 -344.19623 -344.19623 -1.8774025e-05 0.00011880743 0.00038115667 -0.00055628617 -344.19623 0 457500 -344.19623 -344.19623 -6.8972062e-06 -3.6762869e-06 -9.3415754e-06 -7.6737562e-06 -344.19623 0 457600 -344.19623 -344.19623 -1.3202985e-07 2.5337099e-08 -4.5239896e-07 3.0972317e-08 -344.19623 0 457668 -344.19623 -344.19623 2.9624751e-08 3.2888987e-08 3.2806262e-08 2.3179004e-08 -344.19623 0 Loop time of 4.45046 on 1 procs for 1060 steps with 116 atoms 88.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -344.190653849 -344.196231294 -344.196231294 Force two-norm initial, final = 1.35015 6.56439e-11 Force max component initial, final = 1.21852 4.03988e-11 Final line search alpha, max atom move = 1 4.03988e-11 Iterations, force evaluations = 1060 2120 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.9415 | 3.9415 | 3.9415 | 0.0 | 88.56 Neigh | 0.1992 | 0.1992 | 0.1992 | 0.0 | 4.48 Comm | 0.080289 | 0.080289 | 0.080289 | 0.0 | 1.80 Output | 0.00033379 | 0.00033379 | 0.00033379 | 0.0 | 0.01 Modify | 0.0020652 | 0.0020652 | 0.0020652 | 0.0 | 0.05 Other | | 0.2271 | | | 5.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5724 ave 5724 max 5724 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35806 ave 35806 max 35806 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35806 Ave neighs/atom = 308.672 Neighbor list builds = 152 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 : 457668 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 457668 -344.06533 -344.06533 215.92729 -364.24224 72.345705 939.67842 -344.06533 0 457700 -344.06986 -344.06986 -64.219908 -84.121465 -51.987551 -56.550708 -344.06986 0 457800 -344.07031 -344.07031 2.3880211 -3.2956763 -0.32523203 10.784972 -344.07031 0 457900 -344.07032 -344.07032 -1.2928592 1.4595562 -0.61854988 -4.7195839 -344.07032 0 458000 -344.07032 -344.07032 -0.10794515 -0.0078608458 0.22596434 -0.54193893 -344.07032 0 458100 -344.07032 -344.07032 0.042187933 -0.089192949 -0.065804991 0.28156174 -344.07032 0 458200 -344.07032 -344.07032 -0.096808344 -0.072871363 -0.093699767 -0.1238539 -344.07032 0 458208 -344.07032 -344.07032 0.059880609 0.081764717 0.0052019976 0.092675113 -344.07032 0 Loop time of 2.02106 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 = -344.065327904 -344.070318188 -344.070318188 Force two-norm initial, final = 1.28384 0.000160075 Force max component initial, final = 1.15396 0.000113794 Final line search alpha, max atom move = 1 0.000113794 Iterations, force evaluations = 540 1080 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7852 | 1.7852 | 1.7852 | 0.0 | 88.33 Neigh | 0.096086 | 0.096086 | 0.096086 | 0.0 | 4.75 Comm | 0.038868 | 0.038868 | 0.038868 | 0.0 | 1.92 Output | 0.00018191 | 0.00018191 | 0.00018191 | 0.0 | 0.01 Modify | 0.0010493 | 0.0010493 | 0.0010493 | 0.0 | 0.05 Other | | 0.09966 | | | 4.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5716 ave 5716 max 5716 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35778 ave 35778 max 35778 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35778 Ave neighs/atom = 308.431 Neighbor list builds = 82 Dangerous builds = 50 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 458208 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 458208 -343.9533 -343.9533 200.77467 -332.76015 69.429458 865.65469 -343.9533 0 458300 -343.95731 -343.95731 -49.709663 -69.982408 -32.511569 -46.63501 -343.95731 0 458400 -343.95738 -343.95738 2.3502294 1.6310391 -0.5685673 5.9882163 -343.95738 0 458500 -343.95738 -343.95738 0.08319683 -0.27616162 0.29837852 0.2273736 -343.95738 0 458600 -343.95738 -343.95738 -0.084955915 -0.12844239 -0.10970547 -0.016719883 -343.95738 0 458700 -343.95738 -343.95738 -0.00014604603 0.0059543623 -0.0035457671 -0.0028467333 -343.95738 0 458800 -343.95738 -343.95738 -0.00068598079 -0.00058329664 -0.00077422152 -0.0007004242 -343.95738 0 458900 -343.95738 -343.95738 7.9551347e-06 0.00017804834 -0.00031949694 0.000165314 -343.95738 0 458987 -343.95738 -343.95738 1.1061456e-08 3.5929662e-08 5.1700966e-08 -5.444626e-08 -343.95738 0 Loop time of 2.8536 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 = -343.953299244 -343.957378546 -343.957378546 Force two-norm initial, final = 1.18019 1.08124e-10 Force max component initial, final = 1.06333 6.68724e-11 Final line search alpha, max atom move = 1 6.68724e-11 Iterations, force evaluations = 779 1558 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5306 | 2.5306 | 2.5306 | 0.0 | 88.68 Neigh | 0.12565 | 0.12565 | 0.12565 | 0.0 | 4.40 Comm | 0.054364 | 0.054364 | 0.054364 | 0.0 | 1.91 Output | 0.00018597 | 0.00018597 | 0.00018597 | 0.0 | 0.01 Modify | 0.0014677 | 0.0014677 | 0.0014677 | 0.0 | 0.05 Other | | 0.1414 | | | 4.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5724 ave 5724 max 5724 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35770 ave 35770 max 35770 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35770 Ave neighs/atom = 308.362 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 : 458987 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 458987 -343.85896 -343.85896 168.16938 -280.81881 61.143474 724.18349 -343.85896 0 459000 -343.86136 -343.86136 126.27539 1.4138666 283.11033 94.301983 -343.86136 0 459100 -343.86185 -343.86185 -2.1274067 1.0565824 -3.813619 -3.6251835 -343.86185 0 459200 -343.86186 -343.86186 0.4748445 5.2253652 0.13828892 -3.9391206 -343.86186 0 459300 -343.86186 -343.86186 -0.87531919 -0.47386889 -0.7389034 -1.4131853 -343.86186 0 459400 -343.86186 -343.86186 0.6548726 0.82679046 -0.42539068 1.563218 -343.86186 0 459500 -343.86186 -343.86186 0.03584603 0.012929038 0.048207881 0.046401173 -343.86186 0 459600 -343.86186 -343.86186 5.3608433e-05 -0.0001977276 0.0010830355 -0.00072448265 -343.86186 0 459700 -343.86186 -343.86186 -0.00021139519 -0.0017169269 2.0251689e-06 0.0010807162 -343.86186 0 459764 -343.86186 -343.86186 4.6824386e-08 -3.6838717e-08 -1.0856204e-07 2.8587391e-07 -343.86186 0 Loop time of 2.78938 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 = energy tolerance Energy initial, next-to-last, final = -343.85896034 -343.861857558 -343.861857558 Force two-norm initial, final = 0.989437 4.69708e-10 Force max component initial, final = 0.889766 3.51213e-10 Final line search alpha, max atom move = 1 3.51213e-10 Iterations, force evaluations = 777 1554 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5239 | 2.5239 | 2.5239 | 0.0 | 90.48 Neigh | 0.072533 | 0.072533 | 0.072533 | 0.0 | 2.60 Comm | 0.050558 | 0.050558 | 0.050558 | 0.0 | 1.81 Output | 0.00024915 | 0.00024915 | 0.00024915 | 0.0 | 0.01 Modify | 0.0014505 | 0.0014505 | 0.0014505 | 0.0 | 0.05 Other | | 0.1407 | | | 5.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5724 ave 5724 max 5724 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35766 ave 35766 max 35766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35766 Ave neighs/atom = 308.328 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 : 459764 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 459764 -343.78513 -343.78513 131.51406 -231.53601 44.555948 581.52224 -343.78513 0 459800 -343.78685 -343.78685 -23.994393 14.736104 -38.011121 -48.708162 -343.78685 0 459900 -343.78694 -343.78694 3.1079854 4.2093832 1.1169188 3.9976543 -343.78694 0 460000 -343.78694 -343.78694 -0.63606741 -0.16271858 -0.25299044 -1.4924932 -343.78694 0 460100 -343.78694 -343.78694 -0.0012805766 0.016714011 0.12081908 -0.14137482 -343.78694 0 460200 -343.78694 -343.78694 -0.047370696 0.0024876598 0.0026800081 -0.14727976 -343.78694 0 460300 -343.78694 -343.78694 -0.065023791 -0.14167887 -0.072608039 0.019215537 -343.78694 0 460400 -343.78694 -343.78694 -0.062843839 -0.053453562 -0.060466297 -0.074611657 -343.78694 0 460500 -343.78694 -343.78694 -0.032914469 -0.0038926205 -0.020622075 -0.074228712 -343.78694 0 460525 -343.78694 -343.78694 -0.0040260279 -0.032426602 0.029314016 -0.0089654971 -343.78694 0 Loop time of 2.74602 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 = -343.785134906 -343.786941719 -343.786941719 Force two-norm initial, final = 0.795757 8.20338e-05 Force max component initial, final = 0.714637 3.98606e-05 Final line search alpha, max atom move = 1 3.98606e-05 Iterations, force evaluations = 761 1522 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4777 | 2.4777 | 2.4777 | 0.0 | 90.23 Neigh | 0.07914 | 0.07914 | 0.07914 | 0.0 | 2.88 Comm | 0.04987 | 0.04987 | 0.04987 | 0.0 | 1.82 Output | 0.00023603 | 0.00023603 | 0.00023603 | 0.0 | 0.01 Modify | 0.0014184 | 0.0014184 | 0.0014184 | 0.0 | 0.05 Other | | 0.1376 | | | 5.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5724 ave 5724 max 5724 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35750 ave 35750 max 35750 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35750 Ave neighs/atom = 308.19 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 : 460525 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 460525 -343.73356 -343.73356 89.297639 -164.88667 28.525614 404.25397 -343.73356 0 460600 -343.73444 -343.73444 1.482161 -12.762709 10.11843 7.0907614 -343.73444 0 460700 -343.73446 -343.73446 3.539641 6.0475938 7.5092849 -2.9379556 -343.73446 0 460800 -343.73446 -343.73446 0.22449614 1.048943 0.67552532 -1.0509799 -343.73446 0 460900 -343.73446 -343.73446 0.643402 0.60012886 -0.74739696 2.0774741 -343.73446 0 461000 -343.73446 -343.73446 0.044317891 0.20210514 -0.010940773 -0.058210695 -343.73446 0 461100 -343.73446 -343.73446 0.004264452 -0.035377467 0.062847534 -0.014676711 -343.73446 0 461140 -343.73446 -343.73446 0.013273566 0.043728704 -0.052231404 0.048323397 -343.73446 0 Loop time of 2.24045 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 = -343.733563507 -343.734464924 -343.734464924 Force two-norm initial, final = 0.554931 0.000103905 Force max component initial, final = 0.496874 6.42031e-05 Final line search alpha, max atom move = 1 6.42031e-05 Iterations, force evaluations = 615 1230 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0048 | 2.0048 | 2.0048 | 0.0 | 89.48 Neigh | 0.081231 | 0.081231 | 0.081231 | 0.0 | 3.63 Comm | 0.041474 | 0.041474 | 0.041474 | 0.0 | 1.85 Output | 0.00017357 | 0.00017357 | 0.00017357 | 0.0 | 0.01 Modify | 0.0011578 | 0.0011578 | 0.0011578 | 0.0 | 0.05 Other | | 0.1116 | | | 4.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5724 ave 5724 max 5724 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35770 ave 35770 max 35770 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35770 Ave neighs/atom = 308.362 Neighbor list builds = 72 Dangerous builds = 44 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 461140 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 461140 -343.70534 -343.70534 44.90664 -85.307372 8.0371502 211.99014 -343.70534 0 461200 -343.70561 -343.70561 -3.3028313 -6.8161357 -0.47552925 -2.6168289 -343.70561 0 461300 -343.70561 -343.70561 -0.1334133 -0.012046096 0.01161687 -0.39981069 -343.70561 0 461400 -343.70561 -343.70561 -0.29273749 -0.52004341 -0.70904707 0.35087802 -343.70561 0 461500 -343.70561 -343.70561 0.026330979 0.064417996 0.048582371 -0.03400743 -343.70561 0 461565 -343.70561 -343.70561 0.062660111 0.063500095 0.10420778 0.020272461 -343.70561 0 Loop time of 1.54364 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 = -343.70534316 -343.70561479 -343.70561479 Force two-norm initial, final = 0.291185 0.000166359 Force max component initial, final = 0.26059 0.000128104 Final line search alpha, max atom move = 1 0.000128104 Iterations, force evaluations = 425 850 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3864 | 1.3864 | 1.3864 | 0.0 | 89.81 Neigh | 0.050847 | 0.050847 | 0.050847 | 0.0 | 3.29 Comm | 0.028538 | 0.028538 | 0.028538 | 0.0 | 1.85 Output | 0.00011277 | 0.00011277 | 0.00011277 | 0.0 | 0.01 Modify | 0.00081468 | 0.00081468 | 0.00081468 | 0.0 | 0.05 Other | | 0.07691 | | | 4.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5716 ave 5716 max 5716 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35790 ave 35790 max 35790 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35790 Ave neighs/atom = 308.534 Neighbor list builds = 45 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 : 461565 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 461565 -343.70096 -343.70096 8.3402957 -10.25627 3.9419964 31.33516 -343.70096 0 461600 -343.70098 -343.70098 0.43093315 0.70140918 1.2935479 -0.70215766 -343.70098 0 461700 -343.70099 -343.70099 -1.1221168 -3.0084873 -1.9040629 1.5461999 -343.70099 0 461800 -343.70099 -343.70099 1.1504262 1.6747303 1.8030935 -0.026545132 -343.70099 0 461900 -343.70099 -343.70099 -0.25689693 0.38051464 0.23365382 -1.3848592 -343.70099 0 462000 -343.70099 -343.70099 0.25616773 0.17361534 0.14204105 0.4528468 -343.70099 0 462100 -343.70099 -343.70099 0.0048621409 -0.061260563 0.046184418 0.029662568 -343.70099 0 462200 -343.70099 -343.70099 0.00028650396 0.00057514323 -0.00014341808 0.00042778673 -343.70099 0 462300 -343.70099 -343.70099 -2.1104506e-06 -8.4479107e-06 -2.2826482e-05 2.4943041e-05 -343.70099 0 462395 -343.70099 -343.70099 -1.4531245e-08 -6.7177411e-08 2.4030631e-08 -4.4695576e-10 -343.70099 0 Loop time of 2.91374 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 = -343.700964642 -343.700987479 -343.700987479 Force two-norm initial, final = 0.0462208 8.9292e-11 Force max component initial, final = 0.0385212 8.25844e-11 Final line search alpha, max atom move = 1 8.25844e-11 Iterations, force evaluations = 830 1660 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.7036 | 2.7036 | 2.7036 | 0.0 | 92.79 Neigh | 0.0090301 | 0.0090301 | 0.0090301 | 0.0 | 0.31 Comm | 0.049593 | 0.049593 | 0.049593 | 0.0 | 1.70 Output | 0.00025582 | 0.00025582 | 0.00025582 | 0.0 | 0.01 Modify | 0.0015752 | 0.0015752 | 0.0015752 | 0.0 | 0.05 Other | | 0.1497 | | | 5.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5716 ave 5716 max 5716 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35770 ave 35770 max 35770 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35770 Ave neighs/atom = 308.362 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 : 462395 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 462395 -343.72059 -343.72059 -38.840988 52.236517 -9.1795113 -159.57997 -343.72059 0 462400 -343.72068 -343.72068 3.2917631 1.1956583 -5.395681 14.075312 -343.72068 0 462500 -343.72072 -343.72072 4.3888055 1.944555 5.8791259 5.3427358 -343.72072 0 462600 -343.72072 -343.72072 -2.0635898 -3.2522529 -1.7321479 -1.2063685 -343.72072 0 462700 -343.72072 -343.72072 -0.36890685 0.086443707 0.35245995 -1.5456242 -343.72072 0 462800 -343.72072 -343.72072 -0.091943898 0.23670155 -0.095619015 -0.41691423 -343.72072 0 462900 -343.72072 -343.72072 0.016461554 -0.089757094 0.021046652 0.1180951 -343.72072 0 463000 -343.72072 -343.72072 -0.04153271 -0.031345732 -0.03345349 -0.059798908 -343.72072 0 463068 -343.72072 -343.72072 -0.0033130752 -0.0081175294 -0.007318565 0.0054968689 -343.72072 0 Loop time of 2.41455 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 = -343.720586503 -343.720724545 -343.720724545 Force two-norm initial, final = 0.213394 1.5841e-05 Force max component initial, final = 0.196178 9.97848e-06 Final line search alpha, max atom move = 1 9.97848e-06 Iterations, force evaluations = 673 1346 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1912 | 2.1912 | 2.1912 | 0.0 | 90.75 Neigh | 0.056675 | 0.056675 | 0.056675 | 0.0 | 2.35 Comm | 0.043486 | 0.043486 | 0.043486 | 0.0 | 1.80 Output | 0.00019884 | 0.00019884 | 0.00019884 | 0.0 | 0.01 Modify | 0.0012805 | 0.0012805 | 0.0012805 | 0.0 | 0.05 Other | | 0.1217 | | | 5.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5716 ave 5716 max 5716 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35758 ave 35758 max 35758 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35758 Ave neighs/atom = 308.259 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 : 463068 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 463068 -343.7639 -343.7639 -71.934514 135.46466 -24.014294 -327.25391 -343.7639 0 463100 -343.76446 -343.76446 7.3159532 0.49342955 -15.990202 37.444632 -343.76446 0 463200 -343.7645 -343.7645 -1.8977164 -8.967691 -1.4867683 4.76131 -343.7645 0 463300 -343.76451 -343.76451 -1.6376599 -2.3887054 -4.3337871 1.809513 -343.76451 0 463400 -343.76451 -343.76451 -1.1086666 -1.1732005 -1.2465103 -0.90628889 -343.76451 0 463500 -343.76451 -343.76451 0.15519677 0.056548775 -0.067666069 0.4767076 -343.76451 0 463600 -343.76451 -343.76451 -0.020206061 -0.029574522 -0.022621139 -0.008422521 -343.76451 0 463700 -343.76451 -343.76451 -0.0037166114 -0.00025487643 -0.00061815527 -0.010276803 -343.76451 0 463800 -343.76451 -343.76451 3.7542475e-07 1.9649857e-06 1.6809591e-06 -2.5196705e-06 -343.76451 0 463900 -343.76451 -343.76451 9.6677142e-08 2.2499347e-07 -1.8192787e-08 8.3230737e-08 -343.76451 0 463950 -343.76451 -343.76451 2.0912839e-09 3.7197502e-09 -8.2068739e-09 1.0760975e-08 -343.76451 0 Loop time of 3.16068 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 = -343.763898648 -343.764506904 -343.764506904 Force two-norm initial, final = 0.450278 1.75998e-11 Force max component initial, final = 0.402287 1.32288e-11 Final line search alpha, max atom move = 1 1.32288e-11 Iterations, force evaluations = 882 1764 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.8703 | 2.8703 | 2.8703 | 0.0 | 90.81 Neigh | 0.072276 | 0.072276 | 0.072276 | 0.0 | 2.29 Comm | 0.056679 | 0.056679 | 0.056679 | 0.0 | 1.79 Output | 0.00028706 | 0.00028706 | 0.00028706 | 0.0 | 0.01 Modify | 0.0016582 | 0.0016582 | 0.0016582 | 0.0 | 0.05 Other | | 0.1595 | | | 5.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5708 ave 5708 max 5708 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35746 ave 35746 max 35746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35746 Ave neighs/atom = 308.155 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 : 463950 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 463950 -343.82982 -343.82982 -116.93647 191.55303 -43.740979 -498.62146 -343.82982 0 464000 -343.83116 -343.83116 -25.758001 -56.649307 -17.331461 -3.293235 -343.83116 0 464100 -343.83122 -343.83122 -0.83104099 -0.056609431 -0.8368304 -1.5996831 -343.83122 0 464200 -343.83122 -343.83122 0.44698826 0.26325461 0.98658667 0.09112349 -343.83122 0 464300 -343.83122 -343.83122 -0.91391676 -1.0616322 -1.5856575 -0.094460662 -343.83122 0 464400 -343.83122 -343.83122 0.2674263 0.22522983 0.57352684 0.0035222181 -343.83122 0 464500 -343.83122 -343.83122 0.0020634813 0.013740428 0.078976598 -0.086526582 -343.83122 0 464600 -343.83122 -343.83122 -0.0035598585 0.0030294035 0.0018426291 -0.015551608 -343.83122 0 464684 -343.83122 -343.83122 -0.031458832 -0.0054023353 -0.011520515 -0.077453646 -343.83122 0 Loop time of 2.67204 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 = -343.829822482 -343.831219091 -343.831219091 Force two-norm initial, final = 0.6797 9.66715e-05 Force max component initial, final = 0.612889 9.52079e-05 Final line search alpha, max atom move = 1 9.52079e-05 Iterations, force evaluations = 734 1468 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3907 | 2.3907 | 2.3907 | 0.0 | 89.47 Neigh | 0.096752 | 0.096752 | 0.096752 | 0.0 | 3.62 Comm | 0.049811 | 0.049811 | 0.049811 | 0.0 | 1.86 Output | 0.00025082 | 0.00025082 | 0.00025082 | 0.0 | 0.01 Modify | 0.0013707 | 0.0013707 | 0.0013707 | 0.0 | 0.05 Other | | 0.1331 | | | 4.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5716 ave 5716 max 5716 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35731 ave 35731 max 35731 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35731 Ave neighs/atom = 308.026 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 : 464684 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 464684 -343.91678 -343.91678 -145.27553 256.3276 -51.548547 -640.60564 -343.91678 0 464700 -343.91873 -343.91873 31.608575 -7.6575008 57.582264 44.90096 -343.91873 0 464800 -343.91914 -343.91914 -19.383724 -37.452265 -13.984957 -6.71395 -343.91914 0 464900 -343.91915 -343.91915 -1.3790856 -1.5456669 -2.1709202 -0.42066972 -343.91915 0 465000 -343.91915 -343.91915 0.45303898 0.37404444 0.25041869 0.73465381 -343.91915 0 465100 -343.91915 -343.91915 -0.17252573 -0.2533135 -0.12531867 -0.13894503 -343.91915 0 465200 -343.91915 -343.91915 -0.076553638 -0.2179745 -0.062459951 0.050773539 -343.91915 0 465300 -343.91915 -343.91915 0.032969802 0.030391918 -0.058776094 0.12729358 -343.91915 0 465400 -343.91915 -343.91915 -0.044310639 -0.032813215 -0.055712386 -0.044406315 -343.91915 0 465500 -343.91915 -343.91915 7.5258113e-06 -5.0012677e-05 0.00016919868 -9.6608567e-05 -343.91915 0 465600 -343.91915 -343.91915 1.9615282e-06 1.8318582e-06 1.2219664e-05 -8.1669376e-06 -343.91915 0 465645 -343.91915 -343.91915 6.1847013e-08 -4.1006302e-07 9.794433e-07 -3.8383924e-07 -343.91915 0 Loop time of 3.54695 on 1 procs for 961 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.916780418 -343.919151939 -343.919151939 Force two-norm initial, final = 0.877858 3.81378e-09 Force max component initial, final = 0.787291 1.20357e-09 Final line search alpha, max atom move = 1 1.20357e-09 Iterations, force evaluations = 961 1922 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.1231 | 3.1231 | 3.1231 | 0.0 | 88.05 Neigh | 0.17952 | 0.17952 | 0.17952 | 0.0 | 5.06 Comm | 0.068312 | 0.068312 | 0.068312 | 0.0 | 1.93 Output | 0.00030899 | 0.00030899 | 0.00030899 | 0.0 | 0.01 Modify | 0.0017929 | 0.0017929 | 0.0017929 | 0.0 | 0.05 Other | | 0.1739 | | | 4.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5708 ave 5708 max 5708 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35752 ave 35752 max 35752 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35752 Ave neighs/atom = 308.207 Neighbor list builds = 160 Dangerous builds = 108 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 465645 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 465645 -344.02227 -344.02227 -172.55103 307.85173 -59.719052 -765.78578 -344.02227 0 465700 -344.02557 -344.02557 36.865024 50.626317 10.484078 49.484678 -344.02557 0 465800 -344.02572 -344.02572 -0.12103837 3.0207473 -1.1553429 -2.2285195 -344.02572 0 465900 -344.02572 -344.02572 -1.3974726 -1.761428 -1.6541948 -0.77679489 -344.02572 0 466000 -344.02572 -344.02572 0.19907522 0.29986509 0.1877577 0.10960286 -344.02572 0 466100 -344.02572 -344.02572 0.1193226 0.26487429 0.37065465 -0.27756114 -344.02572 0 466200 -344.02572 -344.02572 0.044984181 0.0020062585 0.045470592 0.087475693 -344.02572 0 466300 -344.02572 -344.02572 0.036508902 0.17899665 0.056074207 -0.12554415 -344.02572 0 466400 -344.02572 -344.02572 -0.0049760809 -0.0084083505 -0.0021752849 -0.0043446072 -344.02572 0 466500 -344.02572 -344.02572 -3.5537986e-05 -6.9678278e-05 3.8589662e-05 -7.5525343e-05 -344.02572 0 466600 -344.02572 -344.02572 2.1827367e-08 1.3992121e-07 7.7464069e-08 -1.5190318e-07 -344.02572 0 466627 -344.02572 -344.02572 -1.0821678e-08 -1.0162894e-07 2.248411e-08 4.66798e-08 -344.02572 0 Loop time of 3.51334 on 1 procs for 982 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -344.022265162 -344.025719831 -344.025719831 Force two-norm initial, final = 1.04998 1.85477e-10 Force max component initial, final = 0.940954 1.24825e-10 Final line search alpha, max atom move = 1 1.24825e-10 Iterations, force evaluations = 982 1964 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.1903 | 3.1903 | 3.1903 | 0.0 | 90.80 Neigh | 0.080714 | 0.080714 | 0.080714 | 0.0 | 2.30 Comm | 0.062967 | 0.062967 | 0.062967 | 0.0 | 1.79 Output | 0.00028491 | 0.00028491 | 0.00028491 | 0.0 | 0.01 Modify | 0.0018749 | 0.0018749 | 0.0018749 | 0.0 | 0.05 Other | | 0.1772 | | | 5.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5716 ave 5716 max 5716 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35764 ave 35764 max 35764 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35764 Ave neighs/atom = 308.31 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 : 466627 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 466627 -344.14269 -344.14269 -203.62018 326.43633 -69.247069 -868.04982 -344.14269 0 466700 -344.14709 -344.14709 -22.507576 -22.012001 -6.3109312 -39.199795 -344.14709 0 466800 -344.14718 -344.14718 -2.5504827 -5.7107148 -2.7545073 0.81377394 -344.14718 0 466900 -344.14718 -344.14718 -0.21911979 0.022435837 1.4804036 -2.1601987 -344.14718 0 467000 -344.14718 -344.14718 -0.0083461927 -0.2868826 0.12382322 0.1380208 -344.14718 0 467100 -344.14718 -344.14718 0.41164322 0.25031617 0.85620075 0.12841272 -344.14718 0 467200 -344.14718 -344.14718 0.049938891 0.059994662 0.030152561 0.05966945 -344.14718 0 467300 -344.14718 -344.14718 0.011098886 -0.022221713 0.019009128 0.036509243 -344.14718 0 467400 -344.14718 -344.14718 -1.5351296e-05 8.5782118e-05 9.1807863e-05 -0.00022364387 -344.14718 0 467500 -344.14718 -344.14718 -6.4240701e-10 5.0864429e-09 -1.7122641e-09 -5.3013998e-09 -344.14718 0 467548 -344.14718 -344.14718 2.0810709e-09 -1.4564826e-08 5.1708596e-09 1.5637179e-08 -344.14718 0 Loop time of 3.34647 on 1 procs for 921 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -344.14268775 -344.147179222 -344.147179222 Force two-norm initial, final = 1.18034 2.95262e-11 Force max component initial, final = 1.06637 1.92119e-11 Final line search alpha, max atom move = 1 1.92119e-11 Iterations, force evaluations = 921 1842 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.0073 | 3.0073 | 3.0073 | 0.0 | 89.86 Neigh | 0.10784 | 0.10784 | 0.10784 | 0.0 | 3.22 Comm | 0.061949 | 0.061949 | 0.061949 | 0.0 | 1.85 Output | 0.00031018 | 0.00031018 | 0.00031018 | 0.0 | 0.01 Modify | 0.0017478 | 0.0017478 | 0.0017478 | 0.0 | 0.05 Other | | 0.1673 | | | 5.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5716 ave 5716 max 5716 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35787 ave 35787 max 35787 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35787 Ave neighs/atom = 308.509 Neighbor list builds = 96 Dangerous builds = 55 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 467548 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 467548 -344.27276 -344.27276 -216.43052 342.10434 -70.424139 -920.97177 -344.27276 0 467600 -344.27771 -344.27771 -9.6637343 -38.189161 -0.40506061 9.6030188 -344.27771 0 467700 -344.27793 -344.27793 -2.7700422 -2.3663768 -5.4641598 -0.47958995 -344.27793 0 467800 -344.27794 -344.27794 -3.0662921 -3.0189567 1.2952732 -7.4751928 -344.27794 0 467900 -344.27794 -344.27794 0.65670485 0.75879973 0.59078457 0.62053025 -344.27794 0 468000 -344.27794 -344.27794 -0.059117588 -0.26150533 -0.17351711 0.25766968 -344.27794 0 468085 -344.27794 -344.27794 0.086186894 -0.0030420312 0.11321946 0.14838325 -344.27794 0 Loop time of 2.02215 on 1 procs for 537 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -344.272762393 -344.277939598 -344.277939598 Force two-norm initial, final = 1.25064 0.000245226 Force max component initial, final = 1.13109 0.00018226 Final line search alpha, max atom move = 1 0.00018226 Iterations, force evaluations = 537 1074 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7477 | 1.7477 | 1.7477 | 0.0 | 86.43 Neigh | 0.13451 | 0.13451 | 0.13451 | 0.0 | 6.65 Comm | 0.040902 | 0.040902 | 0.040902 | 0.0 | 2.02 Output | 0.00017524 | 0.00017524 | 0.00017524 | 0.0 | 0.01 Modify | 0.0010433 | 0.0010433 | 0.0010433 | 0.0 | 0.05 Other | | 0.09784 | | | 4.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5716 ave 5716 max 5716 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35810 ave 35810 max 35810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35810 Ave neighs/atom = 308.707 Neighbor list builds = 120 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 : 468085 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 468085 -344.40546 -344.40546 -211.21185 342.91063 -62.696648 -913.84953 -344.40546 0 468100 -344.40975 -344.40975 45.998499 134.47962 94.694721 -91.178838 -344.40975 0 468200 -344.41067 -344.41067 -16.829376 -10.425889 -45.509964 5.447726 -344.41067 0 468300 -344.41075 -344.41075 4.0173542 6.7861477 1.4653064 3.8006083 -344.41075 0 468400 -344.41075 -344.41075 -0.25460001 -0.28888204 -0.28886696 -0.18605104 -344.41075 0 468500 -344.41075 -344.41075 -0.19963686 -0.12063415 -0.074457228 -0.40381919 -344.41075 0 468600 -344.41075 -344.41075 -0.015626715 -0.15662374 -0.048412321 0.15815592 -344.41075 0 468700 -344.41075 -344.41075 0.035388785 0.04398815 0.053032245 0.0091459609 -344.41075 0 468800 -344.41075 -344.41075 -0.037622165 -0.01105322 -0.0064035789 -0.095409696 -344.41075 0 468900 -344.41075 -344.41075 -0.0084690104 -0.0030504619 -0.015682219 -0.0066743499 -344.41075 0 468963 -344.41075 -344.41075 0.00015682054 0.0011300453 0.00069827708 -0.0013578607 -344.41075 0 Loop time of 3.27768 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 = -344.405460563 -344.410752764 -344.410752764 Force two-norm initial, final = 1.24293 5.16235e-06 Force max component initial, final = 1.12204 1.66745e-06 Final line search alpha, max atom move = 1 1.66745e-06 Iterations, force evaluations = 878 1756 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.8533 | 2.8533 | 2.8533 | 0.0 | 87.05 Neigh | 0.19755 | 0.19755 | 0.19755 | 0.0 | 6.03 Comm | 0.06534 | 0.06534 | 0.06534 | 0.0 | 1.99 Output | 0.00026393 | 0.00026393 | 0.00026393 | 0.0 | 0.01 Modify | 0.0016537 | 0.0016537 | 0.0016537 | 0.0 | 0.05 Other | | 0.1595 | | | 4.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5716 ave 5716 max 5716 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35822 ave 35822 max 35822 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35822 Ave neighs/atom = 308.81 Neighbor list builds = 176 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 : 468963 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 468963 -344.53169 -344.53169 -204.73138 299.32081 -53.331863 -860.18308 -344.53169 0 469000 -344.53602 -344.53602 5.3380496 46.601766 -26.267062 -4.3205554 -344.53602 0 469100 -344.53642 -344.53642 -2.4766968 5.4416816 -2.3487304 -10.523042 -344.53642 0 469200 -344.53643 -344.53643 0.63958413 0.029374564 1.3472621 0.5421157 -344.53643 0 469300 -344.53643 -344.53643 -0.20590948 -0.27280014 -0.36589635 0.020968055 -344.53643 0 469400 -344.53643 -344.53643 -0.099382343 0.16447628 -0.50292186 0.040298547 -344.53643 0 469500 -344.53643 -344.53643 -0.16328322 -0.18162157 -0.16070492 -0.14752316 -344.53643 0 469600 -344.53643 -344.53643 -0.02464435 -0.22736414 0.057611398 0.095819688 -344.53643 0 469700 -344.53643 -344.53643 0.051425352 0.092060912 0.096637611 -0.034422467 -344.53643 0 469800 -344.53643 -344.53643 -0.0092664378 0.022235825 0.0060394201 -0.056074558 -344.53643 0 469900 -344.53643 -344.53643 -0.050714259 -0.032937113 -0.082895067 -0.036310598 -344.53643 0 470000 -344.53643 -344.53643 0.0093907851 0.032771583 -0.079250306 0.074651078 -344.53643 0 470100 -344.53643 -344.53643 0.0037961028 0.003849434 0.0042703699 0.0032685044 -344.53643 0 470159 -344.53643 -344.53643 -4.3484259e-06 5.2173068e-05 -6.8307826e-05 3.0894805e-06 -344.53643 0 Loop time of 4.28233 on 1 procs for 1196 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -344.531685717 -344.536427154 -344.536427154 Force two-norm initial, final = 1.16014 3.63953e-07 Force max component initial, final = 1.05587 8.38357e-08 Final line search alpha, max atom move = 1 8.38357e-08 Iterations, force evaluations = 1196 2392 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.8899 | 3.8899 | 3.8899 | 0.0 | 90.84 Neigh | 0.096107 | 0.096107 | 0.096107 | 0.0 | 2.24 Comm | 0.077276 | 0.077276 | 0.077276 | 0.0 | 1.80 Output | 0.00037026 | 0.00037026 | 0.00037026 | 0.0 | 0.01 Modify | 0.0022974 | 0.0022974 | 0.0022974 | 0.0 | 0.05 Other | | 0.2164 | | | 5.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5716 ave 5716 max 5716 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35842 ave 35842 max 35842 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35842 Ave neighs/atom = 308.983 Neighbor list builds = 86 Dangerous builds = 48 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 470159 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 470159 -344.64078 -344.64078 -173.26513 244.42586 -26.668082 -737.55316 -344.64078 0 470200 -344.64417 -344.64417 6.1966782 5.6454318 1.7605917 11.184011 -344.64417 0 470300 -344.64431 -344.64431 -1.6993472 -2.4305115 1.6149883 -4.2825184 -344.64431 0 470400 -344.64432 -344.64432 -3.6839302 -5.4479421 -1.4451734 -4.1586751 -344.64432 0 470500 -344.64432 -344.64432 0.78883978 0.12600138 -0.18451364 2.4250316 -344.64432 0 470600 -344.64432 -344.64432 0.034320002 0.088262327 -0.11347694 0.12817462 -344.64432 0 470700 -344.64432 -344.64432 -0.080020796 0.0095827372 -0.097167958 -0.15247717 -344.64432 0 470800 -344.64432 -344.64432 -0.1018289 -0.077316606 -0.20511366 -0.023056443 -344.64432 0 470900 -344.64432 -344.64432 0.19821221 0.22231659 0.11095472 0.26136533 -344.64432 0 471000 -344.64432 -344.64432 -4.2029814e-05 -0.0038860386 0.010592971 -0.0068330216 -344.64432 0 471039 -344.64432 -344.64432 -0.0032738976 -0.0025882547 -0.003083553 -0.0041498851 -344.64432 0 Loop time of 3.16433 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 = -344.640783675 -344.644317098 -344.644317098 Force two-norm initial, final = 0.989115 7.39835e-06 Force max component initial, final = 0.905127 5.0935e-06 Final line search alpha, max atom move = 1 5.0935e-06 Iterations, force evaluations = 880 1760 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.8648 | 2.8648 | 2.8648 | 0.0 | 90.54 Neigh | 0.081123 | 0.081123 | 0.081123 | 0.0 | 2.56 Comm | 0.057379 | 0.057379 | 0.057379 | 0.0 | 1.81 Output | 0.00026488 | 0.00026488 | 0.00026488 | 0.0 | 0.01 Modify | 0.0016744 | 0.0016744 | 0.0016744 | 0.0 | 0.05 Other | | 0.1591 | | | 5.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5716 ave 5716 max 5716 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35846 ave 35846 max 35846 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35846 Ave neighs/atom = 309.017 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 : 471039 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 471039 -344.72207 -344.72207 -121.99026 155.38262 5.0283125 -526.38172 -344.72207 0 471100 -344.7239 -344.7239 -8.8878323 -17.900266 -13.806059 5.0428278 -344.7239 0 471200 -344.72396 -344.72396 -0.018547055 -6.9175299 1.5785503 5.2833384 -344.72396 0 471300 -344.72396 -344.72396 0.47235711 0.075723074 0.37599451 0.96535374 -344.72396 0 471400 -344.72397 -344.72397 0.040281667 0.019123534 0.11139007 -0.0096686072 -344.72397 0 471500 -344.72397 -344.72397 -0.089287715 -0.12862613 -0.18065585 0.041418831 -344.72397 0 471600 -344.72397 -344.72397 0.077986377 0.056875159 0.063929312 0.11315466 -344.72397 0 471700 -344.72397 -344.72397 -0.034518494 -0.0048027115 0.0089488095 -0.10770158 -344.72397 0 471800 -344.72397 -344.72397 -0.026004802 -0.041859004 -0.024853656 -0.011301745 -344.72397 0 471900 -344.72397 -344.72397 0.009923164 0.0082531105 0.011384547 0.010131835 -344.72397 0 472000 -344.72397 -344.72397 -0.00020066679 -0.00032969552 5.4595673e-05 -0.00032690052 -344.72397 0 472100 -344.72397 -344.72397 -6.6650721e-06 -0.00079455165 -0.0019043717 0.0026789281 -344.72397 0 472177 -344.72397 -344.72397 -2.5358751e-07 -2.8218689e-08 6.2160587e-08 -7.9470442e-07 -344.72397 0 Loop time of 4.0505 on 1 procs for 1138 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -344.722071779 -344.723965203 -344.723965203 Force two-norm initial, final = 0.700665 9.97942e-10 Force max component initial, final = 0.645849 9.75177e-10 Final line search alpha, max atom move = 1 9.75177e-10 Iterations, force evaluations = 1138 2276 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.6988 | 3.6988 | 3.6988 | 0.0 | 91.32 Neigh | 0.071254 | 0.071254 | 0.071254 | 0.0 | 1.76 Comm | 0.072003 | 0.072003 | 0.072003 | 0.0 | 1.78 Output | 0.00038123 | 0.00038123 | 0.00038123 | 0.0 | 0.01 Modify | 0.0021489 | 0.0021489 | 0.0021489 | 0.0 | 0.05 Other | | 0.2059 | | | 5.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5716 ave 5716 max 5716 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35842 ave 35842 max 35842 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35842 Ave neighs/atom = 308.983 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 : 472177 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 472177 -344.76628 -344.76628 -69.952835 42.335835 38.190165 -290.38451 -344.76628 0 472200 -344.76676 -344.76676 -10.279192 59.452583 -61.806024 -28.484136 -344.76676 0 472300 -344.76686 -344.76686 -1.2635577 -0.7365777 -0.34945681 -2.7046387 -344.76686 0 472400 -344.76686 -344.76686 -1.7427511 -2.5709456 -0.47158696 -2.1857207 -344.76686 0 472500 -344.76686 -344.76686 -0.1109148 -0.27012 -0.48780943 0.42518501 -344.76686 0 472600 -344.76686 -344.76686 0.012369232 -0.055674366 -0.0049786906 0.097760751 -344.76686 0 472700 -344.76686 -344.76686 0.0047042197 0.0051035913 0.0034293418 0.005579726 -344.76686 0 472800 -344.76686 -344.76686 0.00040396318 0.0014761705 0.00077333197 -0.001037613 -344.76686 0 472900 -344.76686 -344.76686 1.0845292e-06 -1.508281e-06 4.0897114e-06 6.7215711e-07 -344.76686 0 472917 -344.76686 -344.76686 -0.00043524033 -0.00039776302 -0.00040995416 -0.00049800381 -344.76686 0 Loop time of 2.6657 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 = -344.766275242 -344.766862319 -344.766862319 Force two-norm initial, final = 0.378698 9.32812e-07 Force max component initial, final = 0.35624 6.10983e-07 Final line search alpha, max atom move = 1 6.10983e-07 Iterations, force evaluations = 740 1480 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4056 | 2.4056 | 2.4056 | 0.0 | 90.24 Neigh | 0.075596 | 0.075596 | 0.075596 | 0.0 | 2.84 Comm | 0.048824 | 0.048824 | 0.048824 | 0.0 | 1.83 Output | 0.0002563 | 0.0002563 | 0.0002563 | 0.0 | 0.01 Modify | 0.0013959 | 0.0013959 | 0.0013959 | 0.0 | 0.05 Other | | 0.1341 | | | 5.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5716 ave 5716 max 5716 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35862 ave 35862 max 35862 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35862 Ave neighs/atom = 309.155 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 : 472917 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 472917 -344.76833 -344.76833 -2.9983324 -71.174549 71.26235 -9.0827979 -344.76833 0 473000 -344.76838 -344.76838 2.4985515 0.58942394 2.0719075 4.8343232 -344.76838 0 473100 -344.76838 -344.76838 0.69059568 -0.089261079 0.24776292 1.9132852 -344.76838 0 473200 -344.76838 -344.76838 -0.054112361 0.25864481 -0.059139338 -0.36184255 -344.76838 0 473300 -344.76838 -344.76838 0.15232924 0.22653199 0.083765651 0.14669007 -344.76838 0 473400 -344.76838 -344.76838 0.068546878 0.10320366 -0.068478203 0.17091517 -344.76838 0 473500 -344.76838 -344.76838 0.00014959649 0.020886745 0.0029612518 -0.023399208 -344.76838 0 473600 -344.76838 -344.76838 -0.0027403899 -0.0037310022 -0.002958017 -0.0015321506 -344.76838 0 473700 -344.76838 -344.76838 2.5115219e-07 -5.2899464e-06 8.8212353e-06 -2.7778323e-06 -344.76838 0 473800 -344.76838 -344.76838 4.9546219e-09 6.0348457e-09 1.1334345e-08 -2.5053249e-09 -344.76838 0 473837 -344.76838 -344.76838 -1.0639995e-08 -6.4802153e-09 -8.107963e-09 -1.7331805e-08 -344.76838 0 Loop time of 3.24454 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 = -344.768331747 -344.768379287 -344.768379287 Force two-norm initial, final = 0.127504 6.00136e-11 Force max component initial, final = 0.0874173 2.12609e-11 Final line search alpha, max atom move = 1 2.12609e-11 Iterations, force evaluations = 920 1840 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.9906 | 2.9906 | 2.9906 | 0.0 | 92.17 Neigh | 0.02904 | 0.02904 | 0.02904 | 0.0 | 0.90 Comm | 0.05623 | 0.05623 | 0.05623 | 0.0 | 1.73 Output | 0.000283 | 0.000283 | 0.000283 | 0.0 | 0.01 Modify | 0.0017357 | 0.0017357 | 0.0017357 | 0.0 | 0.05 Other | | 0.1667 | | | 5.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5724 ave 5724 max 5724 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35850 ave 35850 max 35850 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35850 Ave neighs/atom = 309.052 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 : 473837 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 473837 -344.72919 -344.72919 59.140085 -193.48838 105.01293 265.89571 -344.72919 0 473900 -344.72967 -344.72967 -12.069087 -27.199529 8.3039447 -17.311677 -344.72967 0 474000 -344.7297 -344.7297 -2.3201599 -6.6312185 -1.4936447 1.1643835 -344.7297 0 474100 -344.7297 -344.7297 0.0017152688 0.96158959 -0.35198386 -0.60445992 -344.7297 0 474200 -344.7297 -344.7297 -0.04061506 0.048811973 -0.13589636 -0.03476079 -344.7297 0 474300 -344.7297 -344.7297 0.018504508 0.051385961 -0.052311231 0.056438793 -344.7297 0 474400 -344.7297 -344.7297 -0.012308533 -0.02018272 -0.012863265 -0.0038796124 -344.7297 0 474489 -344.7297 -344.7297 0.00037244503 0.00050395078 0.00067999615 -6.6611851e-05 -344.7297 0 Loop time of 2.37513 on 1 procs for 652 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -344.729189013 -344.72970118 -344.72970118 Force two-norm initial, final = 0.435165 1.06438e-06 Force max component initial, final = 0.326172 8.3412e-07 Final line search alpha, max atom move = 1 8.3412e-07 Iterations, force evaluations = 652 1304 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1207 | 2.1207 | 2.1207 | 0.0 | 89.29 Neigh | 0.089474 | 0.089474 | 0.089474 | 0.0 | 3.77 Comm | 0.044797 | 0.044797 | 0.044797 | 0.0 | 1.89 Output | 0.00019217 | 0.00019217 | 0.00019217 | 0.0 | 0.01 Modify | 0.0012491 | 0.0012491 | 0.0012491 | 0.0 | 0.05 Other | | 0.1187 | | | 5.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5724 ave 5724 max 5724 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35850 ave 35850 max 35850 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35850 Ave neighs/atom = 309.052 Neighbor list builds = 80 Dangerous builds = 42 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 474489 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 474489 -344.65555 -344.65555 125.02781 -280.76712 134.66975 521.18081 -344.65555 0 474500 -344.65689 -344.65689 -26.222846 -15.319397 -26.485992 -36.863148 -344.65689 0 474600 -344.65725 -344.65725 -4.4338457 45.408447 -34.525709 -24.184275 -344.65725 0 474700 -344.65727 -344.65727 2.9208501 8.3916617 2.2251537 -1.8542651 -344.65727 0 474800 -344.65727 -344.65727 -0.26724611 0.24113135 0.16781615 -1.2106858 -344.65727 0 474900 -344.65727 -344.65727 -0.053464138 -0.013507245 -0.30766485 0.16077968 -344.65727 0 475000 -344.65727 -344.65727 0.049170926 0.045016566 0.18990578 -0.087409567 -344.65727 0 475100 -344.65727 -344.65727 -0.0080806537 -0.0033516528 0.032221111 -0.053111419 -344.65727 0 475122 -344.65727 -344.65727 0.022280105 0.022153721 0.099847578 -0.055160984 -344.65727 0 Loop time of 2.32979 on 1 procs for 633 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -344.655552708 -344.65727278 -344.65727278 Force two-norm initial, final = 0.767552 0.000150696 Force max component initial, final = 0.639369 0.000122491 Final line search alpha, max atom move = 1 0.000122491 Iterations, force evaluations = 633 1266 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0586 | 2.0586 | 2.0586 | 0.0 | 88.36 Neigh | 0.10979 | 0.10979 | 0.10979 | 0.0 | 4.71 Comm | 0.044829 | 0.044829 | 0.044829 | 0.0 | 1.92 Output | 0.00021601 | 0.00021601 | 0.00021601 | 0.0 | 0.01 Modify | 0.001204 | 0.001204 | 0.001204 | 0.0 | 0.05 Other | | 0.1151 | | | 4.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5724 ave 5724 max 5724 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35874 ave 35874 max 35874 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35874 Ave neighs/atom = 309.259 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 : 475122 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 475122 -344.55765 -344.55765 176.24575 -340.12319 159.16678 709.69365 -344.55765 0 475200 -344.56062 -344.56062 -17.841932 -1.0713692 -27.214618 -25.239809 -344.56062 0 475300 -344.56068 -344.56068 -0.33275223 -0.67522957 -0.71187308 0.38884595 -344.56068 0 475400 -344.56069 -344.56069 -1.220861 -0.70578417 -3.150339 0.19354023 -344.56069 0 475500 -344.56069 -344.56069 0.46096875 0.75302804 0.23142843 0.39844978 -344.56069 0 475600 -344.56069 -344.56069 0.047614091 0.10091885 0.13400644 -0.092083016 -344.56069 0 475615 -344.56069 -344.56069 -0.085527386 -0.11144184 -0.03381622 -0.1113241 -344.56069 0 Loop time of 1.83048 on 1 procs for 493 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -344.55765215 -344.560685809 -344.560685809 Force two-norm initial, final = 1.01607 0.000203344 Force max component initial, final = 0.870745 0.000136793 Final line search alpha, max atom move = 1 0.000136793 Iterations, force evaluations = 493 986 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6027 | 1.6027 | 1.6027 | 0.0 | 87.55 Neigh | 0.10103 | 0.10103 | 0.10103 | 0.0 | 5.52 Comm | 0.036036 | 0.036036 | 0.036036 | 0.0 | 1.97 Output | 0.00016117 | 0.00016117 | 0.00016117 | 0.0 | 0.01 Modify | 0.00093746 | 0.00093746 | 0.00093746 | 0.0 | 0.05 Other | | 0.08965 | | | 4.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5724 ave 5724 max 5724 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35882 ave 35882 max 35882 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35882 Ave neighs/atom = 309.328 Neighbor list builds = 90 Dangerous builds = 50 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 475615 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 475615 -344.49126 -344.49126 120.04267 5.7256628 -133.68817 488.09053 -344.49126 0 475700 -344.49267 -344.49267 12.414687 -8.0896732 24.264485 21.06925 -344.49267 0 475800 -344.49269 -344.49269 -2.9973709 -3.5154402 0.95495447 -6.4316268 -344.49269 0 475900 -344.49269 -344.49269 -0.32427204 -0.67720721 -0.029370323 -0.26623857 -344.49269 0 476000 -344.49269 -344.49269 -0.039691663 0.13190881 -0.20671044 -0.044273367 -344.49269 0 476100 -344.49269 -344.49269 0.013680347 0.0740941 -0.035556963 0.0025039044 -344.49269 0 476200 -344.49269 -344.49269 0.043109116 0.090902125 -0.072923907 0.11134913 -344.49269 0 476300 -344.49269 -344.49269 0.044427022 -0.0012431502 0.10185031 0.032673903 -344.49269 0 476400 -344.49269 -344.49269 -0.0033241768 0.0059801411 -0.0058658938 -0.010086778 -344.49269 0 476500 -344.49269 -344.49269 0.0016144501 0.0022504522 0.0020310528 0.00056184519 -344.49269 0 476581 -344.49269 -344.49269 0.00040820443 0.00010656696 0.0004496458 0.00066840052 -344.49269 0 Loop time of 3.5148 on 1 procs for 966 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -344.49126453 -344.492693778 -344.492693778 Force two-norm initial, final = 0.644651 1.22397e-06 Force max component initial, final = 0.598966 8.20169e-07 Final line search alpha, max atom move = 1 8.20169e-07 Iterations, force evaluations = 966 1932 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.1385 | 3.1385 | 3.1385 | 0.0 | 89.29 Neigh | 0.13227 | 0.13227 | 0.13227 | 0.0 | 3.76 Comm | 0.066211 | 0.066211 | 0.066211 | 0.0 | 1.88 Output | 0.00029516 | 0.00029516 | 0.00029516 | 0.0 | 0.01 Modify | 0.0018058 | 0.0018058 | 0.0018058 | 0.0 | 0.05 Other | | 0.1757 | | | 5.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5724 ave 5724 max 5724 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35862 ave 35862 max 35862 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35862 Ave neighs/atom = 309.155 Neighbor list builds = 118 Dangerous builds = 70 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 476581 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 476581 -344.36831 -344.36831 202.24665 -389.58469 118.11997 878.20465 -344.36831 0 476600 -344.37228 -344.37228 -9.9796309 -20.982704 -14.724337 5.7681478 -344.37228 0 476700 -344.37285 -344.37285 0.65567356 -1.0913868 -0.75303076 3.8114382 -344.37285 0 476800 -344.37286 -344.37286 -1.9552366 -2.8098735 -1.7169763 -1.33886 -344.37286 0 476900 -344.37286 -344.37286 -0.88475854 -1.7314006 -0.70328812 -0.21958696 -344.37286 0 477000 -344.37286 -344.37286 -0.11946776 -0.067402646 -0.49971742 0.20871679 -344.37286 0 477100 -344.37286 -344.37286 -0.35865375 -0.48568655 -0.30960415 -0.28067056 -344.37286 0 477200 -344.37286 -344.37286 0.095051776 -0.0537517 0.042554172 0.29635285 -344.37286 0 477213 -344.37286 -344.37286 0.021012084 0.04360919 0.031864002 -0.012436939 -344.37286 0 Loop time of 2.28321 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 = -344.36831152 -344.372857838 -344.372857838 Force two-norm initial, final = 1.22791 9.0327e-05 Force max component initial, final = 1.07784 5.35492e-05 Final line search alpha, max atom move = 1 5.35492e-05 Iterations, force evaluations = 632 1264 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0555 | 2.0555 | 2.0555 | 0.0 | 90.03 Neigh | 0.069479 | 0.069479 | 0.069479 | 0.0 | 3.04 Comm | 0.042014 | 0.042014 | 0.042014 | 0.0 | 1.84 Output | 0.00020623 | 0.00020623 | 0.00020623 | 0.0 | 0.01 Modify | 0.0012119 | 0.0012119 | 0.0012119 | 0.0 | 0.05 Other | | 0.1148 | | | 5.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5724 ave 5724 max 5724 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35834 ave 35834 max 35834 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35834 Ave neighs/atom = 308.914 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 : 477213 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 477213 -344.2476 -344.2476 203.62909 -389.18865 117.61483 882.46108 -344.2476 0 477300 -344.25209 -344.25209 -9.6951769 -7.6594714 -6.6154275 -14.810632 -344.25209 0 477400 -344.25216 -344.25216 1.7224113 2.0765363 2.7275299 0.36316766 -344.25216 0 477500 -344.25216 -344.25216 -1.9678673 -2.3222623 -2.1499909 -1.4313487 -344.25216 0 477600 -344.25216 -344.25216 -0.68589673 -0.40830064 -0.77335549 -0.87603406 -344.25216 0 477700 -344.25216 -344.25216 0.17024595 0.21555099 0.14669605 0.1484908 -344.25216 0 477800 -344.25216 -344.25216 -0.024686802 -0.12874966 -0.055659494 0.11034875 -344.25216 0 477900 -344.25216 -344.25216 -0.035320422 -0.03551229 -0.047720803 -0.022728175 -344.25216 0 478000 -344.25216 -344.25216 -6.294668e-05 -0.0003632887 -0.0028609069 0.0030353555 -344.25216 0 478100 -344.25216 -344.25216 7.0166838e-06 -0.00014048814 0.00013070009 3.08381e-05 -344.25216 0 478122 -344.25216 -344.25216 0.00024766407 -0.00011609496 0.00036551682 0.00049357035 -344.25216 0 Loop time of 3.27218 on 1 procs for 909 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -344.247600402 -344.252164429 -344.252164429 Force two-norm initial, final = 1.23327 7.69971e-07 Force max component initial, final = 1.08331 6.05826e-07 Final line search alpha, max atom move = 1 6.05826e-07 Iterations, force evaluations = 909 1818 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.9534 | 2.9534 | 2.9534 | 0.0 | 90.26 Neigh | 0.092004 | 0.092004 | 0.092004 | 0.0 | 2.81 Comm | 0.059828 | 0.059828 | 0.059828 | 0.0 | 1.83 Output | 0.00028539 | 0.00028539 | 0.00028539 | 0.0 | 0.01 Modify | 0.0017161 | 0.0017161 | 0.0017161 | 0.0 | 0.05 Other | | 0.1649 | | | 5.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5724 ave 5724 max 5724 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35819 ave 35819 max 35819 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35819 Ave neighs/atom = 308.784 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 : 478122 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 478122 -344.13441 -344.13441 197.37563 -368.21744 109.4613 850.88304 -344.13441 0 478200 -344.13843 -344.13843 0.81367041 -0.80646622 1.6454775 1.602 -344.13843 0 478300 -344.1385 -344.1385 -0.92176441 2.1401107 -0.4017597 -4.5036443 -344.1385 0 478400 -344.1385 -344.1385 -2.6931783 -3.0796804 -4.1773971 -0.82245746 -344.1385 0 478500 -344.1385 -344.1385 0.27492077 0.52945992 -0.16343552 0.45873792 -344.1385 0 478600 -344.1385 -344.1385 -0.048865906 -0.026424548 -0.008670499 -0.11150267 -344.1385 0 478700 -344.1385 -344.1385 0.00060695672 0.00054713755 0.00030895857 0.00096477405 -344.1385 0 478760 -344.1385 -344.1385 0.00038886802 0.00043844629 7.1377209e-05 0.00065678056 -344.1385 0 Loop time of 2.30428 on 1 procs for 638 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 = -344.134413252 -344.138501353 -344.138501353 Force two-norm initial, final = 1.18391 1.23257e-06 Force max component initial, final = 1.04479 8.06362e-07 Final line search alpha, max atom move = 1 8.06362e-07 Iterations, force evaluations = 638 1276 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0752 | 2.0752 | 2.0752 | 0.0 | 90.06 Neigh | 0.069678 | 0.069678 | 0.069678 | 0.0 | 3.02 Comm | 0.042418 | 0.042418 | 0.042418 | 0.0 | 1.84 Output | 0.00020123 | 0.00020123 | 0.00020123 | 0.0 | 0.01 Modify | 0.0012226 | 0.0012226 | 0.0012226 | 0.0 | 0.05 Other | | 0.1156 | | | 5.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5716 ave 5716 max 5716 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35811 ave 35811 max 35811 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35811 Ave neighs/atom = 308.716 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 : 478760 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 478760 -344.03497 -344.03497 164.0916 -340.52535 93.452667 739.34748 -344.03497 0 478800 -344.03798 -344.03798 34.934018 3.4751278 86.584818 14.74211 -344.03798 0 478900 -344.03811 -344.03811 -0.87745544 -0.055526757 -0.41447189 -2.1623677 -344.03811 0 479000 -344.03811 -344.03811 2.098649 1.7970898 2.8324659 1.6663912 -344.03811 0 479100 -344.03811 -344.03811 0.79415725 0.43072675 1.136336 0.81540898 -344.03811 0 479200 -344.03811 -344.03811 -0.12941094 -0.60231455 0.1920122 0.022069533 -344.03811 0 479298 -344.03811 -344.03811 -0.00166514 -0.0079744972 -0.0037635605 0.0067426378 -344.03811 0 Loop time of 2.0029 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 = -344.034965306 -344.038110728 -344.038110728 Force two-norm initial, final = 1.03948 2.04415e-05 Force max component initial, final = 0.908048 9.79791e-06 Final line search alpha, max atom move = 1 9.79791e-06 Iterations, force evaluations = 538 1076 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7516 | 1.7516 | 1.7516 | 0.0 | 87.45 Neigh | 0.11254 | 0.11254 | 0.11254 | 0.0 | 5.62 Comm | 0.039552 | 0.039552 | 0.039552 | 0.0 | 1.97 Output | 0.00016403 | 0.00016403 | 0.00016403 | 0.0 | 0.01 Modify | 0.0010214 | 0.0010214 | 0.0010214 | 0.0 | 0.05 Other | | 0.09801 | | | 4.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5724 ave 5724 max 5724 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35782 ave 35782 max 35782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35782 Ave neighs/atom = 308.466 Neighbor list builds = 100 Dangerous builds = 60 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 479298 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 479298 -343.95323 -343.95323 152.4581 -265.33956 82.022783 640.69109 -343.95323 0 479300 -343.95344 -343.95344 62.046594 141.60258 96.239505 -51.702302 -343.95344 0 479400 -343.95543 -343.95543 -0.82536988 11.192232 -19.948928 6.2805856 -343.95543 0 479500 -343.95545 -343.95545 2.0157664 2.6105499 2.2046417 1.2321076 -343.95545 0 479600 -343.95545 -343.95545 0.02273982 -1.7805102 -0.31896348 2.1676931 -343.95545 0 479700 -343.95545 -343.95545 0.055876539 -0.088990176 -0.052382018 0.30900181 -343.95545 0 479800 -343.95545 -343.95545 0.37108103 0.12331471 0.67463432 0.31529405 -343.95545 0 479900 -343.95545 -343.95545 0.025310605 0.039209861 -0.044744435 0.081466388 -343.95545 0 480000 -343.95545 -343.95545 0.0094645322 0.0089555424 0.013149308 0.0062887464 -343.95545 0 480100 -343.95545 -343.95545 -0.0017405846 -0.0090751796 0.0050294795 -0.0011760535 -343.95545 0 480181 -343.95545 -343.95545 0.00063684822 0.0071325833 0.0013446671 -0.0065667058 -343.95545 0 Loop time of 3.19033 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 = -343.953234932 -343.955449412 -343.955449412 Force two-norm initial, final = 0.884651 1.24195e-05 Force max component initial, final = 0.787041 8.76471e-06 Final line search alpha, max atom move = 1 8.76471e-06 Iterations, force evaluations = 883 1766 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.8728 | 2.8728 | 2.8728 | 0.0 | 90.05 Neigh | 0.0969 | 0.0969 | 0.0969 | 0.0 | 3.04 Comm | 0.058593 | 0.058593 | 0.058593 | 0.0 | 1.84 Output | 0.00027418 | 0.00027418 | 0.00027418 | 0.0 | 0.01 Modify | 0.0016956 | 0.0016956 | 0.0016956 | 0.0 | 0.05 Other | | 0.1601 | | | 5.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5724 ave 5724 max 5724 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35794 ave 35794 max 35794 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35794 Ave neighs/atom = 308.569 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 : 480181 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 480181 -343.89197 -343.89197 105.75691 -207.77797 56.674848 468.37384 -343.89197 0 480200 -343.89305 -343.89305 -12.523243 23.287394 -36.433459 -24.423663 -343.89305 0 480300 -343.8932 -343.8932 0.40737254 17.048684 -3.3432221 -12.483345 -343.8932 0 480400 -343.89321 -343.89321 2.2812408 4.8874332 2.9705124 -1.0142232 -343.89321 0 480500 -343.89321 -343.89321 -0.57525228 -0.74070127 -0.61140845 -0.37364712 -343.89321 0 480600 -343.89321 -343.89321 -0.11787804 -0.1174276 -0.14247804 -0.093728475 -343.89321 0 480700 -343.89321 -343.89321 0.073438914 0.060098621 0.0566294 0.10358872 -343.89321 0 480744 -343.89321 -343.89321 0.01565571 0.0019352246 -0.00032914156 0.045361048 -343.89321 0 Loop time of 2.06527 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 = -343.891970079 -343.89320804 -343.89320804 Force two-norm initial, final = 0.653717 7.24302e-05 Force max component initial, final = 0.575469 5.57299e-05 Final line search alpha, max atom move = 1 5.57299e-05 Iterations, force evaluations = 563 1126 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.832 | 1.832 | 1.832 | 0.0 | 88.70 Neigh | 0.090409 | 0.090409 | 0.090409 | 0.0 | 4.38 Comm | 0.039287 | 0.039287 | 0.039287 | 0.0 | 1.90 Output | 0.00018191 | 0.00018191 | 0.00018191 | 0.0 | 0.01 Modify | 0.0010729 | 0.0010729 | 0.0010729 | 0.0 | 0.05 Other | | 0.1024 | | | 4.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5724 ave 5724 max 5724 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35782 ave 35782 max 35782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35782 Ave neighs/atom = 308.466 Neighbor list builds = 80 Dangerous builds = 42 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 480744 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 480744 -343.85276 -343.85276 68.457018 -132.27617 35.78269 301.86453 -343.85276 0 480800 -343.85326 -343.85326 13.586592 31.132678 -3.4249809 13.05208 -343.85326 0 480900 -343.85327 -343.85327 0.67598761 2.1399707 -0.81451366 0.70250577 -343.85327 0 481000 -343.85327 -343.85327 0.02094987 -0.050159833 0.2302851 -0.11727566 -343.85327 0 481100 -343.85328 -343.85328 -0.081279631 -0.097575968 -0.079452347 -0.066810579 -343.85328 0 481200 -343.85328 -343.85328 0.0094039885 -0.065938029 0.01955175 0.074598244 -343.85328 0 481300 -343.85328 -343.85328 -0.048864324 -0.054118931 -0.034576271 -0.05789777 -343.85328 0 481400 -343.85328 -343.85328 0.014935466 0.041867395 0.024708935 -0.021769932 -343.85328 0 481500 -343.85328 -343.85328 -0.048163533 -0.11741885 0.019098925 -0.046170675 -343.85328 0 481600 -343.85328 -343.85328 0.0038649794 -0.0050238107 0.015020342 0.0015984072 -343.85328 0 481700 -343.85328 -343.85328 -0.00051775088 -0.0018239111 -0.0012091396 0.001479798 -343.85328 0 481800 -343.85328 -343.85328 -1.5539052e-05 -2.457362e-05 2.0556282e-05 -4.2599817e-05 -343.85328 0 481900 -343.85328 -343.85328 -1.5091498e-06 -6.1445649e-06 3.3246659e-06 -1.7075505e-06 -343.85328 0 481992 -343.85328 -343.85328 -1.5989465e-08 -4.9556392e-08 -6.7536073e-09 8.3416033e-09 -343.85328 0 Loop time of 4.41929 on 1 procs for 1248 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.852758916 -343.853275043 -343.853275043 Force two-norm initial, final = 0.420454 6.29794e-11 Force max component initial, final = 0.370937 6.09052e-11 Final line search alpha, max atom move = 1 6.09052e-11 Iterations, force evaluations = 1248 2496 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.0565 | 4.0565 | 4.0565 | 0.0 | 91.79 Neigh | 0.056856 | 0.056856 | 0.056856 | 0.0 | 1.29 Comm | 0.077446 | 0.077446 | 0.077446 | 0.0 | 1.75 Output | 0.00038528 | 0.00038528 | 0.00038528 | 0.0 | 0.01 Modify | 0.0023944 | 0.0023944 | 0.0023944 | 0.0 | 0.05 Other | | 0.2257 | | | 5.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5724 ave 5724 max 5724 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35810 ave 35810 max 35810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35810 Ave neighs/atom = 308.707 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 : 481992 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 481992 -343.83664 -343.83664 24.969708 -53.645826 17.050106 111.50484 -343.83664 0 482000 -343.83671 -343.83671 27.983989 16.096602 29.018007 38.837357 -343.83671 0 482100 -343.83673 -343.83673 0.49989099 2.1118312 1.3486414 -1.9607997 -343.83673 0 482200 -343.83673 -343.83673 1.1133587 0.8627835 1.2688577 1.208435 -343.83673 0 482300 -343.83674 -343.83674 0.16403108 -0.013660954 0.13435024 0.37140397 -343.83674 0 482400 -343.83674 -343.83674 0.28395115 0.39994681 0.54030921 -0.088402572 -343.83674 0 482500 -343.83674 -343.83674 0.055294885 0.099499381 0.089402037 -0.023016762 -343.83674 0 482600 -343.83674 -343.83674 0.033671633 0.056741582 0.057340064 -0.013066746 -343.83674 0 482700 -343.83674 -343.83674 -0.0017722587 -0.016805706 -0.020956705 0.032445635 -343.83674 0 482800 -343.83674 -343.83674 -0.0061399558 -0.011134993 -0.0037421128 -0.0035427616 -343.83674 0 482900 -343.83674 -343.83674 -0.0053968307 -0.0028504035 -0.010329904 -0.0030101852 -343.83674 0 483000 -343.83674 -343.83674 -0.00068046729 -0.0012169147 -0.00037256024 -0.0004519269 -343.83674 0 483100 -343.83674 -343.83674 1.1949124e-06 -2.769003e-05 3.091122e-05 3.6354709e-07 -343.83674 0 483183 -343.83674 -343.83674 -1.4204991e-09 2.2530337e-09 -2.3720757e-08 1.7206226e-08 -343.83674 0 Loop time of 4.20847 on 1 procs for 1191 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.836638622 -343.836735387 -343.836735387 Force two-norm initial, final = 0.160122 8.98006e-11 Force max component initial, final = 0.137031 2.91516e-11 Final line search alpha, max atom move = 1 2.91516e-11 Iterations, force evaluations = 1191 2381 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.8759 | 3.8759 | 3.8759 | 0.0 | 92.10 Neigh | 0.040835 | 0.040835 | 0.040835 | 0.0 | 0.97 Comm | 0.073179 | 0.073179 | 0.073179 | 0.0 | 1.74 Output | 0.00042796 | 0.00042796 | 0.00042796 | 0.0 | 0.01 Modify | 0.0022311 | 0.0022311 | 0.0022311 | 0.0 | 0.05 Other | | 0.2159 | | | 5.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5724 ave 5724 max 5724 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35822 ave 35822 max 35822 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35822 Ave neighs/atom = 308.81 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 : 483183 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 483183 -343.84406 -343.84406 -14.821937 18.644934 -7.5539654 -55.556778 -343.84406 0 483200 -343.84408 -343.84408 2.9275494 14.526199 -2.1632724 -3.5802781 -343.84408 0 483300 -343.84409 -343.84409 -0.46693329 -0.87019796 -0.80190995 0.27130805 -343.84409 0 483400 -343.84409 -343.84409 2.3104186 1.2665606 2.3734334 3.2912617 -343.84409 0 483500 -343.84409 -343.84409 -0.010516897 -0.19930488 0.19171702 -0.023962836 -343.84409 0 483600 -343.84409 -343.84409 0.0069066604 -0.0024829461 0.08161068 -0.058407753 -343.84409 0 483700 -343.84409 -343.84409 -0.050363302 -0.073796835 -0.036641077 -0.040651993 -343.84409 0 483800 -343.84409 -343.84409 -0.019989304 -0.021216337 -0.0012754722 -0.037476102 -343.84409 0 483858 -343.84409 -343.84409 -0.0086888686 -0.022673746 -0.0054523295 0.00205947 -343.84409 0 Loop time of 2.38982 on 1 procs for 675 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.844055161 -343.844086679 -343.844086679 Force two-norm initial, final = 0.0769643 3.28399e-05 Force max component initial, final = 0.0682776 2.78646e-05 Final line search alpha, max atom move = 1 2.78646e-05 Iterations, force evaluations = 675 1350 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2017 | 2.2017 | 2.2017 | 0.0 | 92.13 Neigh | 0.022722 | 0.022722 | 0.022722 | 0.0 | 0.95 Comm | 0.041387 | 0.041387 | 0.041387 | 0.0 | 1.73 Output | 0.00024915 | 0.00024915 | 0.00024915 | 0.0 | 0.01 Modify | 0.0012925 | 0.0012925 | 0.0012925 | 0.0 | 0.05 Other | | 0.1225 | | | 5.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5724 ave 5724 max 5724 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35802 ave 35802 max 35802 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35802 Ave neighs/atom = 308.638 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 : 483858 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 483858 -343.87495 -343.87495 -56.202372 104.31176 -32.108942 -240.80994 -343.87495 0 483900 -343.87525 -343.87525 -1.959256 -11.223408 6.4742761 -1.1286362 -343.87525 0 484000 -343.87527 -343.87527 -7.3061976 -3.9936843 -8.4805059 -9.4444027 -343.87527 0 484100 -343.87527 -343.87527 1.4365213 1.1360329 1.5338923 1.6396386 -343.87527 0 484200 -343.87527 -343.87527 0.83530996 2.549115 0.482304 -0.52548917 -343.87527 0 484300 -343.87527 -343.87527 0.00082917962 0.00852127 -0.021067456 0.015033725 -343.87527 0 484400 -343.87527 -343.87527 0.0088928919 0.012830986 0.0026899798 0.01115771 -343.87527 0 484488 -343.87527 -343.87527 -0.0004590619 -0.00080747535 -0.00040932716 -0.00016038318 -343.87527 0 Loop time of 2.34306 on 1 procs for 630 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.874951134 -343.875268278 -343.875268278 Force two-norm initial, final = 0.334583 1.20441e-06 Force max component initial, final = 0.295942 9.92219e-07 Final line search alpha, max atom move = 1 9.92219e-07 Iterations, force evaluations = 630 1260 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0523 | 2.0523 | 2.0523 | 0.0 | 87.59 Neigh | 0.12911 | 0.12911 | 0.12911 | 0.0 | 5.51 Comm | 0.045755 | 0.045755 | 0.045755 | 0.0 | 1.95 Output | 0.00019217 | 0.00019217 | 0.00019217 | 0.0 | 0.01 Modify | 0.001194 | 0.001194 | 0.001194 | 0.0 | 0.05 Other | | 0.1145 | | | 4.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5716 ave 5716 max 5716 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35774 ave 35774 max 35774 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35774 Ave neighs/atom = 308.397 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 : 484488 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 484488 -343.92842 -343.92842 -88.56797 175.64799 -48.024897 -393.327 -343.92842 0 484500 -343.92915 -343.92915 7.15163 12.902788 9.447844 -0.89574217 -343.92915 0 484600 -343.92931 -343.92931 3.1730673 -1.251761 4.3080414 6.4629214 -343.92931 0 484700 -343.92932 -343.92932 0.26204449 -1.194654 -0.75041388 2.7312014 -343.92932 0 484800 -343.92932 -343.92932 -0.33127937 -0.71392579 -0.50167064 0.22175831 -343.92932 0 484900 -343.92932 -343.92932 0.62681099 0.67489861 0.51881911 0.68671526 -343.92932 0 485000 -343.92932 -343.92932 -0.14228978 -0.047641909 -0.072142782 -0.30708463 -343.92932 0 485100 -343.92932 -343.92932 0.070259474 0.071563501 0.074487728 0.064727194 -343.92932 0 485200 -343.92932 -343.92932 0.0016668944 -0.0076181686 -0.0075920834 0.020210935 -343.92932 0 485300 -343.92932 -343.92932 0.0069042443 0.0033441241 0.0035238108 0.013844798 -343.92932 0 485400 -343.92932 -343.92932 0.0019695034 -0.00071351372 0.004248469 0.002373555 -343.92932 0 485500 -343.92932 -343.92932 0.00098125348 0.00066038438 0.001125175 0.001158201 -343.92932 0 485525 -343.92932 -343.92932 -0.00066955612 0.00081294064 -0.0017497785 -0.0010718305 -343.92932 0 Loop time of 3.73873 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 = -343.928419335 -343.929320011 -343.929320011 Force two-norm initial, final = 0.549526 3.39939e-06 Force max component initial, final = 0.483343 2.15009e-06 Final line search alpha, max atom move = 1 2.15009e-06 Iterations, force evaluations = 1037 2074 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.3713 | 3.3713 | 3.3713 | 0.0 | 90.17 Neigh | 0.10905 | 0.10905 | 0.10905 | 0.0 | 2.92 Comm | 0.068453 | 0.068453 | 0.068453 | 0.0 | 1.83 Output | 0.00032663 | 0.00032663 | 0.00032663 | 0.0 | 0.01 Modify | 0.0019572 | 0.0019572 | 0.0019572 | 0.0 | 0.05 Other | | 0.1877 | | | 5.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5716 ave 5716 max 5716 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35754 ave 35754 max 35754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35754 Ave neighs/atom = 308.224 Neighbor list builds = 96 Dangerous builds = 58 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 485525 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 485525 -344.00279 -344.00279 -131.9002 230.76212 -74.784453 -551.67826 -344.00279 0 485600 -344.00452 -344.00452 3.4183065 6.8463475 3.1124932 0.29607881 -344.00452 0 485700 -344.00455 -344.00455 2.6610397 1.4268003 2.5634676 3.9928513 -344.00455 0 485800 -344.00455 -344.00455 -0.20217879 -0.28033969 -0.14162063 -0.18457605 -344.00455 0 485900 -344.00455 -344.00455 -0.019246473 -0.070129727 -0.065137906 0.077528216 -344.00455 0 486000 -344.00455 -344.00455 0.0039099843 -0.0049582274 -0.011182476 0.027870656 -344.00455 0 486024 -344.00455 -344.00455 0.0013606321 0.0063018011 0.0003253298 -0.0025452345 -344.00455 0 Loop time of 1.83416 on 1 procs for 499 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -344.002794677 -344.004553553 -344.004553553 Force two-norm initial, final = 0.763812 1.1601e-05 Force max component initial, final = 0.677859 7.74087e-06 Final line search alpha, max atom move = 1 7.74087e-06 Iterations, force evaluations = 499 998 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6238 | 1.6238 | 1.6238 | 0.0 | 88.53 Neigh | 0.083891 | 0.083891 | 0.083891 | 0.0 | 4.57 Comm | 0.034967 | 0.034967 | 0.034967 | 0.0 | 1.91 Output | 0.00013828 | 0.00013828 | 0.00013828 | 0.0 | 0.01 Modify | 0.00092697 | 0.00092697 | 0.00092697 | 0.0 | 0.05 Other | | 0.09043 | | | 4.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5708 ave 5708 max 5708 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35759 ave 35759 max 35759 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35759 Ave neighs/atom = 308.267 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 : 486024 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 486024 -344.09587 -344.09587 -155.55437 299.51934 -90.96612 -675.21633 -344.09587 0 486100 -344.09851 -344.09851 -10.64758 -26.56477 -15.428244 10.050275 -344.09851 0 486200 -344.09857 -344.09857 -1.2559807 -1.1906495 -1.4190705 -1.1582221 -344.09857 0 486300 -344.09857 -344.09857 -1.5979132 -2.0029274 -1.8771282 -0.91368415 -344.09857 0 486400 -344.09857 -344.09857 -0.53149659 -1.0992379 -0.63762591 0.14237406 -344.09857 0 486500 -344.09857 -344.09857 1.0959419 1.4983628 1.7142308 0.075232086 -344.09857 0 486600 -344.09857 -344.09857 0.0055427644 0.022035168 -0.0023199125 -0.0030869627 -344.09857 0 486624 -344.09857 -344.09857 -0.0063244903 -0.0069045303 -0.020451133 0.008382192 -344.09857 0 Loop time of 2.21713 on 1 procs for 600 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -344.095871485 -344.098568597 -344.098568597 Force two-norm initial, final = 0.943118 3.83149e-05 Force max component initial, final = 0.829513 2.51217e-05 Final line search alpha, max atom move = 1 2.51217e-05 Iterations, force evaluations = 600 1200 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.953 | 1.953 | 1.953 | 0.0 | 88.09 Neigh | 0.11102 | 0.11102 | 0.11102 | 0.0 | 5.01 Comm | 0.042668 | 0.042668 | 0.042668 | 0.0 | 1.92 Output | 0.00017524 | 0.00017524 | 0.00017524 | 0.0 | 0.01 Modify | 0.0011532 | 0.0011532 | 0.0011532 | 0.0 | 0.05 Other | | 0.1091 | | | 4.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5708 ave 5708 max 5708 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35759 ave 35759 max 35759 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35759 Ave neighs/atom = 308.267 Neighbor list builds = 98 Dangerous builds = 58 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 486624 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 486624 -344.20407 -344.20407 -172.3919 347.60576 -96.744103 -768.03734 -344.20407 0 486700 -344.20759 -344.20759 -3.4448675 -7.3672564 0.21611731 -3.1834634 -344.20759 0 486800 -344.20765 -344.20765 2.8410545 7.281251 -0.26594361 1.5078562 -344.20765 0 486900 -344.20765 -344.20765 1.3798543 3.5250516 0.57548067 0.039030506 -344.20765 0 487000 -344.20765 -344.20765 0.075751654 -0.092441972 0.063677063 0.25601987 -344.20765 0 487100 -344.20765 -344.20765 0.13572048 0.072054618 -0.0024907981 0.33759761 -344.20765 0 487200 -344.20765 -344.20765 0.031820777 0.049748547 -0.049938995 0.09565278 -344.20765 0 487300 -344.20765 -344.20765 0.07412174 0.11941536 -0.031621339 0.1345712 -344.20765 0 487400 -344.20765 -344.20765 -0.0012456304 0.0098253112 0.0070517713 -0.020613974 -344.20765 0 487415 -344.20765 -344.20765 -0.016142406 -0.0042474839 -0.0045704162 -0.039609318 -344.20765 0 Loop time of 2.8578 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 = -344.204066764 -344.207649004 -344.207649004 Force two-norm initial, final = 1.07561 5.61248e-05 Force max component initial, final = 0.943356 4.86564e-05 Final line search alpha, max atom move = 1 4.86564e-05 Iterations, force evaluations = 791 1582 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5738 | 2.5738 | 2.5738 | 0.0 | 90.06 Neigh | 0.08643 | 0.08643 | 0.08643 | 0.0 | 3.02 Comm | 0.052435 | 0.052435 | 0.052435 | 0.0 | 1.83 Output | 0.00025439 | 0.00025439 | 0.00025439 | 0.0 | 0.01 Modify | 0.0014997 | 0.0014997 | 0.0014997 | 0.0 | 0.05 Other | | 0.1434 | | | 5.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5716 ave 5716 max 5716 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35802 ave 35802 max 35802 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35802 Ave neighs/atom = 308.638 Neighbor list builds = 76 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 : 487415 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 487415 -344.32206 -344.32206 -198.7608 348.96238 -110.96415 -834.28063 -344.32206 0 487500 -344.3263 -344.3263 -16.36504 12.515318 -17.175584 -44.434854 -344.3263 0 487600 -344.32633 -344.32633 -1.4852061 -2.3864531 -1.1050747 -0.9640907 -344.32633 0 487700 -344.32633 -344.32633 -5.9114508 -7.3700912 -8.8369947 -1.5272665 -344.32633 0 487800 -344.32633 -344.32633 0.06334979 -0.022211239 0.19517998 0.017080623 -344.32633 0 487900 -344.32633 -344.32633 0.0074572317 -0.050473232 -0.070496742 0.14334167 -344.32633 0 488000 -344.32633 -344.32633 -0.00044940312 0.076640073 -0.044062469 -0.033925814 -344.32633 0 488100 -344.32633 -344.32633 -0.023674165 -0.0754174 0.05303163 -0.048636724 -344.32633 0 488200 -344.32633 -344.32633 -0.056265013 -0.12097641 -0.022903555 -0.024915074 -344.32633 0 488300 -344.32633 -344.32633 0.00068988467 0.0046930715 -1.0744378e-05 -0.0026126731 -344.32633 0 488400 -344.32633 -344.32633 9.9548656e-05 -0.00063670528 -0.00014906733 0.0010844186 -344.32633 0 488497 -344.32633 -344.32633 1.4132906e-05 1.5491811e-05 1.3125799e-05 1.3781109e-05 -344.32633 0 Loop time of 3.90023 on 1 procs for 1082 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -344.322057799 -344.326334004 -344.326334004 Force two-norm initial, final = 1.15546 3.3886e-08 Force max component initial, final = 1.0245 1.90148e-08 Final line search alpha, max atom move = 1 1.90148e-08 Iterations, force evaluations = 1082 2164 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.5194 | 3.5194 | 3.5194 | 0.0 | 90.24 Neigh | 0.11116 | 0.11116 | 0.11116 | 0.0 | 2.85 Comm | 0.071215 | 0.071215 | 0.071215 | 0.0 | 1.83 Output | 0.00030541 | 0.00030541 | 0.00030541 | 0.0 | 0.01 Modify | 0.0020816 | 0.0020816 | 0.0020816 | 0.0 | 0.05 Other | | 0.1961 | | | 5.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5716 ave 5716 max 5716 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35810 ave 35810 max 35810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35810 Ave neighs/atom = 308.707 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 : 488497 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 488497 -344.44301 -344.44301 -198.54565 359.56777 -114.46378 -840.74094 -344.44301 0 488500 -344.44386 -344.44386 -116.23283 -615.54386 617.98782 -351.14243 -344.44386 0 488600 -344.44744 -344.44744 -30.47093 0.34671339 -36.755015 -55.004488 -344.44744 0 488700 -344.44746 -344.44746 0.39085662 1.0001137 -0.78195783 0.95441403 -344.44746 0 488800 -344.44746 -344.44746 0.36658711 0.19484131 0.33657602 0.56834401 -344.44746 0 488900 -344.44746 -344.44746 0.33829782 0.20489703 0.28955026 0.52044617 -344.44746 0 489000 -344.44746 -344.44746 -0.21000931 -0.1788273 -0.13269386 -0.31850677 -344.44746 0 489100 -344.44746 -344.44746 0.15715282 0.21271375 0.29744489 -0.038700171 -344.44746 0 489200 -344.44746 -344.44746 0.10798312 0.014447887 0.035383376 0.27411809 -344.44746 0 489300 -344.44746 -344.44746 0.0020649865 0.019532856 -0.0073224 -0.0060154969 -344.44746 0 489400 -344.44746 -344.44746 0.018649084 -0.0074969691 0.033027037 0.030417184 -344.44746 0 489500 -344.44746 -344.44746 0.0013456407 0.0007977643 0.0019909537 0.001248204 -344.44746 0 489600 -344.44746 -344.44746 -0.00025198199 -0.0002363034 -0.00022989738 -0.00028974518 -344.44746 0 489667 -344.44746 -344.44746 -2.0790603e-07 3.2987138e-06 4.2425814e-06 -8.1650134e-06 -344.44746 0 Loop time of 4.21203 on 1 procs for 1170 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -344.443009338 -344.447462948 -344.447462948 Force two-norm initial, final = 1.16877 1.21708e-08 Force max component initial, final = 1.03218 1.00256e-08 Final line search alpha, max atom move = 1 1.00256e-08 Iterations, force evaluations = 1170 2340 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.807 | 3.807 | 3.807 | 0.0 | 90.38 Neigh | 0.11384 | 0.11384 | 0.11384 | 0.0 | 2.70 Comm | 0.076676 | 0.076676 | 0.076676 | 0.0 | 1.82 Output | 0.00038195 | 0.00038195 | 0.00038195 | 0.0 | 0.01 Modify | 0.0022128 | 0.0022128 | 0.0022128 | 0.0 | 0.05 Other | | 0.2119 | | | 5.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5716 ave 5716 max 5716 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35818 ave 35818 max 35818 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35818 Ave neighs/atom = 308.776 Neighbor list builds = 100 Dangerous builds = 58 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 489667 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 489667 -344.5582 -344.5582 -186.95885 338.34944 -109.91819 -789.3078 -344.5582 0 489700 -344.56187 -344.56187 3.3718857 -8.7530369 12.060267 6.8084272 -344.56187 0 489800 -344.56219 -344.56219 -14.584145 -11.77329 -33.806939 1.8277929 -344.56219 0 489900 -344.5622 -344.5622 2.2151722 2.110463 2.9209944 1.6140591 -344.5622 0 490000 -344.5622 -344.5622 1.9064282 2.4684779 0.7263959 2.5244107 -344.5622 0 490100 -344.5622 -344.5622 0.08847551 1.1790256 -0.54661142 -0.36698764 -344.5622 0 490200 -344.5622 -344.5622 -0.014848075 -0.014405156 -0.0042595052 -0.025879564 -344.5622 0 490300 -344.5622 -344.5622 0.0002506842 -0.00030879367 -0.00033688747 0.0013977337 -344.5622 0 490400 -344.5622 -344.5622 2.2878303e-07 1.3111753e-05 1.4280515e-05 -2.6705919e-05 -344.5622 0 490500 -344.5622 -344.5622 -8.8672193e-08 -1.2070463e-07 -9.0100005e-08 -5.5211946e-08 -344.5622 0 490556 -344.5622 -344.5622 1.4082081e-08 1.0537351e-09 1.9318991e-08 2.1873518e-08 -344.5622 0 Loop time of 3.29313 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 = -344.558202759 -344.562196773 -344.562196773 Force two-norm initial, final = 1.09819 3.68524e-11 Force max component initial, final = 0.968801 2.68515e-11 Final line search alpha, max atom move = 1 2.68515e-11 Iterations, force evaluations = 889 1778 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.8956 | 2.8956 | 2.8956 | 0.0 | 87.93 Neigh | 0.17035 | 0.17035 | 0.17035 | 0.0 | 5.17 Comm | 0.063869 | 0.063869 | 0.063869 | 0.0 | 1.94 Output | 0.00029707 | 0.00029707 | 0.00029707 | 0.0 | 0.01 Modify | 0.001698 | 0.001698 | 0.001698 | 0.0 | 0.05 Other | | 0.1614 | | | 4.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5708 ave 5708 max 5708 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35842 ave 35842 max 35842 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35842 Ave neighs/atom = 308.983 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 : 490556 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 490556 -344.65704 -344.65704 -154.79468 291.45403 -94.626719 -661.21136 -344.65704 0 490600 -344.65981 -344.65981 46.19844 46.578177 58.076468 33.940676 -344.65981 0 490700 -344.65996 -344.65996 -1.8282148 -2.8923633 4.4999468 -7.092228 -344.65996 0 490800 -344.65996 -344.65996 -2.2291617 -3.1280507 -2.1988086 -1.3606259 -344.65996 0 490900 -344.65996 -344.65996 -0.035621906 -0.19434065 -0.20183626 0.28931119 -344.65996 0 491000 -344.65996 -344.65996 0.036438201 0.0061335019 0.08888403 0.014297071 -344.65996 0 491100 -344.65996 -344.65996 0.00011594139 0.00013570175 0.00022867853 -1.6556122e-05 -344.65996 0 491200 -344.65996 -344.65996 1.2538482e-06 -6.7033042e-06 1.0069154e-05 3.9569492e-07 -344.65996 0 491300 -344.65996 -344.65996 5.5908177e-08 -4.2740625e-07 -1.6842642e-07 7.635572e-07 -344.65996 0 491400 -344.65996 -344.65996 7.3054487e-08 2.2218016e-08 1.1912538e-07 7.7820067e-08 -344.65996 0 491419 -344.65996 -344.65996 -1.603871e-08 7.6446974e-09 -5.4707883e-08 -1.0529439e-09 -344.65996 0 Loop time of 3.11003 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 = -344.657037188 -344.659958853 -344.659958853 Force two-norm initial, final = 0.92513 6.89969e-11 Force max component initial, final = 0.811398 6.71294e-11 Final line search alpha, max atom move = 1 6.71294e-11 Iterations, force evaluations = 863 1726 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.8138 | 2.8138 | 2.8138 | 0.0 | 90.47 Neigh | 0.08165 | 0.08165 | 0.08165 | 0.0 | 2.63 Comm | 0.056399 | 0.056399 | 0.056399 | 0.0 | 1.81 Output | 0.00028729 | 0.00028729 | 0.00028729 | 0.0 | 0.01 Modify | 0.0016575 | 0.0016575 | 0.0016575 | 0.0 | 0.05 Other | | 0.1563 | | | 5.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5716 ave 5716 max 5716 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35858 ave 35858 max 35858 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35858 Ave neighs/atom = 309.121 Neighbor list builds = 72 Dangerous builds = 41 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 491419 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 491419 -344.72864 -344.72864 -106.44582 212.42844 -67.90082 -463.86507 -344.72864 0 491500 -344.73011 -344.73011 -4.2940609 1.1208628 -3.9270549 -10.075991 -344.73011 0 491600 -344.73014 -344.73014 -3.1056151 -2.4939352 -8.2861064 1.4631964 -344.73014 0 491700 -344.73014 -344.73014 0.2321645 -0.1057707 1.9324319 -1.1301677 -344.73014 0 491800 -344.73014 -344.73014 0.2765508 0.23287649 0.10875662 0.48801929 -344.73014 0 491900 -344.73014 -344.73014 0.044866774 0.053811846 0.036095927 0.04469255 -344.73014 0 492000 -344.73014 -344.73014 1.4246704e-05 0.00076024057 -0.00079850277 8.1002317e-05 -344.73014 0 492094 -344.73014 -344.73014 -1.4385756e-06 -2.6895275e-06 -3.7086357e-07 -1.2553358e-06 -344.73014 0 Loop time of 2.44874 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 = -344.728637566 -344.730140857 -344.730140857 Force two-norm initial, final = 0.65438 4.41228e-09 Force max component initial, final = 0.569124 3.29883e-09 Final line search alpha, max atom move = 1 3.29883e-09 Iterations, force evaluations = 675 1350 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2003 | 2.2003 | 2.2003 | 0.0 | 89.86 Neigh | 0.079428 | 0.079428 | 0.079428 | 0.0 | 3.24 Comm | 0.045147 | 0.045147 | 0.045147 | 0.0 | 1.84 Output | 0.00018382 | 0.00018382 | 0.00018382 | 0.0 | 0.01 Modify | 0.0012856 | 0.0012856 | 0.0012856 | 0.0 | 0.05 Other | | 0.1224 | | | 5.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5716 ave 5716 max 5716 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35862 ave 35862 max 35862 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35862 Ave neighs/atom = 309.155 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 : 492094 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 492094 -344.76356 -344.76356 -52.551239 106.33091 -42.416161 -221.56846 -344.76356 0 492100 -344.76382 -344.76382 -74.895535 -68.961478 -76.709903 -79.015225 -344.76382 0 492200 -344.76394 -344.76394 2.8296918 3.4868215 -1.1849845 6.1872383 -344.76394 0 492300 -344.76395 -344.76395 0.55965356 0.65152181 0.82940322 0.19803564 -344.76395 0 492400 -344.76395 -344.76395 0.079855589 0.14246016 0.17496104 -0.077854439 -344.76395 0 492500 -344.76395 -344.76395 0.013543587 0.025242728 0.010905592 0.0044824416 -344.76395 0 492600 -344.76395 -344.76395 -0.012493545 -0.033903694 -0.019015562 0.01543862 -344.76395 0 492700 -344.76395 -344.76395 0.0011547736 -0.0045951698 -0.0061135195 0.01417301 -344.76395 0 492746 -344.76395 -344.76395 -0.0013876722 0.0098062082 0.0037232293 -0.017692454 -344.76395 0 Loop time of 2.33177 on 1 procs for 652 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -344.763562614 -344.763948536 -344.763948536 Force two-norm initial, final = 0.318137 2.52886e-05 Force max component initial, final = 0.271814 2.17057e-05 Final line search alpha, max atom move = 1 2.17057e-05 Iterations, force evaluations = 652 1304 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.126 | 2.126 | 2.126 | 0.0 | 91.17 Neigh | 0.045383 | 0.045383 | 0.045383 | 0.0 | 1.95 Comm | 0.041246 | 0.041246 | 0.041246 | 0.0 | 1.77 Output | 0.00021625 | 0.00021625 | 0.00021625 | 0.0 | 0.01 Modify | 0.0012226 | 0.0012226 | 0.0012226 | 0.0 | 0.05 Other | | 0.1177 | | | 5.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5716 ave 5716 max 5716 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35850 ave 35850 max 35850 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35850 Ave neighs/atom = 309.052 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 : 492746 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 492746 -344.75667 -344.75667 15.973076 -2.771538 -7.4552523 58.146017 -344.75667 0 492800 -344.75672 -344.75672 -1.9551097 -1.9365425 -3.0731263 -0.8556602 -344.75672 0 492900 -344.75672 -344.75672 -0.23013878 0.76734998 0.78842035 -2.2461867 -344.75672 0 493000 -344.75672 -344.75672 2.244681 2.2370053 2.9771734 1.5198641 -344.75672 0 493100 -344.75672 -344.75672 -0.0047262653 -0.004278276 -0.012744768 0.0028442483 -344.75672 0 493200 -344.75672 -344.75672 0.0068685468 0.0039700007 0.024622283 -0.0079866433 -344.75672 0 493300 -344.75672 -344.75672 0.00018765315 0.00012556549 0.0012628266 -0.00082543258 -344.75672 0 493386 -344.75672 -344.75672 5.7567335e-05 3.3744364e-05 -3.8715927e-05 0.00017767357 -344.75672 0 Loop time of 2.27026 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 = -344.75666518 -344.756722551 -344.756722551 Force two-norm initial, final = 0.079741 2.34223e-07 Force max component initial, final = 0.0713276 2.1795e-07 Final line search alpha, max atom move = 1 2.1795e-07 Iterations, force evaluations = 640 1280 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0846 | 2.0846 | 2.0846 | 0.0 | 91.82 Neigh | 0.029401 | 0.029401 | 0.029401 | 0.0 | 1.30 Comm | 0.039361 | 0.039361 | 0.039361 | 0.0 | 1.73 Output | 0.00017095 | 0.00017095 | 0.00017095 | 0.0 | 0.01 Modify | 0.0012078 | 0.0012078 | 0.0012078 | 0.0 | 0.05 Other | | 0.1155 | | | 5.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5716 ave 5716 max 5716 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35858 ave 35858 max 35858 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35858 Ave neighs/atom = 309.121 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 : 493386 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 493386 -344.70826 -344.70826 74.666553 -131.55026 27.025549 328.52437 -344.70826 0 493400 -344.70883 -344.70883 -58.188077 -39.546416 -58.35195 -76.665867 -344.70883 0 493500 -344.70899 -344.70899 -0.69344722 -3.9553265 -3.4529717 5.3279566 -344.70899 0 493600 -344.70899 -344.70899 1.8680805 1.4071843 0.99912332 3.197934 -344.70899 0 493700 -344.709 -344.709 0.013024645 0.74824669 -0.57433357 -0.13483919 -344.709 0 493800 -344.709 -344.709 0.21307827 0.21142406 0.40846955 0.019341215 -344.709 0 493900 -344.709 -344.709 -0.031926176 -0.090641049 -0.20188932 0.19675184 -344.709 0 494000 -344.709 -344.709 -0.039700274 0.02483108 -0.03017211 -0.11375979 -344.709 0 494100 -344.709 -344.709 0.051003243 -0.18776586 0.38533676 -0.044561175 -344.709 0 494200 -344.709 -344.709 0.025999438 0.013288661 0.083829827 -0.019120173 -344.709 0 494300 -344.709 -344.709 0.0087199039 0.0027249273 0.0060277113 0.017407073 -344.709 0 494400 -344.709 -344.709 0.00025812869 0.0012503291 0.00025491317 -0.00073085623 -344.709 0 494500 -344.709 -344.709 1.3928056e-05 0.00029417263 -0.00025169514 -6.9331394e-07 -344.709 0 494600 -344.709 -344.709 -1.0857042e-08 -4.7641615e-09 1.1126359e-08 -3.8933324e-08 -344.709 0 494700 -344.709 -344.709 -5.8290505e-10 9.8421903e-10 2.214298e-11 -2.7550772e-09 -344.709 0 494733 -344.709 -344.709 2.6380533e-10 7.8684965e-10 -9.6646053e-10 9.7102686e-10 -344.709 0 Loop time of 4.84343 on 1 procs for 1347 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -344.708263703 -344.708995204 -344.708995204 Force two-norm initial, final = 0.45222 2.46693e-12 Force max component initial, final = 0.403007 1.19109e-12 Final line search alpha, max atom move = 1 1.19109e-12 Iterations, force evaluations = 1347 2694 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.3914 | 4.3914 | 4.3914 | 0.0 | 90.67 Neigh | 0.11755 | 0.11755 | 0.11755 | 0.0 | 2.43 Comm | 0.087342 | 0.087342 | 0.087342 | 0.0 | 1.80 Output | 0.00048685 | 0.00048685 | 0.00048685 | 0.0 | 0.01 Modify | 0.0025527 | 0.0025527 | 0.0025527 | 0.0 | 0.05 Other | | 0.2441 | | | 5.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5724 ave 5724 max 5724 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35854 ave 35854 max 35854 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35854 Ave neighs/atom = 309.086 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 : 494733 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 494733 -344.62474 -344.62474 144.11325 -228.51564 66.136013 594.71939 -344.62474 0 494800 -344.62687 -344.62687 9.984248 24.025424 9.4948989 -3.5675789 -344.62687 0 494900 -344.62691 -344.62691 -1.4609772 -5.7915266 -3.6196428 5.0282377 -344.62691 0 495000 -344.62691 -344.62691 1.7479493 0.43547023 0.98400373 3.824374 -344.62691 0 495100 -344.62691 -344.62691 -1.051702 -0.46792959 -1.6308547 -1.0563218 -344.62691 0 495200 -344.62691 -344.62691 0.22777754 0.27118666 0.12225915 0.28988681 -344.62691 0 495300 -344.62691 -344.62691 0.64441387 -0.017544028 0.72006993 1.2307157 -344.62691 0 495400 -344.62691 -344.62691 -0.01550334 -0.016100325 -0.015756304 -0.01465339 -344.62691 0 495500 -344.62691 -344.62691 -0.00027636613 -0.0003007769 -0.00025657923 -0.00027174226 -344.62691 0 495600 -344.62691 -344.62691 -2.2214319e-09 4.5568889e-09 -4.0190854e-09 -7.2020992e-09 -344.62691 0 495700 -344.62691 -344.62691 3.2402382e-09 -2.4386699e-08 3.2996961e-08 1.1104524e-09 -344.62691 0 495799 -344.62691 -344.62691 2.033991e-09 3.3160973e-09 -4.0188242e-10 3.187758e-09 -344.62691 0 Loop time of 3.84955 on 1 procs for 1066 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -344.624735078 -344.626912506 -344.626912506 Force two-norm initial, final = 0.81353 6.21162e-12 Force max component initial, final = 0.729611 4.06966e-12 Final line search alpha, max atom move = 1 4.06966e-12 Iterations, force evaluations = 1066 2132 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.4735 | 3.4735 | 3.4735 | 0.0 | 90.23 Neigh | 0.10938 | 0.10938 | 0.10938 | 0.0 | 2.84 Comm | 0.070464 | 0.070464 | 0.070464 | 0.0 | 1.83 Output | 0.00032783 | 0.00032783 | 0.00032783 | 0.0 | 0.01 Modify | 0.002027 | 0.002027 | 0.002027 | 0.0 | 0.05 Other | | 0.1938 | | | 5.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5724 ave 5724 max 5724 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35866 ave 35866 max 35866 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35866 Ave neighs/atom = 309.19 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 : 495799 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 495799 -344.51625 -344.51625 190.49793 -300.92838 92.718424 779.70373 -344.51625 0 495800 -344.5165 -344.5165 -149.7596 -186.6465 -89.099071 -173.53323 -344.5165 0 495900 -344.5199 -344.5199 2.2314112 -0.66200963 4.7480382 2.608205 -344.5199 0 496000 -344.51993 -344.51993 3.3559803 3.5405849 2.9125703 3.6147856 -344.51993 0 496100 -344.51993 -344.51993 -1.260931 -0.33972589 -0.26324762 -3.1798193 -344.51993 0 496200 -344.51993 -344.51993 -0.046332438 -0.20052126 -0.037687443 0.099211391 -344.51993 0 496300 -344.51993 -344.51993 0.0094335012 0.017738531 0.01210619 -0.0015442181 -344.51993 0 496400 -344.51993 -344.51993 0.016681587 0.014596875 0.001375318 0.034072569 -344.51993 0 496500 -344.51993 -344.51993 0.001679912 0.0033471069 0.0043744226 -0.0026817935 -344.51993 0 496578 -344.51993 -344.51993 8.5460247e-06 -0.00033203354 -1.0298916e-05 0.00036797053 -344.51993 0 Loop time of 2.84357 on 1 procs for 779 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -344.516249263 -344.519929859 -344.519929859 Force two-norm initial, final = 1.06804 8.22642e-07 Force max component initial, final = 0.956698 4.51439e-07 Final line search alpha, max atom move = 1 4.51439e-07 Iterations, force evaluations = 779 1558 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5336 | 2.5336 | 2.5336 | 0.0 | 89.10 Neigh | 0.11367 | 0.11367 | 0.11367 | 0.0 | 4.00 Comm | 0.053452 | 0.053452 | 0.053452 | 0.0 | 1.88 Output | 0.00024414 | 0.00024414 | 0.00024414 | 0.0 | 0.01 Modify | 0.0014589 | 0.0014589 | 0.0014589 | 0.0 | 0.05 Other | | 0.1412 | | | 4.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5724 ave 5724 max 5724 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35858 ave 35858 max 35858 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35858 Ave neighs/atom = 309.121 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 : 496578 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 496578 -344.39417 -344.39417 208.32241 -360.80005 99.517229 886.25004 -344.39417 0 496600 -344.39821 -344.39821 -51.406578 -142.84298 17.490873 -28.867625 -344.39821 0 496700 -344.39881 -344.39881 -4.1624729 5.2175662 -0.95853233 -16.746453 -344.39881 0 496800 -344.39882 -344.39882 1.0840875 0.91737658 1.7562775 0.57860858 -344.39882 0 496900 -344.39882 -344.39882 -0.12152552 -0.15200355 -0.088930819 -0.1236422 -344.39882 0 497000 -344.39882 -344.39882 0.0070977402 -0.076385883 -0.0097334681 0.10741257 -344.39882 0 497100 -344.39882 -344.39882 3.7926667e-05 0.0001641339 -3.7490753e-05 -1.2863148e-05 -344.39882 0 497200 -344.39882 -344.39882 -3.040969e-08 -7.1458077e-08 -2.3786429e-08 4.0154358e-09 -344.39882 0 497300 -344.39882 -344.39882 -1.3718912e-08 -3.8361667e-08 -5.3115218e-09 2.5164513e-09 -344.39882 0 497400 -344.39882 -344.39882 1.6466254e-09 2.1087005e-09 6.3651993e-09 -3.5340234e-09 -344.39882 0 497418 -344.39882 -344.39882 4.9660947e-09 -3.1819426e-09 7.3421557e-09 1.0738071e-08 -344.39882 0 Loop time of 3.04109 on 1 procs for 840 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -344.394169747 -344.398816794 -344.398816794 Force two-norm initial, final = 1.22172 1.65472e-11 Force max component initial, final = 1.08766 1.31764e-11 Final line search alpha, max atom move = 1 1.31764e-11 Iterations, force evaluations = 840 1680 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.7331 | 2.7331 | 2.7331 | 0.0 | 89.87 Neigh | 0.097804 | 0.097804 | 0.097804 | 0.0 | 3.22 Comm | 0.056007 | 0.056007 | 0.056007 | 0.0 | 1.84 Output | 0.00028038 | 0.00028038 | 0.00028038 | 0.0 | 0.01 Modify | 0.0015891 | 0.0015891 | 0.0015891 | 0.0 | 0.05 Other | | 0.1523 | | | 5.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5724 ave 5724 max 5724 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35830 ave 35830 max 35830 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35830 Ave neighs/atom = 308.879 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 : 497418 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 497418 -344.26864 -344.26864 209.14613 -390.29553 102.5668 915.16713 -344.26864 0 497500 -344.27352 -344.27352 -38.924858 -65.752795 -28.750838 -22.270942 -344.27352 0 497600 -344.27359 -344.27359 1.1274258 2.9368341 1.3351351 -0.8896918 -344.27359 0 497700 -344.27359 -344.27359 -1.3443924 -1.6775281 0.44771744 -2.8033667 -344.27359 0 497800 -344.27359 -344.27359 0.0016387646 -0.0034543258 0.036962956 -0.028592337 -344.27359 0 497900 -344.27359 -344.27359 0.022645766 0.024026367 -0.023343656 0.067254588 -344.27359 0 498000 -344.27359 -344.27359 0.0040149576 0.022825546 -0.00096318832 -0.0098174853 -344.27359 0 498100 -344.27359 -344.27359 -0.015126861 -0.0071252388 -0.02180131 -0.016454034 -344.27359 0 498200 -344.27359 -344.27359 -2.1171799e-07 -1.1268196e-06 -1.3533016e-05 1.4024682e-05 -344.27359 0 498300 -344.27359 -344.27359 2.583039e-09 8.0681677e-09 -2.240649e-09 1.9215981e-09 -344.27359 0 498358 -344.27359 -344.27359 1.5668972e-09 1.4120346e-09 1.9853712e-09 1.3032857e-09 -344.27359 0 Loop time of 3.37862 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 = -344.268644222 -344.273592158 -344.273592158 Force two-norm initial, final = 1.27019 4.22076e-12 Force max component initial, final = 1.1234 2.43744e-12 Final line search alpha, max atom move = 1 2.43744e-12 Iterations, force evaluations = 940 1880 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.0524 | 3.0524 | 3.0524 | 0.0 | 90.34 Neigh | 0.092847 | 0.092847 | 0.092847 | 0.0 | 2.75 Comm | 0.061328 | 0.061328 | 0.061328 | 0.0 | 1.82 Output | 0.00027561 | 0.00027561 | 0.00027561 | 0.0 | 0.01 Modify | 0.0017493 | 0.0017493 | 0.0017493 | 0.0 | 0.05 Other | | 0.17 | | | 5.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5724 ave 5724 max 5724 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35818 ave 35818 max 35818 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35818 Ave neighs/atom = 308.776 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 : 498358 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 498358 -344.14824 -344.14824 205.3914 -375.76093 100.11155 891.82359 -344.14824 0 498400 -344.15252 -344.15252 -73.307268 -121.79235 -87.763458 -10.365991 -344.15252 0 498500 -344.15279 -344.15279 -0.8361521 -23.47927 -35.558217 56.529031 -344.15279 0 498600 -344.15282 -344.15282 0.53354379 -0.2186977 0.19705161 1.6222775 -344.15282 0 498700 -344.15282 -344.15282 0.3251916 0.50445203 0.39415674 0.076966028 -344.15282 0 498800 -344.15282 -344.15282 -0.014985998 -0.00017452851 -0.020766611 -0.024016853 -344.15282 0 498852 -344.15282 -344.15282 0.00017967279 0.00052437396 -0.00073791975 0.00075256414 -344.15282 0 Loop time of 1.94165 on 1 procs for 494 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -344.14824074 -344.152817155 -344.152817155 Force two-norm initial, final = 1.23535 2.63728e-06 Force max component initial, final = 1.09502 9.23916e-07 Final line search alpha, max atom move = 1 9.23916e-07 Iterations, force evaluations = 494 988 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6038 | 1.6038 | 1.6038 | 0.0 | 82.60 Neigh | 0.20369 | 0.20369 | 0.20369 | 0.0 | 10.49 Comm | 0.042777 | 0.042777 | 0.042777 | 0.0 | 2.20 Output | 0.00014901 | 0.00014901 | 0.00014901 | 0.0 | 0.01 Modify | 0.00094581 | 0.00094581 | 0.00094581 | 0.0 | 0.05 Other | | 0.09029 | | | 4.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5716 ave 5716 max 5716 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35798 ave 35798 max 35798 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35798 Ave neighs/atom = 308.603 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 : 498852 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 498852 -344.03945 -344.03945 189.18045 -347.54719 92.799392 822.28915 -344.03945 0 498900 -344.04311 -344.04311 -18.731669 -29.77891 -14.864998 -11.551098 -344.04311 0 499000 -344.04327 -344.04327 2.0953496 6.7087266 0.12813893 -0.55081681 -344.04327 0 499100 -344.04327 -344.04327 -0.44222068 -1.0803922 -0.87076246 0.62449266 -344.04327 0 499200 -344.04327 -344.04327 -0.37468289 -0.54383525 -0.32949978 -0.25071364 -344.04327 0 499300 -344.04327 -344.04327 0.0088279699 -0.0050057056 0.010975735 0.020513881 -344.04327 0 499400 -344.04327 -344.04327 0.0069362955 0.0095583708 0.0069487419 0.0043017738 -344.04327 0 499500 -344.04327 -344.04327 -7.500194e-05 0.0002056384 -0.00020640259 -0.00022424163 -344.04327 0 499590 -344.04327 -344.04327 4.8516966e-06 5.7205233e-06 -1.5307867e-06 1.0365353e-05 -344.04327 0 Loop time of 2.67072 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 = -344.039452036 -344.043272386 -344.043272386 Force two-norm initial, final = 1.13868 1.96519e-08 Force max component initial, final = 1.00988 1.27288e-08 Final line search alpha, max atom move = 1 1.27288e-08 Iterations, force evaluations = 738 1476 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3998 | 2.3998 | 2.3998 | 0.0 | 89.86 Neigh | 0.085919 | 0.085919 | 0.085919 | 0.0 | 3.22 Comm | 0.04941 | 0.04941 | 0.04941 | 0.0 | 1.85 Output | 0.0002203 | 0.0002203 | 0.0002203 | 0.0 | 0.01 Modify | 0.0013804 | 0.0013804 | 0.0013804 | 0.0 | 0.05 Other | | 0.134 | | | 5.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5724 ave 5724 max 5724 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35794 ave 35794 max 35794 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35794 Ave neighs/atom = 308.569 Neighbor list builds = 76 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 : 499590 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 499590 -343.94726 -343.94726 158.74294 -297.3919 77.874101 695.74663 -343.94726 0 499600 -343.94943 -343.94943 -30.131117 -17.984544 -90.35246 17.943652 -343.94943 0 499700 -343.94999 -343.94999 4.3811737 1.269176 1.7646063 10.109739 -343.94999 0 499800 -343.94999 -343.94999 -2.295059 -2.451612 -0.25142592 -4.1821391 -343.94999 0 499900 -343.95 -343.95 0.77888337 -0.10963489 2.4731516 -0.026866634 -343.95 0 500000 -343.95 -343.95 0.37474243 0.4442153 0.32323949 0.35677252 -343.95 0 500100 -343.95 -343.95 0.19070584 0.2406369 0.14625349 0.18522713 -343.95 0 500200 -343.95 -343.95 -0.016716034 -0.064593022 -0.060556205 0.075001126 -343.95 0 500300 -343.95 -343.95 -0.21752316 -0.098256876 -0.32462722 -0.22968539 -343.95 0 500400 -343.95 -343.95 0.050134276 0.028131502 0.040093267 0.08217806 -343.95 0 500500 -343.95 -343.95 -0.0014310228 -0.0063416113 -0.022031706 0.024080249 -343.95 0 500600 -343.95 -343.95 -0.00097068551 -0.014374071 -0.0077725449 0.019234559 -343.95 0 500700 -343.95 -343.95 -0.00033968349 -0.00015210304 -0.00021485595 -0.00065209147 -343.95 0 500719 -343.95 -343.95 -0.00075244522 -0.00038597644 -0.00038040419 -0.001490955 -343.95 0 Loop time of 4.03981 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 = -343.9472642 -343.949996993 -343.949996993 Force two-norm initial, final = 0.965481 2.01998e-06 Force max component initial, final = 0.854669 1.83137e-06 Final line search alpha, max atom move = 1 1.83137e-06 Iterations, force evaluations = 1129 2258 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.674 | 3.674 | 3.674 | 0.0 | 90.94 Neigh | 0.086089 | 0.086089 | 0.086089 | 0.0 | 2.13 Comm | 0.07254 | 0.07254 | 0.07254 | 0.0 | 1.80 Output | 0.00041366 | 0.00041366 | 0.00041366 | 0.0 | 0.01 Modify | 0.0021322 | 0.0021322 | 0.0021322 | 0.0 | 0.05 Other | | 0.2047 | | | 5.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5724 ave 5724 max 5724 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35794 ave 35794 max 35794 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35794 Ave neighs/atom = 308.569 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 : 500719 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 500719 -343.87471 -343.87471 130.37597 -236.40636 61.495033 566.03923 -343.87471 0 500800 -343.87643 -343.87643 -9.065573 6.1410755 -12.067027 -21.270768 -343.87643 0 500900 -343.87645 -343.87645 -1.6416011 -2.1903436 -0.40588121 -2.3285785 -343.87645 0 501000 -343.87645 -343.87645 0.098518616 -0.10120482 -0.15068015 0.54744082 -343.87645 0 501100 -343.87645 -343.87645 -0.010571792 -0.010146985 -0.021230551 -0.00033784031 -343.87645 0 501200 -343.87645 -343.87645 0.013773056 0.018015245 0.021450503 0.0018534205 -343.87645 0 501300 -343.87645 -343.87645 -0.0031055821 0.0046242893 0.0061249991 -0.020066035 -343.87645 0 501400 -343.87645 -343.87645 0.0046163963 0.008311798 0.0078684235 -0.0023310327 -343.87645 0 501500 -343.87645 -343.87645 1.438233e-06 1.0833306e-06 -2.3763656e-06 5.6077339e-06 -343.87645 0 501600 -343.87645 -343.87645 -1.6133116e-08 -1.9220705e-08 -1.8100632e-08 -1.107801e-08 -343.87645 0 501632 -343.87645 -343.87645 -3.3278471e-08 -2.8329933e-08 -5.2743304e-08 -1.8762176e-08 -343.87645 0 Loop time of 3.33707 on 1 procs for 913 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.874711052 -343.876452736 -343.876452736 Force two-norm initial, final = 0.781484 8.0592e-11 Force max component initial, final = 0.695471 6.48105e-11 Final line search alpha, max atom move = 1 6.48105e-11 Iterations, force evaluations = 913 1826 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.972 | 2.972 | 2.972 | 0.0 | 89.06 Neigh | 0.13429 | 0.13429 | 0.13429 | 0.0 | 4.02 Comm | 0.062795 | 0.062795 | 0.062795 | 0.0 | 1.88 Output | 0.00026512 | 0.00026512 | 0.00026512 | 0.0 | 0.01 Modify | 0.0017531 | 0.0017531 | 0.0017531 | 0.0 | 0.05 Other | | 0.166 | | | 4.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5724 ave 5724 max 5724 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35782 ave 35782 max 35782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35782 Ave neighs/atom = 308.466 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 : 501632 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 501632 -343.82384 -343.82384 91.729544 -169.09237 40.778394 403.50261 -343.82384 0 501700 -343.82469 -343.82469 -15.563776 -0.69047674 -18.094794 -27.906057 -343.82469 0 501800 -343.82472 -343.82472 1.1321465 3.6765458 0.80560019 -1.0857066 -343.82472 0 501900 -343.82472 -343.82472 -1.3839206 -2.0950884 -1.2164339 -0.8402395 -343.82472 0 502000 -343.82472 -343.82472 0.72900495 1.7660222 0.83640553 -0.41541285 -343.82472 0 502100 -343.82472 -343.82472 0.62719109 1.0721172 0.34916494 0.46029116 -343.82472 0 502200 -343.82472 -343.82472 -0.0061874621 -0.034337454 0.043971148 -0.028196081 -343.82472 0 502300 -343.82472 -343.82472 -0.0077457732 0.030069148 -0.036133181 -0.017173287 -343.82472 0 502400 -343.82472 -343.82472 2.0209228e-06 0.00032211895 -0.00036560593 4.9549746e-05 -343.82472 0 502500 -343.82472 -343.82472 -1.9118197e-08 -3.28276e-09 -1.4796184e-07 9.3890013e-08 -343.82472 0 502513 -343.82472 -343.82472 3.5998301e-08 4.0697225e-08 3.6118551e-08 3.1179126e-08 -343.82472 0 Loop time of 3.16586 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 = -343.823843329 -343.824718835 -343.824718835 Force two-norm initial, final = 0.556619 1.68929e-10 Force max component initial, final = 0.495851 5.00216e-11 Final line search alpha, max atom move = 1 5.00216e-11 Iterations, force evaluations = 881 1762 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.8671 | 2.8671 | 2.8671 | 0.0 | 90.56 Neigh | 0.079288 | 0.079288 | 0.079288 | 0.0 | 2.50 Comm | 0.057402 | 0.057402 | 0.057402 | 0.0 | 1.81 Output | 0.000283 | 0.000283 | 0.000283 | 0.0 | 0.01 Modify | 0.0016716 | 0.0016716 | 0.0016716 | 0.0 | 0.05 Other | | 0.1601 | | | 5.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5724 ave 5724 max 5724 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35786 ave 35786 max 35786 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35786 Ave neighs/atom = 308.5 Neighbor list builds = 70 Dangerous builds = 45 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 502513 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 502513 -343.79584 -343.79584 46.427807 -93.752363 24.879352 208.15643 -343.79584 0 502600 -343.7961 -343.7961 -5.0894665 -6.0017893 0.10230069 -9.3689109 -343.7961 0 502700 -343.79611 -343.79611 -0.87677464 -1.8286495 0.24167937 -1.0433538 -343.79611 0 502800 -343.79611 -343.79611 -0.098230156 -0.34898732 0.91882287 -0.86452601 -343.79611 0 502900 -343.79611 -343.79611 0.0042434533 0.0075655911 -0.011572724 0.016737493 -343.79611 0 503000 -343.79611 -343.79611 -0.0036774221 0.0013325793 -0.0021691697 -0.010195676 -343.79611 0 503100 -343.79611 -343.79611 0.00068743442 0.00047087463 0.0005499174 0.0010415112 -343.79611 0 503112 -343.79611 -343.79611 0.0007790172 0.0014435963 0.0013259235 -0.00043246811 -343.79611 0 Loop time of 2.13284 on 1 procs for 599 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.795840012 -343.796105695 -343.796105695 Force two-norm initial, final = 0.292063 2.60043e-06 Force max component initial, final = 0.255825 1.77438e-06 Final line search alpha, max atom move = 1 1.77438e-06 Iterations, force evaluations = 599 1198 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9516 | 1.9516 | 1.9516 | 0.0 | 91.50 Neigh | 0.033941 | 0.033941 | 0.033941 | 0.0 | 1.59 Comm | 0.037555 | 0.037555 | 0.037555 | 0.0 | 1.76 Output | 0.00018311 | 0.00018311 | 0.00018311 | 0.0 | 0.01 Modify | 0.0011475 | 0.0011475 | 0.0011475 | 0.0 | 0.05 Other | | 0.1084 | | | 5.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5724 ave 5724 max 5724 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35810 ave 35810 max 35810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35810 Ave neighs/atom = 308.707 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 : 503112 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 503112 -343.79141 -343.79141 8.3572401 -10.944792 4.8068771 31.209635 -343.79141 0 503200 -343.79143 -343.79143 0.15380798 -2.1529289 -1.180025 3.7943779 -343.79143 0 503300 -343.79143 -343.79143 2.825209 2.3524744 3.1701108 2.9530417 -343.79143 0 503400 -343.79143 -343.79143 -1.4657371 -1.6308469 -1.2620089 -1.5043555 -343.79143 0 503500 -343.79143 -343.79143 0.026412955 -0.051894683 -0.032973553 0.1641071 -343.79143 0 503600 -343.79143 -343.79143 -0.056576543 -0.007292728 -0.093835302 -0.0686016 -343.79143 0 503700 -343.79143 -343.79143 -0.011792577 -0.00047846429 -0.01859541 -0.016303856 -343.79143 0 503800 -343.79143 -343.79143 -0.013762748 -0.024349532 -0.0050436308 -0.01189508 -343.79143 0 503900 -343.79143 -343.79143 3.4820999e-05 -0.0001056331 0.00017341701 3.6679095e-05 -343.79143 0 503986 -343.79143 -343.79143 -1.8098293e-09 -1.2778113e-07 -1.4332669e-07 2.6567833e-07 -343.79143 0 Loop time of 3.07187 on 1 procs for 874 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.791411732 -343.791434802 -343.791434802 Force two-norm initial, final = 0.046497 9.40548e-10 Force max component initial, final = 0.0383591 3.26539e-10 Final line search alpha, max atom move = 1 3.26539e-10 Iterations, force evaluations = 874 1748 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.8491 | 2.8491 | 2.8491 | 0.0 | 92.75 Neigh | 0.011372 | 0.011372 | 0.011372 | 0.0 | 0.37 Comm | 0.052073 | 0.052073 | 0.052073 | 0.0 | 1.70 Output | 0.00023603 | 0.00023603 | 0.00023603 | 0.0 | 0.01 Modify | 0.0016465 | 0.0016465 | 0.0016465 | 0.0 | 0.05 Other | | 0.1574 | | | 5.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5716 ave 5716 max 5716 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35810 ave 35810 max 35810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35810 Ave neighs/atom = 308.707 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 : 503986 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 503986 -343.81074 -343.81074 -40.294408 57.635737 -22.467032 -156.05193 -343.81074 0 504000 -343.81085 -343.81085 0.7364748 10.088117 -8.5665938 0.68790081 -343.81085 0 504100 -343.81087 -343.81087 -7.3334241 -7.8122453 -6.1322573 -8.0557697 -343.81087 0 504200 -343.81087 -343.81087 0.80610398 0.55049799 0.82765181 1.0401622 -343.81087 0 504300 -343.81087 -343.81087 0.34769468 0.66757534 0.6199592 -0.24445049 -343.81087 0 504400 -343.81087 -343.81087 0.13987235 0.57399754 -0.072970709 -0.081409788 -343.81087 0 504500 -343.81087 -343.81087 0.1134882 0.13162496 0.13160035 0.077239286 -343.81087 0 504600 -343.81087 -343.81087 0.0099408829 -0.02940456 0.074626338 -0.015399129 -343.81087 0 504700 -343.81087 -343.81087 -0.0019022797 -0.035112808 0.025922437 0.0034835317 -343.81087 0 504800 -343.81087 -343.81087 -3.7726684e-07 -4.8448244e-06 1.3391799e-05 -9.6787755e-06 -343.81087 0 504867 -343.81087 -343.81087 -1.2042107e-06 -9.0097529e-07 -1.1681479e-06 -1.543509e-06 -343.81087 0 Loop time of 3.13036 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 = -343.810740523 -343.810874015 -343.810874015 Force two-norm initial, final = 0.212763 2.64284e-09 Force max component initial, final = 0.191802 1.89714e-09 Final line search alpha, max atom move = 1 1.89714e-09 Iterations, force evaluations = 881 1762 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.867 | 2.867 | 2.867 | 0.0 | 91.59 Neigh | 0.047314 | 0.047314 | 0.047314 | 0.0 | 1.51 Comm | 0.054999 | 0.054999 | 0.054999 | 0.0 | 1.76 Output | 0.00028396 | 0.00028396 | 0.00028396 | 0.0 | 0.01 Modify | 0.0016754 | 0.0016754 | 0.0016754 | 0.0 | 0.05 Other | | 0.1591 | | | 5.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5716 ave 5716 max 5716 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35782 ave 35782 max 35782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35782 Ave neighs/atom = 308.466 Neighbor list builds = 42 Dangerous builds = 26 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 504867 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 504867 -343.85337 -343.85337 -66.018676 143.11498 -26.576691 -314.59432 -343.85337 0 504900 -343.8539 -343.8539 -28.192116 -9.8056992 -44.993573 -29.777075 -343.8539 0 505000 -343.85394 -343.85394 -2.0593985 -3.9071041 -1.0782087 -1.1928828 -343.85394 0 505100 -343.85394 -343.85394 -0.68110166 -1.6116356 -0.52981799 0.098148616 -343.85394 0 505200 -343.85394 -343.85394 -0.2965081 0.58759805 -0.83654766 -0.64057468 -343.85394 0 505300 -343.85394 -343.85394 0.20935176 0.4338261 0.13066585 0.06356332 -343.85394 0 505400 -343.85394 -343.85394 0.0017078562 0.0095495963 0.0070176776 -0.011443705 -343.85394 0 505500 -343.85394 -343.85394 0.01087019 0.012105998 0.0018835964 0.018620977 -343.85394 0 505600 -343.85394 -343.85394 -7.7628607e-06 0.00013811735 -0.00016070066 -7.0526747e-07 -343.85394 0 505684 -343.85394 -343.85394 1.0237298e-06 2.7659093e-06 -5.6286591e-07 8.6814602e-07 -343.85394 0 Loop time of 2.93534 on 1 procs for 817 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.85336823 -343.853943183 -343.853943183 Force two-norm initial, final = 0.439592 3.67876e-09 Force max component initial, final = 0.386646 3.39884e-09 Final line search alpha, max atom move = 1 3.39884e-09 Iterations, force evaluations = 817 1634 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.6638 | 2.6638 | 2.6638 | 0.0 | 90.75 Neigh | 0.068858 | 0.068858 | 0.068858 | 0.0 | 2.35 Comm | 0.052748 | 0.052748 | 0.052748 | 0.0 | 1.80 Output | 0.00028372 | 0.00028372 | 0.00028372 | 0.0 | 0.01 Modify | 0.0015399 | 0.0015399 | 0.0015399 | 0.0 | 0.05 Other | | 0.1481 | | | 5.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5708 ave 5708 max 5708 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35746 ave 35746 max 35746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35746 Ave neighs/atom = 308.155 Neighbor list builds = 61 Dangerous builds = 36 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 505684 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 505684 -343.91809 -343.91809 -116.36702 195.72979 -59.285714 -485.54515 -343.91809 0 505700 -343.91926 -343.91926 52.297289 10.833204 38.555347 107.50332 -343.91926 0 505800 -343.91942 -343.91942 -2.9947752 2.0118825 -3.8905262 -7.105682 -343.91942 0 505900 -343.91943 -343.91943 -0.34852164 0.10442716 1.1402296 -2.2902217 -343.91943 0 506000 -343.91943 -343.91943 0.38519385 0.071923056 0.42062159 0.66303691 -343.91943 0 506100 -343.91943 -343.91943 -0.20231265 0.58109853 -1.0325886 -0.15544784 -343.91943 0 506200 -343.91943 -343.91943 0.0086365488 -0.060783024 0.13579686 -0.049104187 -343.91943 0 506300 -343.91943 -343.91943 8.2364799e-05 0.0063304904 -0.012852584 0.006769188 -343.91943 0 506400 -343.91943 -343.91943 -5.3742129e-05 -9.5365053e-05 -9.2992575e-05 2.7131242e-05 -343.91943 0 506453 -343.91943 -343.91943 9.3164429e-08 4.4376552e-08 9.9990365e-08 1.3512637e-07 -343.91943 0 Loop time of 2.80307 on 1 procs for 769 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.918088246 -343.919432925 -343.919432925 Force two-norm initial, final = 0.667923 1.11694e-09 Force max component initial, final = 0.596697 3.39248e-10 Final line search alpha, max atom move = 1 3.39248e-10 Iterations, force evaluations = 769 1538 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5014 | 2.5014 | 2.5014 | 0.0 | 89.24 Neigh | 0.10764 | 0.10764 | 0.10764 | 0.0 | 3.84 Comm | 0.052745 | 0.052745 | 0.052745 | 0.0 | 1.88 Output | 0.00029778 | 0.00029778 | 0.00029778 | 0.0 | 0.01 Modify | 0.0014782 | 0.0014782 | 0.0014782 | 0.0 | 0.05 Other | | 0.1395 | | | 4.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5716 ave 5716 max 5716 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35747 ave 35747 max 35747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35747 Ave neighs/atom = 308.164 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 : 506453 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 506453 -344.00315 -344.00315 -145.44419 263.38253 -74.843789 -624.87131 -344.00315 0 506500 -344.00525 -344.00525 -37.730473 -81.480048 -7.9123225 -23.79905 -344.00525 0 506600 -344.00542 -344.00542 0.2074148 1.2426011 -1.8983257 1.277969 -344.00542 0 506700 -344.00542 -344.00542 0.040486312 -0.51413767 -1.8349753 2.4705719 -344.00542 0 506800 -344.00542 -344.00542 0.026631402 -0.044510261 -0.10049681 0.22490127 -344.00542 0 506900 -344.00542 -344.00542 -0.012783876 0.078330304 -0.024884433 -0.091797498 -344.00542 0 507000 -344.00542 -344.00542 -5.8503834e-05 0.00057087481 -0.0005172523 -0.00022913401 -344.00542 0 507005 -344.00542 -344.00542 4.0603695e-05 -0.00057549121 0.00057713513 0.00012016717 -344.00542 0 Loop time of 2.03764 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 = -344.003148602 -344.005420787 -344.005420787 Force two-norm initial, final = 0.864906 1.04616e-06 Force max component initial, final = 0.767806 7.09072e-07 Final line search alpha, max atom move = 1 7.09072e-07 Iterations, force evaluations = 552 1104 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7963 | 1.7963 | 1.7963 | 0.0 | 88.16 Neigh | 0.10087 | 0.10087 | 0.10087 | 0.0 | 4.95 Comm | 0.0392 | 0.0392 | 0.0392 | 0.0 | 1.92 Output | 0.00018072 | 0.00018072 | 0.00018072 | 0.0 | 0.01 Modify | 0.0010593 | 0.0010593 | 0.0010593 | 0.0 | 0.05 Other | | 0.1 | | | 4.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5716 ave 5716 max 5716 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35760 ave 35760 max 35760 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35760 Ave neighs/atom = 308.276 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 : 507005 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 507005 -344.10578 -344.10578 -166.78932 318.07132 -80.202111 -738.23717 -344.10578 0 507100 -344.10898 -344.10898 -22.570891 -2.3237318 -47.091361 -18.297578 -344.10898 0 507200 -344.10903 -344.10903 -1.6879875 -1.8886233 -0.73912706 -2.4362123 -344.10903 0 507300 -344.10903 -344.10903 -0.61633726 -0.29138643 0.9329987 -2.4906241 -344.10903 0 507400 -344.10903 -344.10903 -0.45786023 -0.31330184 -0.80348465 -0.2567942 -344.10903 0 507500 -344.10903 -344.10903 -0.11878786 -0.080964059 -0.28946063 0.014061102 -344.10903 0 507600 -344.10903 -344.10903 0.086132458 0.058024831 0.08756276 0.11280978 -344.10903 0 507696 -344.10903 -344.10903 -0.03347506 -0.047263992 -0.021802824 -0.031358364 -344.10903 0 Loop time of 2.53575 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 = -344.105776401 -344.109028654 -344.109028654 Force two-norm initial, final = 1.02441 8.53239e-05 Force max component initial, final = 0.906933 5.8041e-05 Final line search alpha, max atom move = 1 5.8041e-05 Iterations, force evaluations = 691 1382 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2473 | 2.2473 | 2.2473 | 0.0 | 88.63 Neigh | 0.113 | 0.113 | 0.113 | 0.0 | 4.46 Comm | 0.048476 | 0.048476 | 0.048476 | 0.0 | 1.91 Output | 0.00019789 | 0.00019789 | 0.00019789 | 0.0 | 0.01 Modify | 0.0012927 | 0.0012927 | 0.0012927 | 0.0 | 0.05 Other | | 0.1255 | | | 4.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5716 ave 5716 max 5716 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35783 ave 35783 max 35783 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35783 Ave neighs/atom = 308.474 Neighbor list builds = 100 Dangerous builds = 58 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 507696 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 507696 -344.22187 -344.22187 -191.16799 342.23935 -89.516501 -826.22683 -344.22187 0 507700 -344.224 -344.224 726.37632 774.74752 822.47695 581.9045 -344.224 0 507800 -344.22598 -344.22598 -21.384589 -20.734073 -43.221976 -0.19771823 -344.22598 0 507900 -344.22601 -344.22601 -6.1033879 -3.6889962 -7.169986 -7.4511815 -344.22601 0 508000 -344.22601 -344.22601 -0.024289066 -0.39280295 -0.32430728 0.64424303 -344.22601 0 508100 -344.22601 -344.22601 0.045940081 0.99728559 0.099893567 -0.95935891 -344.22601 0 508200 -344.22601 -344.22601 0.24977385 0.35979468 -0.20350187 0.59302873 -344.22601 0 508300 -344.22601 -344.22601 0.096405711 0.17013058 0.082993018 0.036093537 -344.22601 0 508400 -344.22601 -344.22601 0.062063805 0.1468183 -0.52137799 0.56075111 -344.22601 0 508500 -344.22601 -344.22601 0.13368559 0.11929877 0.13054966 0.15120833 -344.22601 0 508600 -344.22601 -344.22601 -0.0005740247 0.002513588 -0.00030062033 -0.0039350417 -344.22601 0 508700 -344.22601 -344.22601 -2.4941459e-05 -2.2770075e-05 -2.3877574e-05 -2.8176729e-05 -344.22601 0 508800 -344.22601 -344.22601 -6.5939701e-06 -1.313479e-05 -4.293186e-09 -6.6428273e-06 -344.22601 0 508813 -344.22601 -344.22601 1.2956157e-07 3.0642445e-07 1.0266965e-06 -9.4443627e-07 -344.22601 0 Loop time of 4.03448 on 1 procs for 1117 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -344.221874886 -344.226014598 -344.226014598 Force two-norm initial, final = 1.1401 1.88191e-09 Force max component initial, final = 1.01481 1.26086e-09 Final line search alpha, max atom move = 1 1.26086e-09 Iterations, force evaluations = 1117 2234 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.6339 | 3.6339 | 3.6339 | 0.0 | 90.07 Neigh | 0.1216 | 0.1216 | 0.1216 | 0.0 | 3.01 Comm | 0.074093 | 0.074093 | 0.074093 | 0.0 | 1.84 Output | 0.0004077 | 0.0004077 | 0.0004077 | 0.0 | 0.01 Modify | 0.0021231 | 0.0021231 | 0.0021231 | 0.0 | 0.05 Other | | 0.2024 | | | 5.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5716 ave 5716 max 5716 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35787 ave 35787 max 35787 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35787 Ave neighs/atom = 308.509 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 : 508813 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 508813 -344.34564 -344.34564 -202.96062 352.62758 -94.591043 -866.91838 -344.34564 0 508900 -344.35025 -344.35025 53.654357 55.413887 28.944454 76.604729 -344.35025 0 509000 -344.3503 -344.3503 -5.4150881 -9.4494684 -2.4327584 -4.3630376 -344.3503 0 509100 -344.3503 -344.3503 -1.0915328 -2.5289109 -3.7134757 2.9677882 -344.3503 0 509200 -344.3503 -344.3503 -0.344251 0.057615128 -0.35383732 -0.73653082 -344.3503 0 509300 -344.3503 -344.3503 0.0078043384 0.0055680309 0.0099480747 0.0078969094 -344.3503 0 509400 -344.3503 -344.3503 -6.23377e-05 0.00044346473 -0.00060043796 -3.0039863e-05 -344.3503 0 509500 -344.3503 -344.3503 -8.4649828e-05 2.8795129e-05 -0.00011498484 -0.00016775978 -344.3503 0 509505 -344.3503 -344.3503 1.5976568e-05 1.9599804e-05 1.9107217e-05 9.2226837e-06 -344.3503 0 Loop time of 2.54277 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 = -344.34564355 -344.350304501 -344.350304501 Force two-norm initial, final = 1.19375 4.64525e-08 Force max component initial, final = 1.06453 2.40557e-08 Final line search alpha, max atom move = 1 2.40557e-08 Iterations, force evaluations = 692 1384 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2462 | 2.2462 | 2.2462 | 0.0 | 88.34 Neigh | 0.12054 | 0.12054 | 0.12054 | 0.0 | 4.74 Comm | 0.048859 | 0.048859 | 0.048859 | 0.0 | 1.92 Output | 0.0001843 | 0.0001843 | 0.0001843 | 0.0 | 0.01 Modify | 0.0013027 | 0.0013027 | 0.0013027 | 0.0 | 0.05 Other | | 0.1257 | | | 4.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5716 ave 5716 max 5716 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35818 ave 35818 max 35818 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35818 Ave neighs/atom = 308.776 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 : 509505 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 509505 -344.46948 -344.46948 -202.44336 348.43159 -99.379076 -856.38258 -344.46948 0 509600 -344.47408 -344.47408 19.031278 20.856334 36.284193 -0.046691315 -344.47408 0 509700 -344.47415 -344.47415 -3.6170097 -4.1533881 -1.2594409 -5.4382001 -344.47415 0 509800 -344.47415 -344.47415 -0.073687168 1.4417823 0.57576995 -2.2386137 -344.47415 0 509900 -344.47415 -344.47415 0.011119144 -0.94743639 -0.78005724 1.7608511 -344.47415 0 510000 -344.47415 -344.47415 -0.67933221 -0.02322108 -1.4616628 -0.55311272 -344.47415 0 510100 -344.47415 -344.47415 0.18263654 0.22985153 0.16043455 0.15762353 -344.47415 0 510200 -344.47415 -344.47415 0.011823213 0.021591069 -0.0080222533 0.021900822 -344.47415 0 510300 -344.47415 -344.47415 -3.4202717e-07 7.2307146e-08 -2.1109078e-07 -8.8729786e-07 -344.47415 0 510367 -344.47415 -344.47415 2.4047501e-08 -3.6414127e-09 5.9129437e-08 1.6654477e-08 -344.47415 0 Loop time of 3.19139 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 = -344.469477697 -344.474152125 -344.474152125 Force two-norm initial, final = 1.18014 9.66335e-11 Force max component initial, final = 1.05133 7.25808e-11 Final line search alpha, max atom move = 1 7.25808e-11 Iterations, force evaluations = 862 1724 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.8003 | 2.8003 | 2.8003 | 0.0 | 87.74 Neigh | 0.17067 | 0.17067 | 0.17067 | 0.0 | 5.35 Comm | 0.062416 | 0.062416 | 0.062416 | 0.0 | 1.96 Output | 0.00022507 | 0.00022507 | 0.00022507 | 0.0 | 0.01 Modify | 0.0016441 | 0.0016441 | 0.0016441 | 0.0 | 0.05 Other | | 0.1562 | | | 4.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5716 ave 5716 max 5716 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35822 ave 35822 max 35822 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35822 Ave neighs/atom = 308.81 Neighbor list builds = 153 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 : 510367 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 510367 -344.584 -344.584 -178.70236 312.41842 -84.889558 -763.63594 -344.584 0 510400 -344.58745 -344.58745 34.350878 54.232363 47.409219 1.4110503 -344.58745 0 510500 -344.58784 -344.58784 -28.934996 -27.482542 -31.579262 -27.743183 -344.58784 0 510600 -344.5879 -344.5879 -0.10488493 2.2438385 -3.9048382 1.3463449 -344.5879 0 510700 -344.58791 -344.58791 0.20500437 0.93894675 1.5046614 -1.828595 -344.58791 0 510800 -344.58791 -344.58791 -0.38557131 -0.26555231 -0.46817981 -0.42298182 -344.58791 0 510900 -344.58791 -344.58791 -0.018833534 -0.019447131 -0.019332929 -0.017720542 -344.58791 0 511000 -344.58791 -344.58791 -0.0022746928 -0.0021567223 -0.0024898348 -0.0021775213 -344.58791 0 511100 -344.58791 -344.58791 1.9262901e-07 -2.2565863e-07 1.6504789e-06 -8.4693321e-07 -344.58791 0 511165 -344.58791 -344.58791 4.0805245e-08 1.16784e-07 1.7493036e-07 -1.6929863e-07 -344.58791 0 Loop time of 3.04602 on 1 procs for 798 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -344.58400053 -344.587905543 -344.587905543 Force two-norm initial, final = 1.05434 3.53152e-10 Force max component initial, final = 0.937242 2.14677e-10 Final line search alpha, max atom move = 1 2.14677e-10 Iterations, force evaluations = 798 1596 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5942 | 2.5942 | 2.5942 | 0.0 | 85.17 Neigh | 0.24099 | 0.24099 | 0.24099 | 0.0 | 7.91 Comm | 0.063554 | 0.063554 | 0.063554 | 0.0 | 2.09 Output | 0.00024414 | 0.00024414 | 0.00024414 | 0.0 | 0.01 Modify | 0.0015168 | 0.0015168 | 0.0015168 | 0.0 | 0.05 Other | | 0.1455 | | | 4.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5716 ave 5716 max 5716 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35846 ave 35846 max 35846 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35846 Ave neighs/atom = 309.017 Neighbor list builds = 216 Dangerous builds = 145 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 511165 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 511165 -344.67824 -344.67824 -145.04917 256.42493 -64.079039 -627.49339 -344.67824 0 511200 -344.68069 -344.68069 38.361139 86.924954 29.889606 -1.7311422 -344.68069 0 511300 -344.68086 -344.68086 -4.3557849 -7.5096953 1.0808074 -6.6384668 -344.68086 0 511400 -344.68086 -344.68086 2.7848592 3.010622 2.5851109 2.7588448 -344.68086 0 511500 -344.68086 -344.68086 0.6732182 2.8444918 -0.80318254 -0.021654653 -344.68086 0 511600 -344.68087 -344.68087 0.13264969 0.14274422 0.0031344974 0.25207036 -344.68087 0 511700 -344.68087 -344.68087 0.3453901 0.41972311 0.20480298 0.41164422 -344.68087 0 511800 -344.68087 -344.68087 -0.024523426 -0.085283438 -0.021920573 0.033633734 -344.68087 0 511900 -344.68087 -344.68087 -0.00042904869 -0.00054488363 -0.00095533379 0.00021307135 -344.68087 0 512000 -344.68087 -344.68087 -6.7031079e-06 3.3407828e-06 -1.0200516e-05 -1.3249591e-05 -344.68087 0 512098 -344.68087 -344.68087 -1.1542621e-08 1.7772307e-08 4.3238677e-08 -9.5638846e-08 -344.68087 0 Loop time of 3.38362 on 1 procs for 933 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -344.678240014 -344.680865226 -344.680865226 Force two-norm initial, final = 0.865355 2.17647e-10 Force max component initial, final = 0.769984 1.17372e-10 Final line search alpha, max atom move = 1 1.17372e-10 Iterations, force evaluations = 933 1866 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.0351 | 3.0351 | 3.0351 | 0.0 | 89.70 Neigh | 0.1148 | 0.1148 | 0.1148 | 0.0 | 3.39 Comm | 0.062752 | 0.062752 | 0.062752 | 0.0 | 1.85 Output | 0.00029206 | 0.00029206 | 0.00029206 | 0.0 | 0.01 Modify | 0.0017238 | 0.0017238 | 0.0017238 | 0.0 | 0.05 Other | | 0.169 | | | 4.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5716 ave 5716 max 5716 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35846 ave 35846 max 35846 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35846 Ave neighs/atom = 309.017 Neighbor list builds = 103 Dangerous builds = 63 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 512098 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 512098 -344.74158 -344.74158 -99.810888 156.41625 -35.497461 -420.35145 -344.74158 0 512100 -344.74167 -344.74167 -73.292337 -131.35482 -92.118605 3.5964189 -344.74167 0 512200 -344.74277 -344.74277 -17.343818 -1.1552647 -17.392258 -33.483931 -344.74277 0 512300 -344.74277 -344.74277 -3.4805185 -3.7275617 -6.0555055 -0.65848831 -344.74277 0 512400 -344.74278 -344.74278 0.025578676 0.012150939 0.02848106 0.036104029 -344.74278 0 512500 -344.74278 -344.74278 -0.048026828 -0.043846507 -0.042411473 -0.057822503 -344.74278 0 512600 -344.74278 -344.74278 4.1973955e-05 8.0449546e-05 5.0452652e-05 -4.9803329e-06 -344.74278 0 512700 -344.74278 -344.74278 -2.3644007e-05 -2.765728e-05 -3.5753215e-05 -7.5215268e-06 -344.74278 0 512800 -344.74278 -344.74278 -6.0762095e-09 2.7074336e-09 -1.548221e-08 -5.4538518e-09 -344.74278 0 512853 -344.74278 -344.74278 4.0922948e-08 6.7157673e-08 4.7851782e-09 5.0825994e-08 -344.74278 0 Loop time of 2.71615 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 = -344.741583174 -344.742775289 -344.742775289 Force two-norm initial, final = 0.572669 1.03884e-10 Force max component initial, final = 0.51572 8.23734e-11 Final line search alpha, max atom move = 1 8.23734e-11 Iterations, force evaluations = 755 1510 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4548 | 2.4548 | 2.4548 | 0.0 | 90.38 Neigh | 0.073512 | 0.073512 | 0.073512 | 0.0 | 2.71 Comm | 0.049575 | 0.049575 | 0.049575 | 0.0 | 1.83 Output | 0.00022912 | 0.00022912 | 0.00022912 | 0.0 | 0.01 Modify | 0.0014324 | 0.0014324 | 0.0014324 | 0.0 | 0.05 Other | | 0.1366 | | | 5.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5716 ave 5716 max 5716 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35846 ave 35846 max 35846 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35846 Ave neighs/atom = 309.017 Neighbor list builds = 66 Dangerous builds = 36 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 512853 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 512853 -344.76592 -344.76592 -35.990516 47.247549 -5.2560953 -149.963 -344.76592 0 512900 -344.7661 -344.7661 -3.8466411 -3.7662688 -5.7324181 -2.0412363 -344.7661 0 513000 -344.76611 -344.76611 0.58656031 -0.46909478 2.7488233 -0.52004758 -344.76611 0 513100 -344.76611 -344.76611 0.72641888 1.8282929 0.4994768 -0.14851307 -344.76611 0 513200 -344.76611 -344.76611 0.62799939 1.4236519 0.47083138 -0.010485067 -344.76611 0 513300 -344.76611 -344.76611 0.077256472 0.043273856 0.028951018 0.15954454 -344.76611 0 513400 -344.76611 -344.76611 0.0002799253 0.0011744994 0.0015638712 -0.0018985947 -344.76611 0 513500 -344.76611 -344.76611 0.0002921716 -0.0015787632 -0.0025470646 0.0050023426 -344.76611 0 513600 -344.76611 -344.76611 2.8238793e-07 6.8479306e-07 -1.4902869e-07 3.1139942e-07 -344.76611 0 513677 -344.76611 -344.76611 1.1772196e-08 4.77697e-09 1.7730497e-08 1.2809119e-08 -344.76611 0 Loop time of 2.93869 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 = -344.765915822 -344.766113968 -344.766113968 Force two-norm initial, final = 0.203225 3.36169e-11 Force max component initial, final = 0.183966 2.17503e-11 Final line search alpha, max atom move = 1 2.17503e-11 Iterations, force evaluations = 824 1648 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.6794 | 2.6794 | 2.6794 | 0.0 | 91.18 Neigh | 0.056118 | 0.056118 | 0.056118 | 0.0 | 1.91 Comm | 0.052477 | 0.052477 | 0.052477 | 0.0 | 1.79 Output | 0.00024104 | 0.00024104 | 0.00024104 | 0.0 | 0.01 Modify | 0.0015604 | 0.0015604 | 0.0015604 | 0.0 | 0.05 Other | | 0.1489 | | | 5.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5716 ave 5716 max 5716 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35838 ave 35838 max 35838 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35838 Ave neighs/atom = 308.948 Neighbor list builds = 50 Dangerous builds = 28 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 513677 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 513677 -344.74772 -344.74772 29.718006 -66.982079 30.041347 126.09475 -344.74772 0 513700 -344.74785 -344.74785 11.491555 11.753793 2.4678331 20.25304 -344.74785 0 513800 -344.74787 -344.74787 -1.288055 -3.6688629 -1.2257887 1.0304866 -344.74787 0 513900 -344.74787 -344.74787 -0.46070328 -0.38264857 0.41626283 -1.4157241 -344.74787 0 514000 -344.74787 -344.74787 -0.48190627 -0.5244749 -0.10152139 -0.81972253 -344.74787 0 514100 -344.74787 -344.74787 -0.013089797 -0.010797577 -0.038971187 0.010499371 -344.74787 0 514200 -344.74787 -344.74787 -0.059548449 -0.07878009 -0.038526295 -0.061338963 -344.74787 0 514300 -344.74787 -344.74787 -0.00019861655 -0.0011287501 -0.00020142145 0.00073432191 -344.74787 0 514400 -344.74787 -344.74787 1.9525756e-05 2.2281104e-05 2.2039824e-05 1.425634e-05 -344.74787 0 514461 -344.74787 -344.74787 -8.5425831e-09 -4.7271716e-09 -9.8218456e-09 -1.1078732e-08 -344.74787 0 Loop time of 2.79293 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 = -344.747723997 -344.747870116 -344.747870116 Force two-norm initial, final = 0.186934 4.92314e-11 Force max component initial, final = 0.15468 1.35899e-11 Final line search alpha, max atom move = 1 1.35899e-11 Iterations, force evaluations = 784 1568 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5446 | 2.5446 | 2.5446 | 0.0 | 91.11 Neigh | 0.055348 | 0.055348 | 0.055348 | 0.0 | 1.98 Comm | 0.049709 | 0.049709 | 0.049709 | 0.0 | 1.78 Output | 0.00022578 | 0.00022578 | 0.00022578 | 0.0 | 0.01 Modify | 0.0014796 | 0.0014796 | 0.0014796 | 0.0 | 0.05 Other | | 0.1416 | | | 5.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5724 ave 5724 max 5724 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35866 ave 35866 max 35866 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35866 Ave neighs/atom = 309.19 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 : 514461 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 514461 -344.68973 -344.68973 90.412482 -188.37143 63.614123 395.99475 -344.68973 0 514500 -344.69067 -344.69067 23.526059 40.1464 -13.936647 44.368424 -344.69067 0 514600 -344.69078 -344.69078 0.89069561 5.5059584 -2.0437568 -0.79011472 -344.69078 0 514700 -344.69078 -344.69078 0.84044729 -0.36276041 -0.55933442 3.4434367 -344.69078 0 514800 -344.69078 -344.69078 0.10092894 0.36070283 -0.25984244 0.20192644 -344.69078 0 514900 -344.69078 -344.69078 0.0032069741 0.0052309654 0.0044212426 -3.1285803e-05 -344.69078 0 515000 -344.69078 -344.69078 -1.0617576e-05 -0.00028064468 -1.5029552e-05 0.0002638215 -344.69078 0 515100 -344.69078 -344.69078 7.9399261e-08 2.1751459e-06 -7.2331977e-07 -1.2136283e-06 -344.69078 0 515117 -344.69078 -344.69078 7.9367394e-08 1.6600215e-07 9.1773903e-08 -1.9673869e-08 -344.69078 0 Loop time of 2.38624 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 = -344.689725295 -344.690783308 -344.690783308 Force two-norm initial, final = 0.562732 4.51493e-10 Force max component initial, final = 0.485781 2.03694e-10 Final line search alpha, max atom move = 1 2.03694e-10 Iterations, force evaluations = 656 1312 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1318 | 2.1318 | 2.1318 | 0.0 | 89.34 Neigh | 0.088991 | 0.088991 | 0.088991 | 0.0 | 3.73 Comm | 0.044799 | 0.044799 | 0.044799 | 0.0 | 1.88 Output | 0.00024462 | 0.00024462 | 0.00024462 | 0.0 | 0.01 Modify | 0.001241 | 0.001241 | 0.001241 | 0.0 | 0.05 Other | | 0.1192 | | | 4.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5724 ave 5724 max 5724 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35858 ave 35858 max 35858 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35858 Ave neighs/atom = 309.121 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 : 515117 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 515117 -344.6 -344.6 148.45214 -281.40446 98.440617 628.32026 -344.6 0 515200 -344.60244 -344.60244 -8.4595018 -15.366539 -2.1764105 -7.8355554 -344.60244 0 515300 -344.60248 -344.60248 0.32869017 -0.0212781 3.5267042 -2.5193555 -344.60248 0 515400 -344.60248 -344.60248 0.91167126 1.3733752 0.24101224 1.1206263 -344.60248 0 515500 -344.60248 -344.60248 0.049512793 0.049096704 0.05063531 0.048806365 -344.60248 0 515577 -344.60248 -344.60248 -0.0003949696 0.001178652 0.0010865083 -0.0034500691 -344.60248 0 Loop time of 1.67928 on 1 procs for 460 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -344.599995795 -344.602476583 -344.602476583 Force two-norm initial, final = 0.882685 8.1692e-06 Force max component initial, final = 0.770862 4.23224e-06 Final line search alpha, max atom move = 1 4.23224e-06 Iterations, force evaluations = 460 920 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4964 | 1.4964 | 1.4964 | 0.0 | 89.11 Neigh | 0.066583 | 0.066583 | 0.066583 | 0.0 | 3.97 Comm | 0.03174 | 0.03174 | 0.03174 | 0.0 | 1.89 Output | 0.00014901 | 0.00014901 | 0.00014901 | 0.0 | 0.01 Modify | 0.00087094 | 0.00087094 | 0.00087094 | 0.0 | 0.05 Other | | 0.08358 | | | 4.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5724 ave 5724 max 5724 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35858 ave 35858 max 35858 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35858 Ave neighs/atom = 309.121 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 : 515577 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 515577 -344.48922 -344.48922 201.46904 -326.60288 121.75087 809.25912 -344.48922 0 515600 -344.49265 -344.49265 6.3070881 -12.267943 18.15014 13.039067 -344.49265 0 515700 -344.49308 -344.49308 9.3603397 24.791292 13.798154 -10.508427 -344.49308 0 515800 -344.49308 -344.49308 -2.6786714 -4.2546317 -1.3631324 -2.4182503 -344.49308 0 515900 -344.49309 -344.49309 1.0788586 1.8811013 2.2426693 -0.88719462 -344.49309 0 516000 -344.49309 -344.49309 -0.019985836 -0.10646771 -0.097994164 0.14450437 -344.49309 0 516100 -344.49309 -344.49309 -0.023267123 0.097855042 0.025619634 -0.19327605 -344.49309 0 516200 -344.49309 -344.49309 -0.028116704 -0.010207288 -0.0086376733 -0.06550515 -344.49309 0 516300 -344.49309 -344.49309 0.00021784015 -0.025021231 -0.022709576 0.048384327 -344.49309 0 516400 -344.49309 -344.49309 -0.00026500715 -1.1416146e-06 -0.00045830853 -0.00033557131 -344.49309 0 516500 -344.49309 -344.49309 -4.3546908e-06 1.8664995e-06 -5.3432865e-06 -9.5872854e-06 -344.49309 0 516592 -344.49309 -344.49309 8.2316829e-09 -1.0287608e-08 -5.7695967e-09 4.0752253e-08 -344.49309 0 Loop time of 3.6637 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 = -344.489219909 -344.493085531 -344.493085531 Force two-norm initial, final = 1.1177 5.36902e-11 Force max component initial, final = 0.993006 4.99986e-11 Final line search alpha, max atom move = 1 4.99986e-11 Iterations, force evaluations = 1015 2030 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.2955 | 3.2955 | 3.2955 | 0.0 | 89.95 Neigh | 0.11392 | 0.11392 | 0.11392 | 0.0 | 3.11 Comm | 0.067722 | 0.067722 | 0.067722 | 0.0 | 1.85 Output | 0.00034785 | 0.00034785 | 0.00034785 | 0.0 | 0.01 Modify | 0.0019362 | 0.0019362 | 0.0019362 | 0.0 | 0.05 Other | | 0.1842 | | | 5.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5724 ave 5724 max 5724 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35862 ave 35862 max 35862 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35862 Ave neighs/atom = 309.155 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 : 516592 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 516592 -344.42572 -344.42572 110.623 0.53068339 -142.11982 473.45814 -344.42572 0 516600 -344.42667 -344.42667 -56.631407 227.17551 -216.32639 -180.74333 -344.42667 0 516700 -344.42704 -344.42704 5.4933828 3.6676696 19.255382 -6.4429036 -344.42704 0 516800 -344.42705 -344.42705 -1.8637376 0.45410096 -3.7637418 -2.2815719 -344.42705 0 516900 -344.42705 -344.42705 0.40408143 -0.19613767 -2.5856086 3.9939906 -344.42705 0 517000 -344.42705 -344.42705 -0.66479329 -0.25312432 -0.85254266 -0.88871288 -344.42705 0 517100 -344.42705 -344.42705 -0.38295083 -0.86722925 -0.21824913 -0.063374124 -344.42705 0 517200 -344.42705 -344.42705 -0.0015069337 -0.0058402378 -0.0010590852 0.0023785218 -344.42705 0 517300 -344.42705 -344.42705 4.2938653e-06 0.00010747638 0.00013529698 -0.00022989176 -344.42705 0 517400 -344.42705 -344.42705 -2.3153032e-09 -7.6105038e-09 -1.5320838e-09 2.196678e-09 -344.42705 0 517498 -344.42705 -344.42705 1.6398054e-09 2.3041142e-09 1.9951331e-09 6.2016887e-10 -344.42705 0 Loop time of 3.26744 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 = -344.425715488 -344.427054345 -344.427054345 Force two-norm initial, final = 0.629466 6.70879e-12 Force max component initial, final = 0.581085 2.82825e-12 Final line search alpha, max atom move = 1 2.82825e-12 Iterations, force evaluations = 906 1812 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.9398 | 2.9398 | 2.9398 | 0.0 | 89.97 Neigh | 0.101 | 0.101 | 0.101 | 0.0 | 3.09 Comm | 0.060323 | 0.060323 | 0.060323 | 0.0 | 1.85 Output | 0.00028682 | 0.00028682 | 0.00028682 | 0.0 | 0.01 Modify | 0.001719 | 0.001719 | 0.001719 | 0.0 | 0.05 Other | | 0.1643 | | | 5.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5724 ave 5724 max 5724 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35838 ave 35838 max 35838 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35838 Ave neighs/atom = 308.948 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 : 517498 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 517498 -344.29287 -344.29287 221.72327 -374.78347 85.684702 954.26857 -344.29287 0 517500 -344.29332 -344.29332 114.90103 245.82185 163.51894 -64.637686 -344.29332 0 517600 -344.2981 -344.2981 -2.0321479 4.9851223 -2.4671453 -8.6144206 -344.2981 0 517700 -344.29814 -344.29814 0.36459749 -0.3989603 0.42001203 1.0727407 -344.29814 0 517800 -344.29814 -344.29814 0.24780606 -0.02167194 -0.062626038 0.82771617 -344.29814 0 517900 -344.29814 -344.29814 0.1683486 1.3299375 0.33559468 -1.1604864 -344.29814 0 518000 -344.29814 -344.29814 -0.0049807184 -0.015421435 -0.011673164 0.012152444 -344.29814 0 518100 -344.29814 -344.29814 -0.00154427 -0.0035674039 -0.00062361635 -0.00044178967 -344.29814 0 518200 -344.29814 -344.29814 4.4009818e-07 5.4288207e-07 4.3490609e-07 3.4250638e-07 -344.29814 0 518300 -344.29814 -344.29814 9.1451655e-08 7.1594372e-08 6.044972e-08 1.4231087e-07 -344.29814 0 518398 -344.29814 -344.29814 1.0539113e-08 8.7007941e-09 -1.468033e-08 3.7596875e-08 -344.29814 0 Loop time of 3.25031 on 1 procs for 900 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -344.292871817 -344.298137018 -344.298137018 Force two-norm initial, final = 1.30672 5.13841e-11 Force max component initial, final = 1.17134 4.61423e-11 Final line search alpha, max atom move = 1 4.61423e-11 Iterations, force evaluations = 900 1800 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.9224 | 2.9224 | 2.9224 | 0.0 | 89.91 Neigh | 0.10218 | 0.10218 | 0.10218 | 0.0 | 3.14 Comm | 0.060115 | 0.060115 | 0.060115 | 0.0 | 1.85 Output | 0.00026417 | 0.00026417 | 0.00026417 | 0.0 | 0.01 Modify | 0.0017145 | 0.0017145 | 0.0017145 | 0.0 | 0.05 Other | | 0.1636 | | | 5.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5724 ave 5724 max 5724 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35822 ave 35822 max 35822 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35822 Ave neighs/atom = 308.81 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 : 518398 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 518398 -344.16579 -344.16579 216.62204 -377.41775 86.626102 940.65776 -344.16579 0 518400 -344.16623 -344.16623 115.83843 247.32209 162.07685 -61.883644 -344.16623 0 518500 -344.17087 -344.17087 12.368241 -7.1848767 21.29183 22.997771 -344.17087 0 518600 -344.17089 -344.17089 -0.33668457 2.8110005 -0.45069648 -3.3703577 -344.17089 0 518700 -344.17089 -344.17089 -1.1964584 -0.9868456 -1.266678 -1.3358516 -344.17089 0 518800 -344.17089 -344.17089 0.025607996 -0.018007959 -0.032009408 0.12684136 -344.17089 0 518900 -344.17089 -344.17089 0.026214534 0.028229512 -0.023860056 0.074274146 -344.17089 0 519000 -344.17089 -344.17089 -0.002096665 -0.0072532926 -0.015215322 0.01617862 -344.17089 0 519100 -344.17089 -344.17089 0.0024649102 0.0027404574 -0.0022112972 0.0068655703 -344.17089 0 519200 -344.17089 -344.17089 4.4159189e-05 9.9814434e-05 5.025773e-05 -1.7594598e-05 -344.17089 0 519300 -344.17089 -344.17089 4.4766213e-08 3.1109833e-07 -1.354234e-07 -4.1376289e-08 -344.17089 0 519376 -344.17089 -344.17089 -6.003204e-10 1.824983e-10 -6.115264e-10 -1.3719331e-09 -344.17089 0 Loop time of 3.51247 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 = -344.16579301 -344.170887422 -344.170887422 Force two-norm initial, final = 1.29237 3.99893e-12 Force max component initial, final = 1.15492 1.68421e-12 Final line search alpha, max atom move = 1 1.68421e-12 Iterations, force evaluations = 978 1956 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.1745 | 3.1745 | 3.1745 | 0.0 | 90.38 Neigh | 0.094396 | 0.094396 | 0.094396 | 0.0 | 2.69 Comm | 0.064164 | 0.064164 | 0.064164 | 0.0 | 1.83 Output | 0.00030708 | 0.00030708 | 0.00030708 | 0.0 | 0.01 Modify | 0.0018833 | 0.0018833 | 0.0018833 | 0.0 | 0.05 Other | | 0.1772 | | | 5.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5724 ave 5724 max 5724 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35791 ave 35791 max 35791 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35791 Ave neighs/atom = 308.543 Neighbor list builds = 84 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 : 519376 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 519376 -344.04829 -344.04829 204.46828 -358.59301 82.682892 889.31495 -344.04829 0 519400 -344.05221 -344.05221 -15.035301 0.69157065 -29.345017 -16.452457 -344.05221 0 519500 -344.05268 -344.05268 5.1035083 11.076315 -3.4311891 7.6653987 -344.05268 0 519600 -344.05271 -344.05271 -1.2244487 -1.3828262 -1.010844 -1.2796761 -344.05271 0 519700 -344.05271 -344.05271 1.8720679 1.605275 1.4087173 2.6022114 -344.05271 0 519800 -344.05271 -344.05271 -0.16251017 -0.1692197 -0.3359634 0.017652591 -344.05271 0 519900 -344.05271 -344.05271 0.0034379035 -0.10767855 0.057810565 0.0601817 -344.05271 0 520000 -344.05271 -344.05271 -0.051285407 -0.022625165 -0.12931206 -0.0019190003 -344.05271 0 520100 -344.05271 -344.05271 -0.46524449 -0.40623555 -0.95801373 -0.031484203 -344.05271 0 520200 -344.05271 -344.05271 0.0022091116 0.0015802014 0.0029918925 0.002055241 -344.05271 0 520300 -344.05271 -344.05271 -2.1772175e-05 -2.9266254e-05 3.4306244e-05 -7.0356515e-05 -344.05271 0 520328 -344.05271 -344.05271 5.5419468e-05 6.2368956e-05 2.3395109e-05 8.0494338e-05 -344.05271 0 Loop time of 3.42876 on 1 procs for 952 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -344.048294454 -344.052711885 -344.052711885 Force two-norm initial, final = 1.22175 1.40928e-07 Force max component initial, final = 1.09216 9.88434e-08 Final line search alpha, max atom move = 1 9.88434e-08 Iterations, force evaluations = 952 1904 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.0923 | 3.0923 | 3.0923 | 0.0 | 90.19 Neigh | 0.099137 | 0.099137 | 0.099137 | 0.0 | 2.89 Comm | 0.062822 | 0.062822 | 0.062822 | 0.0 | 1.83 Output | 0.00033569 | 0.00033569 | 0.00033569 | 0.0 | 0.01 Modify | 0.0018048 | 0.0018048 | 0.0018048 | 0.0 | 0.05 Other | | 0.1724 | | | 5.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5716 ave 5716 max 5716 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35780 ave 35780 max 35780 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35780 Ave neighs/atom = 308.448 Neighbor list builds = 88 Dangerous builds = 54 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 520328 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 520328 -343.94585 -343.94585 179.33572 -316.76798 75.721711 779.05344 -343.94585 0 520400 -343.94918 -343.94918 1.7345376 26.640413 -22.278573 0.84177262 -343.94918 0 520500 -343.94926 -343.94926 1.3778297 -0.14362573 0.27032084 4.0067941 -343.94926 0 520600 -343.94926 -343.94926 2.0550166 2.0172601 1.0861012 3.0616885 -343.94926 0 520700 -343.94926 -343.94926 -0.25798851 -0.37670232 -0.2866239 -0.11063931 -343.94926 0 520800 -343.94926 -343.94926 -0.0082297074 0.032107409 0.10804447 -0.164841 -343.94926 0 520900 -343.94926 -343.94926 0.016918046 -0.001114479 0.0085066337 0.043361982 -343.94926 0 521000 -343.94926 -343.94926 -0.047338769 -0.036633954 -0.029021811 -0.076360542 -343.94926 0 521100 -343.94926 -343.94926 -0.0057836835 -0.023771893 -0.0054174852 0.011838328 -343.94926 0 521200 -343.94926 -343.94926 -1.5110737e-05 -1.871171e-05 -1.7264207e-05 -9.3562923e-06 -343.94926 0 521268 -343.94926 -343.94926 -8.5157178e-07 -8.0928852e-07 -9.4385802e-07 -8.0156879e-07 -343.94926 0 Loop time of 3.42727 on 1 procs for 940 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.945853447 -343.949258441 -343.949258441 Force two-norm initial, final = 1.07193 1.82465e-09 Force max component initial, final = 0.956983 1.15959e-09 Final line search alpha, max atom move = 1 1.15959e-09 Iterations, force evaluations = 940 1880 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.0525 | 3.0525 | 3.0525 | 0.0 | 89.07 Neigh | 0.13721 | 0.13721 | 0.13721 | 0.0 | 4.00 Comm | 0.065015 | 0.065015 | 0.065015 | 0.0 | 1.90 Output | 0.00027061 | 0.00027061 | 0.00027061 | 0.0 | 0.01 Modify | 0.0017576 | 0.0017576 | 0.0017576 | 0.0 | 0.05 Other | | 0.1705 | | | 4.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5724 ave 5724 max 5724 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35754 ave 35754 max 35754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35754 Ave neighs/atom = 308.224 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 : 521268 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 521268 -343.8622 -343.8622 146.46987 -263.05893 62.23197 640.23656 -343.8622 0 521300 -343.86429 -343.86429 -61.651865 23.690921 -167.07248 -41.574038 -343.86429 0 521400 -343.86449 -343.86449 -1.3455865 -5.7292324 -3.1821518 4.8746247 -343.86449 0 521500 -343.8645 -343.8645 -0.64916183 -0.4923751 -0.28614777 -1.1689626 -343.8645 0 521600 -343.8645 -343.8645 -0.087699434 -0.040720662 -0.016496427 -0.20588121 -343.8645 0 521700 -343.8645 -343.8645 0.0071797353 0.048461935 0.016740252 -0.043662981 -343.8645 0 521800 -343.8645 -343.8645 0.0050482175 -0.0026046233 -0.06104866 0.078797936 -343.8645 0 521900 -343.8645 -343.8645 -0.0099833226 0.0073277248 0.00057180789 -0.037849501 -343.8645 0 522000 -343.8645 -343.8645 -0.0066504776 0.022503717 -0.0016609902 -0.040794159 -343.8645 0 522093 -343.8645 -343.8645 0.0083357605 0.0046688514 0.016191542 0.0041468879 -343.8645 0 Loop time of 2.96714 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 = -343.862202762 -343.864496897 -343.864496897 Force two-norm initial, final = 0.882093 2.29964e-05 Force max component initial, final = 0.786639 1.98964e-05 Final line search alpha, max atom move = 1 1.98964e-05 Iterations, force evaluations = 825 1650 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.6846 | 2.6846 | 2.6846 | 0.0 | 90.48 Neigh | 0.077027 | 0.077027 | 0.077027 | 0.0 | 2.60 Comm | 0.054038 | 0.054038 | 0.054038 | 0.0 | 1.82 Output | 0.000278 | 0.000278 | 0.000278 | 0.0 | 0.01 Modify | 0.00157 | 0.00157 | 0.00157 | 0.0 | 0.05 Other | | 0.1496 | | | 5.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5724 ave 5724 max 5724 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35762 ave 35762 max 35762 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35762 Ave neighs/atom = 308.293 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 : 522093 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 522093 -343.79969 -343.79969 106.56863 -203.15133 40.510112 482.34711 -343.79969 0 522100 -343.80056 -343.80056 17.58055 11.085736 52.830987 -11.175073 -343.80056 0 522200 -343.80097 -343.80097 0.29096598 5.7656812 -0.80048945 -4.0922938 -343.80097 0 522300 -343.80097 -343.80097 -0.36331267 -0.36505485 -0.44713 -0.27775317 -343.80097 0 522400 -343.80097 -343.80097 -0.064192239 -0.79332162 0.38923477 0.21151014 -343.80097 0 522500 -343.80097 -343.80097 0.10398918 0.0038298503 0.17395353 0.13418416 -343.80097 0 522600 -343.80097 -343.80097 -0.00087628311 -0.010314368 0.0053595299 0.0023259883 -343.80097 0 522667 -343.80097 -343.80097 0.0025344502 0.00051826827 0.0012963274 0.0057887548 -343.80097 0 Loop time of 2.07801 on 1 procs for 574 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.799689083 -343.800971125 -343.800971125 Force two-norm initial, final = 0.666006 1.334e-05 Force max component initial, final = 0.592756 7.11343e-06 Final line search alpha, max atom move = 1 7.11343e-06 Iterations, force evaluations = 574 1148 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8684 | 1.8684 | 1.8684 | 0.0 | 89.91 Neigh | 0.065893 | 0.065893 | 0.065893 | 0.0 | 3.17 Comm | 0.038356 | 0.038356 | 0.038356 | 0.0 | 1.85 Output | 0.0002079 | 0.0002079 | 0.0002079 | 0.0 | 0.01 Modify | 0.0011089 | 0.0011089 | 0.0011089 | 0.0 | 0.05 Other | | 0.1041 | | | 5.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5724 ave 5724 max 5724 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35762 ave 35762 max 35762 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35762 Ave neighs/atom = 308.293 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 : 522667 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 522667 -343.75981 -343.75981 74.275348 -124.99394 28.153741 319.66625 -343.75981 0 522700 -343.76031 -343.76031 -4.6083334 -25.379213 -5.7318442 17.286057 -343.76031 0 522800 -343.76036 -343.76036 0.8550598 1.5150567 3.4811396 -2.4310169 -343.76036 0 522900 -343.76036 -343.76036 0.35498574 0.99990108 1.6928453 -1.6277892 -343.76036 0 523000 -343.76036 -343.76036 0.15385954 0.16575595 0.29660717 -0.00078448583 -343.76036 0 523100 -343.76036 -343.76036 -0.0074932831 -0.037937499 -0.030304464 0.045762114 -343.76036 0 523200 -343.76036 -343.76036 0.0015667334 0.017224729 0.11872338 -0.13124791 -343.76036 0 523300 -343.76036 -343.76036 0.001465396 -0.00027016355 0.00080832726 0.0038580243 -343.76036 0 523400 -343.76036 -343.76036 -3.1555488e-06 -6.0115241e-06 -1.7115435e-06 -1.7435789e-06 -343.76036 0 523500 -343.76036 -343.76036 -5.5484099e-08 -9.4166755e-08 -4.0599329e-08 -3.1686213e-08 -343.76036 0 523532 -343.76036 -343.76036 -9.8965465e-09 -1.2404758e-08 -1.0806057e-08 -6.4788244e-09 -343.76036 0 Loop time of 3.09328 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 = -343.759812717 -343.760363186 -343.760363186 Force two-norm initial, final = 0.436606 2.83399e-11 Force max component initial, final = 0.392892 1.52487e-11 Final line search alpha, max atom move = 1 1.52487e-11 Iterations, force evaluations = 865 1730 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.8155 | 2.8155 | 2.8155 | 0.0 | 91.02 Neigh | 0.063631 | 0.063631 | 0.063631 | 0.0 | 2.06 Comm | 0.055313 | 0.055313 | 0.055313 | 0.0 | 1.79 Output | 0.00029802 | 0.00029802 | 0.00029802 | 0.0 | 0.01 Modify | 0.0016344 | 0.0016344 | 0.0016344 | 0.0 | 0.05 Other | | 0.1569 | | | 5.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5724 ave 5724 max 5724 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35790 ave 35790 max 35790 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35790 Ave neighs/atom = 308.534 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 : 523532 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 523532 -343.74339 -343.74339 25.694664 -46.430034 8.2978418 115.21618 -343.74339 0 523600 -343.74349 -343.74349 2.6945998 4.1914299 2.5569974 1.3353721 -343.74349 0 523700 -343.74349 -343.74349 -0.17842924 -1.9140333 0.82749614 0.55124941 -343.74349 0 523800 -343.74349 -343.74349 -0.49754237 -1.2710916 0.32598153 -0.54751704 -343.74349 0 523900 -343.74349 -343.74349 -0.45482994 -0.16099162 -0.39829839 -0.80519982 -343.74349 0 524000 -343.74349 -343.74349 -0.55940426 -0.77734933 -0.56612545 -0.33473799 -343.74349 0 524100 -343.74349 -343.74349 0.0066029663 0.013060771 0.010389273 -0.0036411455 -343.74349 0 524200 -343.74349 -343.74349 0.0012497263 -0.0013907533 0.00050027057 0.0046396616 -343.74349 0 524300 -343.74349 -343.74349 -1.8295989e-05 -5.4433366e-06 -2.98717e-05 -1.9572932e-05 -343.74349 0 524400 -343.74349 -343.74349 5.2641079e-10 -1.436817e-08 5.298979e-09 1.0648423e-08 -343.74349 0 524442 -343.74349 -343.74349 -2.4696427e-08 -3.7315816e-09 -5.3871362e-08 -1.6486337e-08 -343.74349 0 Loop time of 3.20746 on 1 procs for 910 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.743393069 -343.743494716 -343.743494716 Force two-norm initial, final = 0.160018 7.12185e-11 Force max component initial, final = 0.141622 6.62193e-11 Final line search alpha, max atom move = 1 6.62193e-11 Iterations, force evaluations = 910 1820 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.963 | 2.963 | 2.963 | 0.0 | 92.38 Neigh | 0.022715 | 0.022715 | 0.022715 | 0.0 | 0.71 Comm | 0.055292 | 0.055292 | 0.055292 | 0.0 | 1.72 Output | 0.00027633 | 0.00027633 | 0.00027633 | 0.0 | 0.01 Modify | 0.0017233 | 0.0017233 | 0.0017233 | 0.0 | 0.05 Other | | 0.1645 | | | 5.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5724 ave 5724 max 5724 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35794 ave 35794 max 35794 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35794 Ave neighs/atom = 308.569 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 : 524442 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 524442 -343.75084 -343.75084 -8.5680823 25.981565 -0.11851569 -51.567296 -343.75084 0 524500 -343.75087 -343.75087 3.8119694 4.6467647 0.76020298 6.0289406 -343.75087 0 524600 -343.75087 -343.75087 -1.6177539 -2.2651343 0.56990528 -3.1580327 -343.75087 0 524700 -343.75087 -343.75087 1.9763991 1.305612 2.4598408 2.1637447 -343.75087 0 524800 -343.75087 -343.75087 0.43867161 -0.19850428 0.87744385 0.63707526 -343.75087 0 524900 -343.75087 -343.75087 -0.13253012 -0.032553298 -0.25798247 -0.10705458 -343.75087 0 525000 -343.75087 -343.75087 -0.010932808 0.0053721916 -0.021253129 -0.016917485 -343.75087 0 525100 -343.75087 -343.75087 -0.0021070208 -0.0082952462 0.0015740761 0.00040010775 -343.75087 0 525154 -343.75087 -343.75087 0.00094314131 0.0009067982 0.00099579484 0.0009268309 -343.75087 0 Loop time of 2.51422 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 = -343.750838969 -343.750868027 -343.750868027 Force two-norm initial, final = 0.0752598 2.02781e-06 Force max component initial, final = 0.0633878 1.22404e-06 Final line search alpha, max atom move = 1 1.22404e-06 Iterations, force evaluations = 712 1424 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3174 | 2.3174 | 2.3174 | 0.0 | 92.17 Neigh | 0.022766 | 0.022766 | 0.022766 | 0.0 | 0.91 Comm | 0.043619 | 0.043619 | 0.043619 | 0.0 | 1.73 Output | 0.0002377 | 0.0002377 | 0.0002377 | 0.0 | 0.01 Modify | 0.001328 | 0.001328 | 0.001328 | 0.0 | 0.05 Other | | 0.1289 | | | 5.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5724 ave 5724 max 5724 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35786 ave 35786 max 35786 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35786 Ave neighs/atom = 308.5 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 : 525154 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 525154 -343.78208 -343.78208 -57.115551 94.592795 -19.992324 -245.94712 -343.78208 0 525200 -343.78239 -343.78239 0.54757692 12.335228 -6.0674124 -4.6250846 -343.78239 0 525300 -343.7824 -343.7824 -3.0819101 -5.2880256 -2.1740789 -1.7836257 -343.7824 0 525400 -343.7824 -343.7824 1.4462022 1.3336448 1.6330224 1.3719393 -343.7824 0 525500 -343.7824 -343.7824 -0.18136188 -0.1809214 -0.080761679 -0.28240255 -343.7824 0 525600 -343.7824 -343.7824 0.45466751 0.69023963 0.29230139 0.3814615 -343.7824 0 525700 -343.7824 -343.7824 0.08019511 0.034883435 0.044149466 0.16155243 -343.7824 0 525800 -343.7824 -343.7824 0.0046677655 0.046369342 -0.015142897 -0.017223148 -343.7824 0 525804 -343.7824 -343.7824 0.032882608 0.083869516 0.01452732 0.00025098785 -343.7824 0 Loop time of 2.33368 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 = -343.782075085 -343.782404517 -343.782404517 Force two-norm initial, final = 0.334824 0.000105379 Force max component initial, final = 0.30232 0.000103081 Final line search alpha, max atom move = 1 0.000103081 Iterations, force evaluations = 650 1300 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1201 | 2.1201 | 2.1201 | 0.0 | 90.85 Neigh | 0.052431 | 0.052431 | 0.052431 | 0.0 | 2.25 Comm | 0.042005 | 0.042005 | 0.042005 | 0.0 | 1.80 Output | 0.00023603 | 0.00023603 | 0.00023603 | 0.0 | 0.01 Modify | 0.0012434 | 0.0012434 | 0.0012434 | 0.0 | 0.05 Other | | 0.1177 | | | 5.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5716 ave 5716 max 5716 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35770 ave 35770 max 35770 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35770 Ave neighs/atom = 308.362 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 : 525804 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 525804 -343.83636 -343.83636 -94.791766 164.63609 -38.277754 -410.73363 -343.83636 0 525900 -343.83731 -343.83731 3.8647622 3.2746763 6.7844778 1.5351325 -343.83731 0 526000 -343.83731 -343.83731 0.64050213 1.1555726 -0.26010979 1.0260436 -343.83731 0 526100 -343.83731 -343.83731 -0.15056409 0.53794479 -0.52949551 -0.46014156 -343.83731 0 526200 -343.83731 -343.83731 0.015933433 0.067019674 -0.020634504 0.0014151288 -343.83731 0 526300 -343.83731 -343.83731 0.038951252 -0.039987077 0.059076863 0.097763969 -343.83731 0 526400 -343.83731 -343.83731 0.006008573 0.023415952 0.013359559 -0.018749792 -343.83731 0 526500 -343.83731 -343.83731 0.020751463 0.028776937 0.034277469 -0.00080001648 -343.83731 0 526600 -343.83731 -343.83731 -0.020651491 -0.016721741 -0.0178168 -0.027415931 -343.83731 0 526665 -343.83731 -343.83731 0.0023251001 0.0013980125 -0.0044342061 0.010011494 -343.83731 0 Loop time of 3.06176 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 = -343.836360684 -343.837311395 -343.837311395 Force two-norm initial, final = 0.563132 1.98451e-05 Force max component initial, final = 0.504839 1.23058e-05 Final line search alpha, max atom move = 1 1.23058e-05 Iterations, force evaluations = 861 1722 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.8002 | 2.8002 | 2.8002 | 0.0 | 91.46 Neigh | 0.049935 | 0.049935 | 0.049935 | 0.0 | 1.63 Comm | 0.054048 | 0.054048 | 0.054048 | 0.0 | 1.77 Output | 0.00023317 | 0.00023317 | 0.00023317 | 0.0 | 0.01 Modify | 0.0016499 | 0.0016499 | 0.0016499 | 0.0 | 0.05 Other | | 0.1557 | | | 5.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5716 ave 5716 max 5716 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35758 ave 35758 max 35758 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35758 Ave neighs/atom = 308.259 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 : 526665 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 526665 -343.91223 -343.91223 -130.93119 230.90654 -59.834304 -563.86581 -343.91223 0 526700 -343.91393 -343.91393 -7.5519392 -5.8633521 1.7173022 -18.509768 -343.91393 0 526800 -343.91407 -343.91407 1.0569774 1.4030419 1.4399542 0.32793612 -343.91407 0 526900 -343.91407 -343.91407 -0.27308146 0.087314043 -0.23863719 -0.66792123 -343.91407 0 527000 -343.91407 -343.91407 -0.48174707 -0.46783635 -0.42428315 -0.55312172 -343.91407 0 527100 -343.91407 -343.91407 -0.038691244 -0.03574734 -0.054584502 -0.025741889 -343.91407 0 527121 -343.91407 -343.91407 0.0014251803 0.0055054681 0.000180045 -0.0014099722 -343.91407 0 Loop time of 1.67746 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 = -343.912233866 -343.914070832 -343.914070832 Force two-norm initial, final = 0.776351 7.68059e-06 Force max component initial, final = 0.692973 6.76404e-06 Final line search alpha, max atom move = 1 6.76404e-06 Iterations, force evaluations = 456 912 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4846 | 1.4846 | 1.4846 | 0.0 | 88.50 Neigh | 0.077118 | 0.077118 | 0.077118 | 0.0 | 4.60 Comm | 0.032027 | 0.032027 | 0.032027 | 0.0 | 1.91 Output | 0.00014496 | 0.00014496 | 0.00014496 | 0.0 | 0.01 Modify | 0.00084829 | 0.00084829 | 0.00084829 | 0.0 | 0.05 Other | | 0.08269 | | | 4.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5708 ave 5708 max 5708 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35735 ave 35735 max 35735 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35735 Ave neighs/atom = 308.06 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 : 527121 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 527121 -344.00768 -344.00768 -158.32829 285.28582 -64.848566 -695.42212 -344.00768 0 527200 -344.01048 -344.01048 -25.122965 -39.187948 4.8799966 -41.060942 -344.01048 0 527300 -344.01052 -344.01052 0.24549899 -0.72076963 0.4862583 0.97100829 -344.01052 0 527400 -344.01052 -344.01052 0.73522323 0.97270102 0.87174768 0.36122098 -344.01052 0 527500 -344.01052 -344.01052 -0.15403522 0.082159139 -0.36323902 -0.18102577 -344.01052 0 527600 -344.01052 -344.01052 -0.029116314 0.068456891 0.0049392793 -0.16074511 -344.01052 0 527700 -344.01052 -344.01052 -0.0050919804 -0.018783076 -0.0067246602 0.010231795 -344.01052 0 527750 -344.01052 -344.01052 -0.0044049169 -0.0017246962 -0.0028578318 -0.0086322227 -344.01052 0 Loop time of 2.36206 on 1 procs for 629 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -344.007684285 -344.010520468 -344.010520468 Force two-norm initial, final = 0.957071 1.38424e-05 Force max component initial, final = 0.854501 1.06077e-05 Final line search alpha, max atom move = 1 1.06077e-05 Iterations, force evaluations = 629 1258 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.045 | 2.045 | 2.045 | 0.0 | 86.57 Neigh | 0.15411 | 0.15411 | 0.15411 | 0.0 | 6.52 Comm | 0.04724 | 0.04724 | 0.04724 | 0.0 | 2.00 Output | 0.00019097 | 0.00019097 | 0.00019097 | 0.0 | 0.01 Modify | 0.0011928 | 0.0011928 | 0.0011928 | 0.0 | 0.05 Other | | 0.1144 | | | 4.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5708 ave 5708 max 5708 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35751 ave 35751 max 35751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35751 Ave neighs/atom = 308.198 Neighbor list builds = 136 Dangerous builds = 84 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 527750 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 527750 -344.1195 -344.1195 -179.42252 336.06331 -73.072213 -801.25865 -344.1195 0 527800 -344.12314 -344.12314 8.8298427 -5.5846098 32.616292 -0.54215449 -344.12314 0 527900 -344.12334 -344.12334 0.25714481 1.2684636 -3.4834332 2.9864041 -344.12334 0 528000 -344.12334 -344.12334 1.4021839 2.6039617 2.4707785 -0.86818864 -344.12334 0 528100 -344.12334 -344.12334 0.13271211 0.22932213 0.23050419 -0.061689989 -344.12334 0 528200 -344.12334 -344.12334 -0.026712273 -0.078033448 -0.053314277 0.051210906 -344.12334 0 528300 -344.12334 -344.12334 -0.025440562 0.0047880084 -0.007606405 -0.073503288 -344.12334 0 528400 -344.12334 -344.12334 0.019149084 0.023906834 0.033346155 0.00019426239 -344.12334 0 528500 -344.12334 -344.12334 0.0007770064 -0.0050504117 0.0015724095 0.0058090214 -344.12334 0 528600 -344.12334 -344.12334 6.1655115e-07 2.6229711e-07 9.2395198e-07 6.6340437e-07 -344.12334 0 528663 -344.12334 -344.12334 2.286146e-09 1.0429081e-08 -1.272063e-08 9.1499867e-09 -344.12334 0 Loop time of 3.294 on 1 procs for 913 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -344.119499891 -344.123344696 -344.123344696 Force two-norm initial, final = 1.10607 4.54678e-11 Force max component initial, final = 0.984345 1.56252e-11 Final line search alpha, max atom move = 1 1.56252e-11 Iterations, force evaluations = 913 1826 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.968 | 2.968 | 2.968 | 0.0 | 90.10 Neigh | 0.098149 | 0.098149 | 0.098149 | 0.0 | 2.98 Comm | 0.060425 | 0.060425 | 0.060425 | 0.0 | 1.83 Output | 0.00027013 | 0.00027013 | 0.00027013 | 0.0 | 0.01 Modify | 0.0017192 | 0.0017192 | 0.0017192 | 0.0 | 0.05 Other | | 0.1655 | | | 5.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5716 ave 5716 max 5716 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35770 ave 35770 max 35770 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35770 Ave neighs/atom = 308.362 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 : 528663 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 528663 -344.24298 -344.24298 -208.86362 336.4768 -83.277788 -879.78988 -344.24298 0 528700 -344.24734 -344.24734 -7.4591091 25.752254 -18.169461 -29.960121 -344.24734 0 528800 -344.24767 -344.24767 -5.3931081 -13.741413 -6.3654415 3.9275298 -344.24767 0 528900 -344.24767 -344.24767 1.1465889 1.7403095 1.8515214 -0.15206409 -344.24767 0 529000 -344.24767 -344.24767 -0.19072999 -0.41662089 -0.31733084 0.16176176 -344.24767 0 529100 -344.24767 -344.24767 -0.021250595 -0.0099081588 0.01399267 -0.067836294 -344.24767 0 529200 -344.24767 -344.24767 0.010474002 0.056302151 0.020772386 -0.045652531 -344.24767 0 529300 -344.24767 -344.24767 0.03735993 0.10730977 0.035730079 -0.030960056 -344.24767 0 529400 -344.24767 -344.24767 -0.0021277096 -0.0045332755 0.00051539932 -0.0023652527 -344.24767 0 529500 -344.24767 -344.24767 2.8265715e-07 6.2702494e-08 3.8425337e-07 4.0101559e-07 -344.24767 0 529600 -344.24767 -344.24767 6.9942717e-09 1.4918342e-08 1.3368009e-08 -7.3035351e-09 -344.24767 0 529698 -344.24767 -344.24767 1.9857421e-09 8.4060093e-09 -8.0905001e-09 5.6417173e-09 -344.24767 0 Loop time of 3.7356 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 = -344.242981691 -344.247674721 -344.247674721 Force two-norm initial, final = 1.2002 1.75989e-11 Force max component initial, final = 1.08057 1.03194e-11 Final line search alpha, max atom move = 1 1.03194e-11 Iterations, force evaluations = 1035 2070 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.3652 | 3.3652 | 3.3652 | 0.0 | 90.08 Neigh | 0.11232 | 0.11232 | 0.11232 | 0.0 | 3.01 Comm | 0.068476 | 0.068476 | 0.068476 | 0.0 | 1.83 Output | 0.00029683 | 0.00029683 | 0.00029683 | 0.0 | 0.01 Modify | 0.0019498 | 0.0019498 | 0.0019498 | 0.0 | 0.05 Other | | 0.1874 | | | 5.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5716 ave 5716 max 5716 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35786 ave 35786 max 35786 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35786 Ave neighs/atom = 308.5 Neighbor list builds = 99 Dangerous builds = 60 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 529698 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 529698 -344.37181 -344.37181 -212.37728 347.19598 -83.076995 -901.25081 -344.37181 0 529700 -344.37221 -344.37221 -151.09816 -261.28817 -185.59427 -6.4120464 -344.37221 0 529800 -344.37679 -344.37679 -15.540843 -48.914474 -38.509731 40.801676 -344.37679 0 529900 -344.37685 -344.37685 -0.82866095 -1.6290948 0.4925837 -1.3494717 -344.37685 0 530000 -344.37685 -344.37685 0.13685538 -0.27088935 0.95912635 -0.27767085 -344.37685 0 530100 -344.37685 -344.37685 -0.022106584 -0.018593779 0.052698246 -0.10042422 -344.37685 0 530200 -344.37685 -344.37685 -0.015294866 -0.10169273 0.048340595 0.0074675384 -344.37685 0 530300 -344.37685 -344.37685 -0.0058712474 -0.042986505 0.020763996 0.0046087662 -344.37685 0 530400 -344.37685 -344.37685 -0.020696658 -0.017088167 -0.030450459 -0.014551348 -344.37685 0 530474 -344.37685 -344.37685 -0.0019325229 0.00028373258 -0.0039618499 -0.0021194515 -344.37685 0 Loop time of 2.82464 on 1 procs for 776 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -344.371807552 -344.376850675 -344.376850675 Force two-norm initial, final = 1.23069 5.53848e-06 Force max component initial, final = 1.10664 4.86403e-06 Final line search alpha, max atom move = 1 4.86403e-06 Iterations, force evaluations = 776 1552 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5235 | 2.5235 | 2.5235 | 0.0 | 89.34 Neigh | 0.10632 | 0.10632 | 0.10632 | 0.0 | 3.76 Comm | 0.052784 | 0.052784 | 0.052784 | 0.0 | 1.87 Output | 0.00023055 | 0.00023055 | 0.00023055 | 0.0 | 0.01 Modify | 0.0014493 | 0.0014493 | 0.0014493 | 0.0 | 0.05 Other | | 0.1403 | | | 4.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5716 ave 5716 max 5716 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35822 ave 35822 max 35822 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35822 Ave neighs/atom = 308.81 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 : 530474 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 530474 -344.49766 -344.49766 -209.13676 323.09041 -79.179485 -871.32121 -344.49766 0 530500 -344.50203 -344.50203 -13.093463 21.741524 -20.643101 -40.378811 -344.50203 0 530600 -344.50244 -344.50244 -9.7046775 -16.057179 0.046582083 -13.103435 -344.50244 0 530700 -344.50245 -344.50245 -2.1068863 -4.1563408 -3.0347572 0.87043908 -344.50245 0 530800 -344.50245 -344.50245 -0.36878705 0.2978326 -0.03654369 -1.3676501 -344.50245 0 530900 -344.50245 -344.50245 0.10005415 0.090980476 0.1074769 0.10170507 -344.50245 0 531000 -344.50245 -344.50245 0.009421191 -0.082205252 -0.037817234 0.14828606 -344.50245 0 531100 -344.50245 -344.50245 -0.0014694351 -0.0021491032 -0.0013886724 -0.00087052972 -344.50245 0 531200 -344.50245 -344.50245 3.9067722e-08 1.2506865e-05 -1.3389024e-05 9.9936258e-07 -344.50245 0 531267 -344.50245 -344.50245 3.3400166e-10 -4.9341143e-10 -3.5331635e-09 5.0285799e-09 -344.50245 0 Loop time of 2.8737 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 = -344.497659477 -344.502454671 -344.502454671 Force two-norm initial, final = 1.1845 9.69403e-12 Force max component initial, final = 1.06962 6.17389e-12 Final line search alpha, max atom move = 1 6.17389e-12 Iterations, force evaluations = 793 1586 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5807 | 2.5807 | 2.5807 | 0.0 | 89.80 Neigh | 0.095054 | 0.095054 | 0.095054 | 0.0 | 3.31 Comm | 0.052959 | 0.052959 | 0.052959 | 0.0 | 1.84 Output | 0.00025392 | 0.00025392 | 0.00025392 | 0.0 | 0.01 Modify | 0.0014696 | 0.0014696 | 0.0014696 | 0.0 | 0.05 Other | | 0.1433 | | | 4.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5708 ave 5708 max 5708 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35838 ave 35838 max 35838 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35838 Ave neighs/atom = 308.948 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 : 531267 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 531267 -344.61052 -344.61052 -169.04562 288.89118 -51.754412 -744.27363 -344.61052 0 531300 -344.61399 -344.61399 -30.951674 -4.8842242 -34.559473 -53.411326 -344.61399 0 531400 -344.61423 -344.61423 1.4817517 7.3765497 -4.8834281 1.9521335 -344.61423 0 531500 -344.61424 -344.61424 0.4719931 -0.31994036 -0.57764423 2.3135639 -344.61424 0 531600 -344.61424 -344.61424 -1.3779082 -1.3946893 -1.3465791 -1.3924562 -344.61424 0 531700 -344.61424 -344.61424 -1.1314024 -1.4481885 -0.67780891 -1.2682098 -344.61424 0 531800 -344.61424 -344.61424 0.16704303 0.13717915 0.18570462 0.17824531 -344.61424 0 531900 -344.61424 -344.61424 0.023938562 0.022119612 0.012007094 0.037688981 -344.61424 0 532000 -344.61424 -344.61424 -0.0031728847 -0.018514878 -0.017734743 0.026730967 -344.61424 0 532100 -344.61424 -344.61424 -3.2683104e-05 0.00026776718 -6.8869408e-05 -0.00029694709 -344.61424 0 532187 -344.61424 -344.61424 6.1344805e-07 -1.2219801e-05 1.3934133e-05 1.2601191e-07 -344.61424 0 Loop time of 3.31764 on 1 procs for 920 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -344.610516837 -344.614241421 -344.614241421 Force two-norm initial, final = 1.01812 2.28426e-08 Force max component initial, final = 0.913427 1.70991e-08 Final line search alpha, max atom move = 1 1.70991e-08 Iterations, force evaluations = 920 1840 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.9957 | 2.9957 | 2.9957 | 0.0 | 90.30 Neigh | 0.093278 | 0.093278 | 0.093278 | 0.0 | 2.81 Comm | 0.060431 | 0.060431 | 0.060431 | 0.0 | 1.82 Output | 0.00026321 | 0.00026321 | 0.00026321 | 0.0 | 0.01 Modify | 0.0017343 | 0.0017343 | 0.0017343 | 0.0 | 0.05 Other | | 0.1662 | | | 5.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5716 ave 5716 max 5716 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35846 ave 35846 max 35846 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35846 Ave neighs/atom = 309.017 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 : 532187 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 532187 -344.69923 -344.69923 -140.37837 200.86879 -29.872542 -592.13137 -344.69923 0 532200 -344.70109 -344.70109 39.331004 58.734621 21.808134 37.450257 -344.70109 0 532300 -344.70152 -344.70152 3.8036305 4.5349855 7.3558823 -0.47997619 -344.70152 0 532400 -344.70154 -344.70154 0.37132805 0.26044794 0.14017363 0.7133626 -344.70154 0 532500 -344.70154 -344.70154 -2.597255 -2.7084552 -1.4063476 -3.6769621 -344.70154 0 532600 -344.70154 -344.70154 0.013393384 -0.054069315 0.15443856 -0.060189089 -344.70154 0 532700 -344.70155 -344.70155 0.022586892 0.016489083 0.067716498 -0.016444905 -344.70155 0 532800 -344.70155 -344.70155 0.00061761374 -0.0085883004 -0.0028392089 0.013280351 -344.70155 0 532900 -344.70155 -344.70155 0.00026410941 0.00024602803 0.00025351 0.0002927902 -344.70155 0 533000 -344.70155 -344.70155 -2.4098429e-09 8.6862395e-09 2.5520689e-08 -4.1436457e-08 -344.70155 0 533100 -344.70155 -344.70155 -1.4697026e-08 -3.3971851e-08 -3.1429747e-08 2.1310521e-08 -344.70155 0 533111 -344.70155 -344.70155 1.593225e-09 2.1292086e-09 4.9172208e-09 -2.2667544e-09 -344.70155 0 Loop time of 3.3707 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 = -344.699226845 -344.701545004 -344.701545004 Force two-norm initial, final = 0.796872 1.39695e-11 Force max component initial, final = 0.726557 6.03297e-12 Final line search alpha, max atom move = 1 6.03297e-12 Iterations, force evaluations = 924 1848 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.0088 | 3.0088 | 3.0088 | 0.0 | 89.26 Neigh | 0.12919 | 0.12919 | 0.12919 | 0.0 | 3.83 Comm | 0.063075 | 0.063075 | 0.063075 | 0.0 | 1.87 Output | 0.00033498 | 0.00033498 | 0.00033498 | 0.0 | 0.01 Modify | 0.001744 | 0.001744 | 0.001744 | 0.0 | 0.05 Other | | 0.1676 | | | 4.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5716 ave 5716 max 5716 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35846 ave 35846 max 35846 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35846 Ave neighs/atom = 309.017 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 : 533111 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 533111 -344.75389 -344.75389 -79.76634 106.40669 2.3113069 -348.01701 -344.75389 0 533200 -344.75474 -344.75474 2.1902877 0.9378743 6.0268673 -0.39387845 -344.75474 0 533300 -344.75475 -344.75475 -0.81799816 -0.3838753 -0.79391334 -1.2762059 -344.75475 0 533400 -344.75475 -344.75475 0.35899626 0.80597353 0.14162001 0.12939526 -344.75475 0 533500 -344.75475 -344.75475 -0.00040186559 -0.020895131 0.01064072 0.0090488138 -344.75475 0 533600 -344.75475 -344.75475 0.00052092154 -0.0029962795 -0.0039742928 0.0085333369 -344.75475 0 533700 -344.75475 -344.75475 -4.2051877e-06 -4.5655445e-06 -4.0797239e-06 -3.9702946e-06 -344.75475 0 533736 -344.75475 -344.75475 8.721767e-07 -8.5011029e-06 1.2455878e-05 -1.3382449e-06 -344.75475 0 Loop time of 2.25079 on 1 procs for 625 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -344.753890776 -344.754753243 -344.754753243 Force two-norm initial, final = 0.465441 1.86576e-08 Force max component initial, final = 0.426957 1.52803e-08 Final line search alpha, max atom move = 1 1.52803e-08 Iterations, force evaluations = 625 1250 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0366 | 2.0366 | 2.0366 | 0.0 | 90.48 Neigh | 0.058933 | 0.058933 | 0.058933 | 0.0 | 2.62 Comm | 0.040711 | 0.040711 | 0.040711 | 0.0 | 1.81 Output | 0.00019097 | 0.00019097 | 0.00019097 | 0.0 | 0.01 Modify | 0.0011883 | 0.0011883 | 0.0011883 | 0.0 | 0.05 Other | | 0.1132 | | | 5.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5716 ave 5716 max 5716 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35846 ave 35846 max 35846 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35846 Ave neighs/atom = 309.017 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 : 533736 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 533736 -344.76766 -344.76766 -21.608131 -9.548306 32.75334 -88.029425 -344.76766 0 533800 -344.76775 -344.76775 -2.8161569 -2.4037787 -7.705949 1.6612569 -344.76775 0 533900 -344.76775 -344.76775 1.4171902 3.4694711 2.78199 -1.9998907 -344.76775 0 534000 -344.76775 -344.76775 0.08691527 0.53137633 -0.037835778 -0.23279475 -344.76775 0 534100 -344.76775 -344.76775 0.077928619 0.0020791038 0.028164191 0.20354256 -344.76775 0 534200 -344.76775 -344.76775 -0.0055001767 -0.00065900374 0.037656014 -0.05349754 -344.76775 0 534263 -344.76775 -344.76775 0.017415827 0.012777032 0.034576794 0.0048936536 -344.76775 0 Loop time of 1.91549 on 1 procs for 527 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -344.767660294 -344.767753036 -344.767753036 Force two-norm initial, final = 0.123544 5.02776e-05 Force max component initial, final = 0.107988 4.24144e-05 Final line search alpha, max atom move = 1 4.24144e-05 Iterations, force evaluations = 527 1054 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7176 | 1.7176 | 1.7176 | 0.0 | 89.67 Neigh | 0.065761 | 0.065761 | 0.065761 | 0.0 | 3.43 Comm | 0.035498 | 0.035498 | 0.035498 | 0.0 | 1.85 Output | 0.00014806 | 0.00014806 | 0.00014806 | 0.0 | 0.01 Modify | 0.0009973 | 0.0009973 | 0.0009973 | 0.0 | 0.05 Other | | 0.09545 | | | 4.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5716 ave 5716 max 5716 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35850 ave 35850 max 35850 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35850 Ave neighs/atom = 309.052 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 : 534263 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 534263 -344.73914 -344.73914 41.987865 -135.0791 68.187672 192.85502 -344.73914 0 534300 -344.73942 -344.73942 5.98613 4.5576834 3.0075946 10.393112 -344.73942 0 534400 -344.73943 -344.73943 0.56886718 -0.21628875 -0.75087926 2.6737696 -344.73943 0 534500 -344.73943 -344.73943 0.090882605 -0.40998314 -0.52969341 1.2123244 -344.73943 0 534600 -344.73943 -344.73943 0.57005723 0.49336585 0.47707801 0.73972783 -344.73943 0 534700 -344.73944 -344.73944 0.7205014 0.63486226 0.69032866 0.83631327 -344.73944 0 534800 -344.73944 -344.73944 0.0074562113 0.0114063 0.0098881505 0.0010741835 -344.73944 0 534835 -344.73944 -344.73944 0.019862337 0.024799421 0.01684356 0.017944031 -344.73944 0 Loop time of 2.06236 on 1 procs for 572 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -344.739144987 -344.739435086 -344.739435086 Force two-norm initial, final = 0.310096 4.29476e-05 Force max component initial, final = 0.236574 3.0426e-05 Final line search alpha, max atom move = 1 3.0426e-05 Iterations, force evaluations = 572 1144 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8654 | 1.8654 | 1.8654 | 0.0 | 90.45 Neigh | 0.054488 | 0.054488 | 0.054488 | 0.0 | 2.64 Comm | 0.037467 | 0.037467 | 0.037467 | 0.0 | 1.82 Output | 0.00017285 | 0.00017285 | 0.00017285 | 0.0 | 0.01 Modify | 0.0010619 | 0.0010619 | 0.0010619 | 0.0 | 0.05 Other | | 0.1037 | | | 5.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5724 ave 5724 max 5724 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35858 ave 35858 max 35858 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35858 Ave neighs/atom = 309.121 Neighbor list builds = 48 Dangerous builds = 26 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 534835 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 534835 -344.67311 -344.67311 110.14908 -235.41867 99.777441 466.08847 -344.67311 0 534900 -344.67447 -344.67447 -7.7273857 -10.17427 -4.2494997 -8.7583876 -344.67447 0 535000 -344.67449 -344.67449 -0.76015935 -3.5220726 -1.7103984 2.9519929 -344.67449 0 535100 -344.67449 -344.67449 -0.58640049 0.1786216 -0.34279551 -1.5950276 -344.67449 0 535200 -344.67449 -344.67449 0.26879791 -1.1248984 0.49894789 1.4323443 -344.67449 0 535300 -344.67449 -344.67449 -0.075643398 -0.35430211 -0.08971502 0.21708694 -344.67449 0 535366 -344.67449 -344.67449 0.0015042927 0.013561257 0.0029159853 -0.011964364 -344.67449 0 Loop time of 1.96957 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 = -344.673107005 -344.674491062 -344.674491062 Force two-norm initial, final = 0.673006 2.84427e-05 Force max component initial, final = 0.571774 1.66414e-05 Final line search alpha, max atom move = 1 1.66414e-05 Iterations, force evaluations = 531 1062 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7309 | 1.7309 | 1.7309 | 0.0 | 87.88 Neigh | 0.10258 | 0.10258 | 0.10258 | 0.0 | 5.21 Comm | 0.038264 | 0.038264 | 0.038264 | 0.0 | 1.94 Output | 0.00014472 | 0.00014472 | 0.00014472 | 0.0 | 0.01 Modify | 0.0010045 | 0.0010045 | 0.0010045 | 0.0 | 0.05 Other | | 0.09669 | | | 4.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5724 ave 5724 max 5724 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35858 ave 35858 max 35858 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35858 Ave neighs/atom = 309.121 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 : 535366 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 535366 -344.57887 -344.57887 162.99706 -310.91504 132.3401 667.56613 -344.57887 0 535400 -344.58138 -344.58138 -30.32062 -125.61036 22.438914 12.20959 -344.58138 0 535500 -344.58163 -344.58163 1.1377614 1.5727685 0.63416837 1.2063474 -344.58163 0 535600 -344.58164 -344.58164 0.4072801 0.24831332 0.2636168 0.70991019 -344.58164 0 535700 -344.58164 -344.58164 0.35639033 1.6642694 0.4186659 -1.0137643 -344.58164 0 535800 -344.58164 -344.58164 -0.020017732 0.0051206921 -0.099300109 0.03412622 -344.58164 0 535900 -344.58164 -344.58164 -0.012705109 -0.015083349 0.017061833 -0.040093813 -344.58164 0 536000 -344.58164 -344.58164 0.057639218 0.055810605 0.046832565 0.070274484 -344.58164 0 536100 -344.58164 -344.58164 0.0031037634 0.0052193099 0.0023633148 0.0017286654 -344.58164 0 536200 -344.58164 -344.58164 6.128194e-06 4.2253499e-05 -5.1732237e-05 2.786332e-05 -344.58164 0 536300 -344.58164 -344.58164 9.1311778e-08 6.5034623e-08 9.7911249e-08 1.1098946e-07 -344.58164 0 536400 -344.58164 -344.58164 2.0224058e-09 -2.5652122e-08 2.6652497e-08 5.0668426e-09 -344.58164 0 536472 -344.58164 -344.58164 1.766045e-09 7.7270233e-09 -1.2450294e-09 -1.183859e-09 -344.58164 0 Loop time of 4.40196 on 1 procs for 1106 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -344.578869416 -344.581637485 -344.581637485 Force two-norm initial, final = 0.948454 1.10331e-11 Force max component initial, final = 0.819031 9.48423e-12 Final line search alpha, max atom move = 1 9.48423e-12 Iterations, force evaluations = 1106 2212 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.007 | 4.007 | 4.007 | 0.0 | 91.03 Neigh | 0.095541 | 0.095541 | 0.095541 | 0.0 | 2.17 Comm | 0.071757 | 0.071757 | 0.071757 | 0.0 | 1.63 Output | 0.00033784 | 0.00033784 | 0.00033784 | 0.0 | 0.01 Modify | 0.0021281 | 0.0021281 | 0.0021281 | 0.0 | 0.05 Other | | 0.2252 | | | 5.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5724 ave 5724 max 5724 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35862 ave 35862 max 35862 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35862 Ave neighs/atom = 309.155 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 : 536472 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 536472 -344.46764 -344.46764 196.53676 -365.52386 144.12334 811.01079 -344.46764 0 536500 -344.47115 -344.47115 14.594856 4.2057202 -8.4100396 47.988887 -344.47115 0 536600 -344.47154 -344.47154 -0.18870903 -0.71533672 -0.93279798 1.0820076 -344.47154 0 536700 -344.47154 -344.47154 -0.62727804 -0.44905057 -0.39696884 -1.0358147 -344.47154 0 536800 -344.47154 -344.47154 1.2379609 1.7926466 0.75595389 1.1652822 -344.47154 0 536893 -344.47154 -344.47154 0.032700977 0.042295037 -0.055583039 0.11139093 -344.47154 0 Loop time of 2.18148 on 1 procs for 421 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -344.467640073 -344.471540434 -344.471540434 Force two-norm initial, final = 1.14198 0.0001695 Force max component initial, final = 0.995197 0.00013667 Final line search alpha, max atom move = 1 0.00013667 Iterations, force evaluations = 421 842 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9374 | 1.9374 | 1.9374 | 0.0 | 88.81 Neigh | 0.087517 | 0.087517 | 0.087517 | 0.0 | 4.01 Comm | 0.038054 | 0.038054 | 0.038054 | 0.0 | 1.74 Output | 0.00012708 | 0.00012708 | 0.00012708 | 0.0 | 0.01 Modify | 0.00081301 | 0.00081301 | 0.00081301 | 0.0 | 0.04 Other | | 0.1176 | | | 5.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5724 ave 5724 max 5724 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35850 ave 35850 max 35850 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35850 Ave neighs/atom = 309.052 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 : 536893 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 536893 -344.35015 -344.35015 193.44358 -402.28204 136.57794 846.03485 -344.35015 0 536900 -344.35302 -344.35302 -60.07789 -13.507264 2.0906528 -168.81706 -344.35302 0 537000 -344.35443 -344.35443 2.4260172 -3.4706455 3.9613455 6.7873515 -344.35443 0 537100 -344.35445 -344.35445 -0.9658337 -1.7403108 -1.3627889 0.20559854 -344.35445 0 537200 -344.35445 -344.35445 1.1746521 0.30258491 0.36416091 2.8572106 -344.35445 0 537300 -344.35445 -344.35445 0.75628434 0.73567261 1.0722491 0.4609313 -344.35445 0 537400 -344.35445 -344.35445 -0.0046970939 -0.030155644 -0.048025471 0.064089833 -344.35445 0 537500 -344.35445 -344.35445 -0.0070304633 -0.0065288729 0.0024183412 -0.016980858 -344.35445 0 537600 -344.35445 -344.35445 -5.2626225e-05 -0.00034122341 -0.00032358278 0.00050692751 -344.35445 0 537642 -344.35445 -344.35445 -1.111578e-05 9.5683507e-05 -0.00014273912 1.3708274e-05 -344.35445 0 Loop time of 5.47162 on 1 procs for 749 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -344.350153766 -344.354448971 -344.354448971 Force two-norm initial, final = 1.20075 2.23521e-07 Force max component initial, final = 1.0384 1.75209e-07 Final line search alpha, max atom move = 1 1.75209e-07 Iterations, force evaluations = 749 1498 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.848 | 4.848 | 4.848 | 0.0 | 88.60 Neigh | 0.16215 | 0.16215 | 0.16215 | 0.0 | 2.96 Comm | 0.12223 | 0.12223 | 0.12223 | 0.0 | 2.23 Output | 0.00027299 | 0.00027299 | 0.00027299 | 0.0 | 0.00 Modify | 0.0015221 | 0.0015221 | 0.0015221 | 0.0 | 0.03 Other | | 0.3374 | | | 6.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5724 ave 5724 max 5724 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35850 ave 35850 max 35850 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35850 Ave neighs/atom = 309.052 Neighbor list builds = 106 Dangerous builds = 62 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 537642 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 537642 -344.23522 -344.23522 200.42541 -382.59973 130.43104 853.44493 -344.23522 0 537700 -344.23926 -344.23926 6.1996261 -8.9256027 22.852888 4.6715929 -344.23926 0 537800 -344.2394 -344.2394 1.1909118 0.63358055 2.0090743 0.93008038 -344.2394 0 537900 -344.2394 -344.2394 -1.7897684 0.084646272 -1.3472198 -4.1067315 -344.2394 0 538000 -344.2394 -344.2394 1.3219908 1.8357534 1.9109092 0.21930972 -344.2394 0 538100 -344.2394 -344.2394 -0.038934711 -0.17278839 0.49769962 -0.44171536 -344.2394 0 538200 -344.2394 -344.2394 0.062023508 0.054791584 0.068167679 0.06311126 -344.2394 0 538300 -344.2394 -344.2394 0.086428795 0.11353843 -0.061092043 0.20684 -344.2394 0 538400 -344.2394 -344.2394 -0.034439963 -0.066507329 -0.040368926 0.0035563666 -344.2394 0 538500 -344.2394 -344.2394 -0.047204833 -0.017342856 -0.012428571 -0.11184307 -344.2394 0 538600 -344.2394 -344.2394 -0.012699358 -0.042999639 0.0078270424 -0.002925477 -344.2394 0 538700 -344.2394 -344.2394 -0.0043232459 -0.066395641 0.076381482 -0.022955578 -344.2394 0 538800 -344.2394 -344.2394 -7.4579421e-05 -2.101534e-05 -1.8678368e-05 -0.00018404455 -344.2394 0 538877 -344.2394 -344.2394 1.6848538e-06 1.6911774e-06 1.6590438e-06 1.70434e-06 -344.2394 0 Loop time of 24.755 on 1 procs for 1235 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -344.235215936 -344.239403903 -344.239403903 Force two-norm initial, final = 1.19721 5.55267e-09 Force max component initial, final = 1.04772 2.09205e-09 Final line search alpha, max atom move = 1 2.09205e-09 Iterations, force evaluations = 1235 2470 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.937 | 22.937 | 22.937 | 0.0 | 92.65 Neigh | 0.26086 | 0.26086 | 0.26086 | 0.0 | 1.05 Comm | 0.42238 | 0.42238 | 0.42238 | 0.0 | 1.71 Output | 0.00047398 | 0.00047398 | 0.00047398 | 0.0 | 0.00 Modify | 0.0026553 | 0.0026553 | 0.0026553 | 0.0 | 0.01 Other | | 1.132 | | | 4.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5716 ave 5716 max 5716 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35810 ave 35810 max 35810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35810 Ave neighs/atom = 308.707 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 : 538877 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 538877 -344.1302 -344.1302 178.92934 -361.49877 118.43398 779.85283 -344.1302 0 538900 -344.13333 -344.13333 115.28144 110.05035 108.42474 127.36924 -344.13333 0 539000 -344.1337 -344.1337 0.63835157 -2.4734116 -0.24444169 4.632908 -344.1337 0 539100 -344.13371 -344.13371 -0.72783843 -0.67454124 -0.2812077 -1.2277664 -344.13371 0 539200 -344.13371 -344.13371 -0.19651234 0.34780775 0.12215192 -1.0594967 -344.13371 0 539300 -344.13371 -344.13371 -0.032896476 -0.045551017 -0.40048622 0.3473478 -344.13371 0 539400 -344.13371 -344.13371 0.14057845 0.060601561 0.47083078 -0.10969698 -344.13371 0 539500 -344.13371 -344.13371 0.07757189 0.053982053 0.15850444 0.020229181 -344.13371 0 539600 -344.13371 -344.13371 -0.0030918653 0.018567504 -0.021922405 -0.0059206956 -344.13371 0 539700 -344.13371 -344.13371 0.00024344261 -0.00014469819 0.00029299977 0.00058202624 -344.13371 0 539800 -344.13371 -344.13371 -6.5076488e-05 -6.0205072e-05 -8.6162325e-05 -4.8862067e-05 -344.13371 0 539900 -344.13371 -344.13371 2.0387747e-07 3.2608853e-06 -1.8972877e-06 -7.519652e-07 -344.13371 0 539965 -344.13371 -344.13371 -2.9206496e-08 -1.4482708e-08 -4.3227242e-08 -2.990954e-08 -344.13371 0 Loop time of 23.0983 on 1 procs for 1088 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -344.130204277 -344.133707476 -344.133707476 Force two-norm initial, final = 1.10014 9.01969e-11 Force max component initial, final = 0.957595 5.30852e-11 Final line search alpha, max atom move = 1 5.30852e-11 Iterations, force evaluations = 1088 2176 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.739 | 20.739 | 20.739 | 0.0 | 89.78 Neigh | 0.72153 | 0.72153 | 0.72153 | 0.0 | 3.12 Comm | 0.4113 | 0.4113 | 0.4113 | 0.0 | 1.78 Output | 0.00041556 | 0.00041556 | 0.00041556 | 0.0 | 0.00 Modify | 0.0023642 | 0.0023642 | 0.0023642 | 0.0 | 0.01 Other | | 1.224 | | | 5.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5732 ave 5732 max 5732 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35794 ave 35794 max 35794 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35794 Ave neighs/atom = 308.569 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 : 539965 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 539965 -344.04044 -344.04044 157.30109 -304.88233 98.846066 677.93952 -344.04044 0 540000 -344.04286 -344.04286 -4.2256133 -13.25486 -33.528127 34.106147 -344.04286 0 540100 -344.04305 -344.04305 2.0264508 0.67964083 1.4877909 3.9119205 -344.04305 0 540200 -344.04306 -344.04306 -0.57464335 1.463174 -0.16185242 -3.0252516 -344.04306 0 540300 -344.04306 -344.04306 -0.39713142 -0.51535988 -0.11153412 -0.56450026 -344.04306 0 540400 -344.04306 -344.04306 -0.16076882 -0.25720826 -0.28378239 0.058684191 -344.04306 0 540500 -344.04306 -344.04306 -0.2370468 -0.22505413 -0.33838745 -0.14769881 -344.04306 0 540600 -344.04306 -344.04306 0.11633584 0.16256571 0.12056626 0.06587556 -344.04306 0 540700 -344.04306 -344.04306 0.030407454 -0.0026984962 0.012030781 0.081890078 -344.04306 0 540800 -344.04306 -344.04306 -0.013578167 0.0097835416 -0.055547511 0.0050294685 -344.04306 0 540900 -344.04306 -344.04306 -0.027483696 -0.0078177285 -0.047188119 -0.027445239 -344.04306 0 541000 -344.04306 -344.04306 -0.0025222648 0.0044518452 -0.012427776 0.00040913637 -344.04306 0 541100 -344.04306 -344.04306 0.0006926308 -0.0027554156 0.002499042 0.002334266 -344.04306 0 541200 -344.04306 -344.04306 2.4833243e-07 2.398175e-06 -4.4879375e-06 2.8347598e-06 -344.04306 0 541300 -344.04306 -344.04306 2.247082e-08 -5.7964101e-08 -4.3562262e-09 1.2973279e-07 -344.04306 0 541350 -344.04306 -344.04306 3.1080366e-09 4.521829e-09 2.7188134e-09 2.0834674e-09 -344.04306 0 Loop time of 29.0754 on 1 procs for 1385 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -344.040443762 -344.043056791 -344.043056791 Force two-norm initial, final = 0.95075 9.47547e-12 Force max component initial, final = 0.832632 5.55564e-12 Final line search alpha, max atom move = 1 5.55564e-12 Iterations, force evaluations = 1385 2770 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.436 | 26.436 | 26.436 | 0.0 | 90.92 Neigh | 0.68829 | 0.68829 | 0.68829 | 0.0 | 2.37 Comm | 0.40035 | 0.40035 | 0.40035 | 0.0 | 1.38 Output | 0.00054407 | 0.00054407 | 0.00054407 | 0.0 | 0.00 Modify | 0.02336 | 0.02336 | 0.02336 | 0.0 | 0.08 Other | | 1.527 | | | 5.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5724 ave 5724 max 5724 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35770 ave 35770 max 35770 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35770 Ave neighs/atom = 308.362 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 : 541350 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 541350 -343.96946 -343.96946 122.42349 -246.92111 75.115548 539.07604 -343.96946 0 541400 -343.97104 -343.97104 -5.2722404 -4.1026472 -2.036735 -9.6773391 -343.97104 0 541500 -343.9711 -343.9711 0.36160951 0.31723827 0.43281693 0.33477332 -343.9711 0 541600 -343.9711 -343.9711 0.12500831 -1.1497403 -1.2786425 2.8034077 -343.9711 0 541700 -343.9711 -343.9711 0.21274918 0.13940606 0.22700558 0.27183592 -343.9711 0 541800 -343.9711 -343.9711 0.12821128 0.069130803 0.27904305 0.036459974 -343.9711 0 541900 -343.9711 -343.9711 -0.0024480798 0.10370076 -0.01957868 -0.091466324 -343.9711 0 541981 -343.9711 -343.9711 -0.038078963 -0.056877538 -0.063397602 0.0060382516 -343.9711 0 Loop time of 13.6091 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 = -343.969460342 -343.971096225 -343.971096225 Force two-norm initial, final = 0.757591 0.000106049 Force max component initial, final = 0.662212 7.78851e-05 Final line search alpha, max atom move = 1 7.78851e-05 Iterations, force evaluations = 631 1262 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.132 | 12.132 | 12.132 | 0.0 | 89.15 Neigh | 0.45765 | 0.45765 | 0.45765 | 0.0 | 3.36 Comm | 0.281 | 0.281 | 0.281 | 0.0 | 2.06 Output | 0.00023007 | 0.00023007 | 0.00023007 | 0.0 | 0.00 Modify | 0.021738 | 0.021738 | 0.021738 | 0.0 | 0.16 Other | | 0.7162 | | | 5.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5724 ave 5724 max 5724 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35794 ave 35794 max 35794 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35794 Ave neighs/atom = 308.569 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 : 541981 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 541981 -343.91939 -343.91939 100.30209 -165.81682 68.257196 398.46589 -343.91939 0 542000 -343.92014 -343.92014 -19.036943 -9.3966588 -46.830447 -0.88372403 -343.92014 0 542100 -343.92024 -343.92024 0.42406308 3.028483 -15.30035 13.544057 -343.92024 0 542200 -343.92025 -343.92025 0.39256048 -3.1475082 0.56269772 3.7624919 -343.92025 0 542300 -343.92025 -343.92025 -0.0051495089 0.84436649 -0.36561927 -0.49419575 -343.92025 0 542400 -343.92025 -343.92025 0.11338185 0.17169396 0.24566596 -0.077214363 -343.92025 0 542486 -343.92025 -343.92025 -0.030149561 -0.071527814 -0.07213623 0.05321536 -343.92025 0 Loop time of 11.2561 on 1 procs for 505 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.91939079 -343.920249345 -343.920249345 Force two-norm initial, final = 0.553141 0.000146643 Force max component initial, final = 0.489555 8.86329e-05 Final line search alpha, max atom move = 1 8.86329e-05 Iterations, force evaluations = 505 1010 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.7428 | 9.7428 | 9.7428 | 0.0 | 86.56 Neigh | 0.73844 | 0.73844 | 0.73844 | 0.0 | 6.56 Comm | 0.17816 | 0.17816 | 0.17816 | 0.0 | 1.58 Output | 0.00021315 | 0.00021315 | 0.00021315 | 0.0 | 0.00 Modify | 0.0010922 | 0.0010922 | 0.0010922 | 0.0 | 0.01 Other | | 0.5954 | | | 5.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5724 ave 5724 max 5724 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35794 ave 35794 max 35794 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35794 Ave neighs/atom = 308.569 Neighbor list builds = 111 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 : 542486 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 542486 -343.89174 -343.89174 41.224486 -99.918947 21.539776 202.05263 -343.89174 0 542500 -343.89195 -343.89195 -44.753219 -46.52529 -89.51743 1.7830631 -343.89195 0 542600 -343.892 -343.892 -2.9462582 -1.8300715 -5.3400044 -1.6686986 -343.892 0 542700 -343.892 -343.892 -0.30356723 0.88040025 -2.9945782 1.2034763 -343.892 0 542800 -343.892 -343.892 -0.24744289 0.50685099 0.18421271 -1.4333924 -343.892 0 542835 -343.892 -343.892 -0.013731137 -0.0353552 -0.091329659 0.085491448 -343.892 0 Loop time of 7.57212 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 = -343.891744415 -343.891999453 -343.891999453 Force two-norm initial, final = 0.287783 0.000196966 Force max component initial, final = 0.248272 0.000112225 Final line search alpha, max atom move = 1 0.000112225 Iterations, force evaluations = 349 698 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.6614 | 6.6614 | 6.6614 | 0.0 | 87.97 Neigh | 0.33477 | 0.33477 | 0.33477 | 0.0 | 4.42 Comm | 0.16776 | 0.16776 | 0.16776 | 0.0 | 2.22 Output | 0.00015807 | 0.00015807 | 0.00015807 | 0.0 | 0.00 Modify | 0.00075388 | 0.00075388 | 0.00075388 | 0.0 | 0.01 Other | | 0.4073 | | | 5.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5724 ave 5724 max 5724 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35822 ave 35822 max 35822 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35822 Ave neighs/atom = 308.81 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 : 542835 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 542835 -343.88728 -343.88728 8.3806238 -11.56856 5.6506283 31.059803 -343.88728 0 542900 -343.8873 -343.8873 0.030791989 1.2983364 1.7041636 -2.9101241 -343.8873 0 543000 -343.8873 -343.8873 1.4430879 1.7034212 0.56307764 2.0627649 -343.8873 0 543100 -343.8873 -343.8873 -0.99968025 -1.3416839 -0.71042604 -0.94693085 -343.8873 0 543200 -343.8873 -343.8873 -0.030181379 -0.0089625038 -0.014111622 -0.067470012 -343.8873 0 543300 -343.8873 -343.8873 -0.0055763435 -0.0047502472 0.01556993 -0.027548714 -343.8873 0 543313 -343.8873 -343.8873 -0.0066410006 -0.0054891573 0.0024805294 -0.016914374 -343.8873 0 Loop time of 9.86668 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 = -343.887281553 -343.887303473 -343.887303473 Force two-norm initial, final = 0.0464379 2.89269e-05 Force max component initial, final = 0.0381668 2.07846e-05 Final line search alpha, max atom move = 1 2.07846e-05 Iterations, force evaluations = 478 956 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.1362 | 9.1362 | 9.1362 | 0.0 | 92.60 Neigh | 0.04588 | 0.04588 | 0.04588 | 0.0 | 0.47 Comm | 0.14737 | 0.14737 | 0.14737 | 0.0 | 1.49 Output | 0.00019884 | 0.00019884 | 0.00019884 | 0.0 | 0.00 Modify | 0.017382 | 0.017382 | 0.017382 | 0.0 | 0.18 Other | | 0.5196 | | | 5.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5716 ave 5716 max 5716 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35802 ave 35802 max 35802 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35802 Ave neighs/atom = 308.638 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 : 543313 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 543313 -343.90623 -343.90623 -35.126597 62.29886 -17.219601 -150.45905 -343.90623 0 543400 -343.90635 -343.90635 -0.71310489 1.4753851 2.3490525 -5.9637522 -343.90635 0 543500 -343.90635 -343.90635 -0.73976069 -1.5441906 -0.46472651 -0.21036492 -343.90635 0 543600 -343.90635 -343.90635 0.67663904 1.3565687 0.59005081 0.083297624 -343.90635 0 543700 -343.90635 -343.90635 -0.25467594 -0.27354573 -0.20986949 -0.28061259 -343.90635 0 543800 -343.90635 -343.90635 0.059606322 0.092962298 0.093260443 -0.0074037756 -343.90635 0 543900 -343.90635 -343.90635 0.0041756059 0.001789098 0.0082902895 0.0024474302 -343.90635 0 543907 -343.90635 -343.90635 -0.022862849 -0.023931837 -0.029812698 -0.014844013 -343.90635 0 Loop time of 12.6198 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 = -343.906226603 -343.906352602 -343.906352602 Force two-norm initial, final = 0.207436 5.68467e-05 Force max component initial, final = 0.184888 3.66337e-05 Final line search alpha, max atom move = 1 3.66337e-05 Iterations, force evaluations = 594 1188 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.497 | 11.497 | 11.497 | 0.0 | 91.10 Neigh | 0.35675 | 0.35675 | 0.35675 | 0.0 | 2.83 Comm | 0.10075 | 0.10075 | 0.10075 | 0.0 | 0.80 Output | 0.00026202 | 0.00026202 | 0.00026202 | 0.0 | 0.00 Modify | 0.0012784 | 0.0012784 | 0.0012784 | 0.0 | 0.01 Other | | 0.6636 | | | 5.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5716 ave 5716 max 5716 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35794 ave 35794 max 35794 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35794 Ave neighs/atom = 308.569 Neighbor list builds = 48 Dangerous builds = 27 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 543907 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 543907 -343.94805 -343.94805 -68.455238 145.12653 -44.041939 -306.4503 -343.94805 0 544000 -343.9486 -343.9486 8.1610962 15.697718 6.6999173 2.0856537 -343.9486 0 544100 -343.9486 -343.9486 0.16644243 0.68040603 0.22371518 -0.40479394 -343.9486 0 544200 -343.9486 -343.9486 0.50467653 1.1974275 -0.04008573 0.35668779 -343.9486 0 544300 -343.9486 -343.9486 -0.08573048 -0.24874901 0.079178764 -0.087621198 -343.9486 0 544400 -343.9486 -343.9486 0.0376639 0.095270095 -0.015453202 0.033174806 -343.9486 0 544500 -343.9486 -343.9486 0.078439012 0.031188159 0.045194022 0.15893485 -343.9486 0 544600 -343.9486 -343.9486 -0.0053582383 -0.0075108913 -0.0069373757 -0.0016264479 -343.9486 0 544700 -343.9486 -343.9486 2.4647346e-06 -1.6232592e-06 8.7126907e-06 3.0477223e-07 -343.9486 0 544800 -343.9486 -343.9486 -2.2023535e-07 -2.3063451e-07 -1.1202565e-07 -3.180459e-07 -343.9486 0 544900 -343.9486 -343.9486 2.8831672e-08 1.5382842e-08 2.4645718e-08 4.6466455e-08 -343.9486 0 544984 -343.9486 -343.9486 1.9835554e-09 -1.012341e-09 -7.2408699e-11 7.0354159e-09 -343.9486 0 Loop time of 22.6076 on 1 procs for 1077 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.948045795 -343.948600259 -343.948600259 Force two-norm initial, final = 0.433391 8.91106e-12 Force max component initial, final = 0.376559 8.64526e-12 Final line search alpha, max atom move = 1 8.64526e-12 Iterations, force evaluations = 1077 2154 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.626 | 20.626 | 20.626 | 0.0 | 91.23 Neigh | 0.44916 | 0.44916 | 0.44916 | 0.0 | 1.99 Comm | 0.53784 | 0.53784 | 0.53784 | 0.0 | 2.38 Output | 0.00038791 | 0.00038791 | 0.00038791 | 0.0 | 0.00 Modify | 0.0023162 | 0.0023162 | 0.0023162 | 0.0 | 0.01 Other | | 0.9921 | | | 4.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5708 ave 5708 max 5708 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35774 ave 35774 max 35774 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35774 Ave neighs/atom = 308.397 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 : 544984 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 544984 -344.01141 -344.01141 -111.22174 204.00788 -70.596606 -467.07649 -344.01141 0 545000 -344.01251 -344.01251 25.930702 58.49477 4.2164099 15.080927 -344.01251 0 545100 -344.01267 -344.01267 -16.580643 -13.177143 -34.467558 -2.0972289 -344.01267 0 545200 -344.01268 -344.01268 -0.064399335 1.154847 1.0368577 -2.3849027 -344.01268 0 545300 -344.01268 -344.01268 -0.064216293 0.33354772 0.41395106 -0.94014765 -344.01268 0 545400 -344.01268 -344.01268 1.0403159 0.75298307 0.72997824 1.6379865 -344.01268 0 545500 -344.01268 -344.01268 -0.025477195 0.014725977 0.067176098 -0.15833366 -344.01268 0 545600 -344.01268 -344.01268 -0.06100063 0.066686409 0.063507093 -0.31319539 -344.01268 0 545700 -344.01268 -344.01268 0.024540041 0.0047342288 0.047878781 0.021007114 -344.01268 0 545769 -344.01268 -344.01268 -9.1362536e-05 -0.00014005479 0.00010055291 -0.00023458572 -344.01268 0 Loop time of 17.0824 on 1 procs for 785 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -344.011408006 -344.012678038 -344.012678038 Force two-norm initial, final = 0.652085 6.49136e-07 Force max component initial, final = 0.573881 2.88244e-07 Final line search alpha, max atom move = 1 2.88244e-07 Iterations, force evaluations = 785 1570 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.11 | 15.11 | 15.11 | 0.0 | 88.45 Neigh | 0.80598 | 0.80598 | 0.80598 | 0.0 | 4.72 Comm | 0.33465 | 0.33465 | 0.33465 | 0.0 | 1.96 Output | 0.00030828 | 0.00030828 | 0.00030828 | 0.0 | 0.00 Modify | 0.022034 | 0.022034 | 0.022034 | 0.0 | 0.13 Other | | 0.8095 | | | 4.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5716 ave 5716 max 5716 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35779 ave 35779 max 35779 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35779 Ave neighs/atom = 308.44 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 : 545769 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 545769 -344.09428 -344.09428 -140.89724 272.93059 -92.652557 -602.96975 -344.09428 0 545800 -344.09624 -344.09624 27.065642 -49.417973 68.514331 62.100567 -344.09624 0 545900 -344.09642 -344.09642 3.2874178 3.6372349 2.1364004 4.088618 -344.09642 0 546000 -344.09642 -344.09642 -0.5572721 -2.5459886 -2.1725321 3.0467044 -344.09642 0 546100 -344.09642 -344.09642 -0.20559698 -0.13116308 -0.062750756 -0.4228771 -344.09642 0 546200 -344.09642 -344.09642 0.034001827 0.04706336 -0.093339472 0.14828159 -344.09642 0 546300 -344.09642 -344.09642 0.2324877 0.12565722 0.30078049 0.2710254 -344.09642 0 546400 -344.09642 -344.09642 0.032558163 -0.037386082 0.032300683 0.10275989 -344.09642 0 546500 -344.09642 -344.09642 0.0181116 0.028048431 0.022116426 0.0041699432 -344.09642 0 546516 -344.09642 -344.09642 0.037136889 0.032413026 0.048442188 0.030555453 -344.09642 0 Loop time of 10.2779 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 = -344.094275401 -344.096423975 -344.096423975 Force two-norm initial, final = 0.846673 8.13028e-05 Force max component initial, final = 0.740747 5.95054e-05 Final line search alpha, max atom move = 1 5.95054e-05 Iterations, force evaluations = 747 1494 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.9182 | 8.9182 | 8.9182 | 0.0 | 86.77 Neigh | 0.53449 | 0.53449 | 0.53449 | 0.0 | 5.20 Comm | 0.19344 | 0.19344 | 0.19344 | 0.0 | 1.88 Output | 0.020679 | 0.020679 | 0.020679 | 0.0 | 0.20 Modify | 0.0015063 | 0.0015063 | 0.0015063 | 0.0 | 0.01 Other | | 0.6096 | | | 5.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5716 ave 5716 max 5716 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35760 ave 35760 max 35760 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35760 Ave neighs/atom = 308.276 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 : 546516 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 546516 -344.19364 -344.19364 -162.51063 333.26823 -109.44697 -711.35315 -344.19364 0 546600 -344.19666 -344.19666 -2.6029978 -7.0264139 -6.6591151 5.8765356 -344.19666 0 546700 -344.19669 -344.19669 0.9471086 0.5074927 1.0668829 1.2669503 -344.19669 0 546800 -344.19669 -344.19669 -0.42823644 -0.80613915 -0.96678168 0.48821152 -344.19669 0 546900 -344.19669 -344.19669 -0.19574679 0.085731568 -0.11737659 -0.55559534 -344.19669 0 547000 -344.19669 -344.19669 -0.16289714 -0.22403523 -0.22008949 -0.044566696 -344.19669 0 547100 -344.19669 -344.19669 -0.013874213 0.048968276 0.0028414122 -0.093432326 -344.19669 0 547200 -344.19669 -344.19669 -0.048215254 -0.069905725 -0.057360494 -0.017379544 -344.19669 0 547300 -344.19669 -344.19669 0.00024622414 -9.769444e-05 0.024234708 -0.023398341 -344.19669 0 547400 -344.19669 -344.19669 1.5309214e-05 -0.00027755823 0.0003057221 1.7763773e-05 -344.19669 0 547464 -344.19669 -344.19669 -4.04034e-05 -2.5849701e-05 -6.7948486e-05 -2.7412011e-05 -344.19669 0 Loop time of 3.38549 on 1 procs for 948 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -344.193637603 -344.196687881 -344.196687881 Force two-norm initial, final = 1.00457 1.01127e-07 Force max component initial, final = 0.87374 8.3451e-08 Final line search alpha, max atom move = 1 8.3451e-08 Iterations, force evaluations = 948 1896 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.0817 | 3.0817 | 3.0817 | 0.0 | 91.03 Neigh | 0.069507 | 0.069507 | 0.069507 | 0.0 | 2.05 Comm | 0.06054 | 0.06054 | 0.06054 | 0.0 | 1.79 Output | 0.00028658 | 0.00028658 | 0.00028658 | 0.0 | 0.01 Modify | 0.0018506 | 0.0018506 | 0.0018506 | 0.0 | 0.05 Other | | 0.1716 | | | 5.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5716 ave 5716 max 5716 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35787 ave 35787 max 35787 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35787 Ave neighs/atom = 308.509 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 : 547464 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 547464 -344.30494 -344.30494 -182.22357 354.67241 -116.35546 -784.98767 -344.30494 0 547500 -344.30844 -344.30844 -2.3895831 5.103868 -13.691481 1.4188634 -344.30844 0 547600 -344.30872 -344.30872 4.9857033 5.7703749 9.1488295 0.037905566 -344.30872 0 547700 -344.30873 -344.30873 0.67279184 0.62117213 1.2924114 0.104792 -344.30873 0 547800 -344.30873 -344.30873 -0.23878204 -1.6642495 -0.28942883 1.2373322 -344.30873 0 547900 -344.30873 -344.30873 0.0053567114 -0.0034168525 0.042389053 -0.022902067 -344.30873 0 548000 -344.30873 -344.30873 0.0016872671 -0.10330282 0.043378587 0.064986034 -344.30873 0 548100 -344.30873 -344.30873 -0.00024027269 -0.0029053753 0.007518376 -0.0053338187 -344.30873 0 548115 -344.30873 -344.30873 -3.8004692e-05 -0.0029548246 0.0021655516 0.00067525893 -344.30873 0 Loop time of 2.43587 on 1 procs for 651 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -344.304940431 -344.308729682 -344.308729682 Force two-norm initial, final = 1.1016 7.35079e-06 Force max component initial, final = 0.963985 3.62695e-06 Final line search alpha, max atom move = 1 3.62695e-06 Iterations, force evaluations = 651 1302 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.113 | 2.113 | 2.113 | 0.0 | 86.75 Neigh | 0.15482 | 0.15482 | 0.15482 | 0.0 | 6.36 Comm | 0.048617 | 0.048617 | 0.048617 | 0.0 | 2.00 Output | 0.000211 | 0.000211 | 0.000211 | 0.0 | 0.01 Modify | 0.0012164 | 0.0012164 | 0.0012164 | 0.0 | 0.05 Other | | 0.118 | | | 4.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5716 ave 5716 max 5716 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35803 ave 35803 max 35803 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35803 Ave neighs/atom = 308.647 Neighbor list builds = 138 Dangerous builds = 86 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 548115 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 548115 -344.42171 -344.42171 -194.80488 361.11514 -129.71813 -815.81164 -344.42171 0 548200 -344.4258 -344.4258 5.2997908 3.8551465 5.5920676 6.4521582 -344.4258 0 548300 -344.42587 -344.42587 -3.2937179 -6.254608 -2.7574797 -0.86906592 -344.42587 0 548400 -344.42587 -344.42587 -2.0311951 -3.6761359 -4.2443613 1.826912 -344.42587 0 548500 -344.42587 -344.42587 0.58502914 1.7792674 1.6360059 -1.6601859 -344.42587 0 548600 -344.42587 -344.42587 -0.66562237 -0.78225945 -0.56144259 -0.65316506 -344.42587 0 548700 -344.42587 -344.42587 -0.11636584 -0.19263838 -0.20931863 0.052859484 -344.42587 0 548702 -344.42587 -344.42587 0.03992406 0.043238706 0.041912912 0.034620563 -344.42587 0 Loop time of 2.16752 on 1 procs for 587 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 = -344.421706514 -344.42587431 -344.42587431 Force two-norm initial, final = 1.14277 0.000104166 Force max component initial, final = 1.00161 5.30603e-05 Final line search alpha, max atom move = 1 5.30603e-05 Iterations, force evaluations = 587 1174 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9102 | 1.9102 | 1.9102 | 0.0 | 88.13 Neigh | 0.10753 | 0.10753 | 0.10753 | 0.0 | 4.96 Comm | 0.041919 | 0.041919 | 0.041919 | 0.0 | 1.93 Output | 0.00017691 | 0.00017691 | 0.00017691 | 0.0 | 0.01 Modify | 0.0011063 | 0.0011063 | 0.0011063 | 0.0 | 0.05 Other | | 0.1066 | | | 4.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5716 ave 5716 max 5716 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35830 ave 35830 max 35830 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35830 Ave neighs/atom = 308.879 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 : 548702 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 548702 -344.53597 -344.53597 -190.39922 362.10178 -134.93518 -798.36426 -344.53597 0 548800 -344.53995 -344.53995 -7.6687422 -12.432145 8.8958271 -19.469909 -344.53995 0 548900 -344.53997 -344.53997 0.35426059 3.5484162 -3.8846599 1.3990255 -344.53997 0 549000 -344.53997 -344.53997 0.39295456 0.19120147 0.37190587 0.61575633 -344.53997 0 549100 -344.53997 -344.53997 -1.1082364 -1.3310859 -1.2338831 -0.75974019 -344.53997 0 549200 -344.53997 -344.53997 0.0052707992 0.025178363 0.010294565 -0.01966053 -344.53997 0 549300 -344.53997 -344.53997 -0.00077991531 -0.0017474688 -0.0035921479 0.0029998708 -344.53997 0 549400 -344.53997 -344.53997 6.3507571e-05 0.0010760073 0.00073097572 -0.0016164603 -344.53997 0 549500 -344.53997 -344.53997 -1.9824138e-08 -2.260422e-09 -3.273633e-08 -2.4475662e-08 -344.53997 0 549514 -344.53997 -344.53997 -1.5786039e-09 4.7644411e-09 8.2019614e-10 -1.0320449e-08 -344.53997 0 Loop time of 2.96461 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 = energy tolerance Energy initial, next-to-last, final = -344.535973679 -344.539972237 -344.539972237 Force two-norm initial, final = 1.12321 2.1062e-11 Force max component initial, final = 0.979963 1.26698e-11 Final line search alpha, max atom move = 1 1.26698e-11 Iterations, force evaluations = 812 1624 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.642 | 2.642 | 2.642 | 0.0 | 89.12 Neigh | 0.11703 | 0.11703 | 0.11703 | 0.0 | 3.95 Comm | 0.056293 | 0.056293 | 0.056293 | 0.0 | 1.90 Output | 0.00026107 | 0.00026107 | 0.00026107 | 0.0 | 0.01 Modify | 0.0015411 | 0.0015411 | 0.0015411 | 0.0 | 0.05 Other | | 0.1475 | | | 4.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5716 ave 5716 max 5716 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35854 ave 35854 max 35854 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35854 Ave neighs/atom = 309.086 Neighbor list builds = 104 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 : 549514 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 549514 -344.6378 -344.6378 -168.49794 316.55925 -124.54648 -697.50658 -344.6378 0 549600 -344.6409 -344.6409 23.536442 -5.7167746 41.376047 34.950053 -344.6409 0 549700 -344.64094 -344.64094 1.2651705 1.3615243 3.7915746 -1.3575876 -344.64094 0 549800 -344.64094 -344.64094 0.36883197 -6.3353439 3.7211701 3.7206697 -344.64094 0 549900 -344.64095 -344.64095 0.20610848 -0.50989999 0.51240366 0.61582176 -344.64095 0 550000 -344.64095 -344.64095 0.24955222 0.22497198 0.21363456 0.31005014 -344.64095 0 550100 -344.64095 -344.64095 0.10287889 0.082474272 0.088667281 0.1374951 -344.64095 0 550200 -344.64095 -344.64095 0.030637656 0.025075245 0.0226047 0.044233022 -344.64095 0 550227 -344.64095 -344.64095 -0.0075085657 -0.0042129283 -0.0084604457 -0.0098523231 -344.64095 0 Loop time of 2.6102 on 1 procs for 713 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -344.637803181 -344.640945353 -344.640945353 Force two-norm initial, final = 0.983366 1.97389e-05 Force max component initial, final = 0.855974 1.20923e-05 Final line search alpha, max atom move = 1 1.20923e-05 Iterations, force evaluations = 713 1426 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3206 | 2.3206 | 2.3206 | 0.0 | 88.90 Neigh | 0.10935 | 0.10935 | 0.10935 | 0.0 | 4.19 Comm | 0.049469 | 0.049469 | 0.049469 | 0.0 | 1.90 Output | 0.00021219 | 0.00021219 | 0.00021219 | 0.0 | 0.01 Modify | 0.0013256 | 0.0013256 | 0.0013256 | 0.0 | 0.05 Other | | 0.1293 | | | 4.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5716 ave 5716 max 5716 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35870 ave 35870 max 35870 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35870 Ave neighs/atom = 309.224 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 : 550227 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 550227 -344.71618 -344.71618 -112.96785 267.98966 -100.34182 -506.5514 -344.71618 0 550300 -344.71795 -344.71795 -0.45583944 12.087636 -25.098134 11.64298 -344.71795 0 550400 -344.71798 -344.71798 -2.4419097 -6.4168813 1.547741 -2.4565889 -344.71798 0 550500 -344.71798 -344.71798 -0.92948226 0.61217553 -0.25130477 -3.1493175 -344.71798 0 550600 -344.71798 -344.71798 0.20055779 0.33005046 0.025709313 0.2459136 -344.71798 0 550700 -344.71798 -344.71798 -0.54109175 -0.64628159 -0.64119918 -0.33579447 -344.71798 0 550800 -344.71798 -344.71798 0.0011577508 0.00099010368 -0.00038571854 0.0028688674 -344.71798 0 550851 -344.71798 -344.71798 -8.9672591e-06 -0.00010356063 -3.2909424e-05 0.00010956828 -344.71798 0 Loop time of 3.07373 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 = -344.716180385 -344.717981989 -344.717981989 Force two-norm initial, final = 0.738031 2.46434e-07 Force max component initial, final = 0.621517 1.34451e-07 Final line search alpha, max atom move = 1 1.34451e-07 Iterations, force evaluations = 624 1248 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.7249 | 2.7249 | 2.7249 | 0.0 | 88.65 Neigh | 0.11011 | 0.11011 | 0.11011 | 0.0 | 3.58 Comm | 0.058579 | 0.058579 | 0.058579 | 0.0 | 1.91 Output | 0.00018692 | 0.00018692 | 0.00018692 | 0.0 | 0.01 Modify | 0.0011973 | 0.0011973 | 0.0011973 | 0.0 | 0.04 Other | | 0.1788 | | | 5.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5716 ave 5716 max 5716 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35862 ave 35862 max 35862 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35862 Ave neighs/atom = 309.155 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 : 550851 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 550851 -344.76086 -344.76086 -74.363527 158.13735 -80.736796 -300.49114 -344.76086 0 550900 -344.76145 -344.76145 14.897469 -5.3110544 10.02757 39.975891 -344.76145 0 551000 -344.76149 -344.76149 -1.1744375 1.2830782 0.29458846 -5.1009793 -344.76149 0 551100 -344.76149 -344.76149 -1.6342115 -1.2656858 -2.1522508 -1.484698 -344.76149 0 551200 -344.76149 -344.76149 0.70618616 0.081833159 0.16081945 1.8759059 -344.76149 0 551300 -344.76149 -344.76149 0.21954403 0.0048127419 -0.18470087 0.83852023 -344.76149 0 551400 -344.76149 -344.76149 0.0086986192 0.045675029 0.093724452 -0.11330362 -344.76149 0 551500 -344.76149 -344.76149 0.0058735575 -0.085111078 -0.10718039 0.20991214 -344.76149 0 551600 -344.76149 -344.76149 -0.00019030903 -0.0013571942 0.0017160652 -0.00092979815 -344.76149 0 551700 -344.76149 -344.76149 -0.0035170944 -0.00408605 -0.003677897 -0.0027873362 -344.76149 0 551800 -344.76149 -344.76149 -9.5988757e-08 1.4912906e-06 1.4647706e-06 -3.2440274e-06 -344.76149 0 551840 -344.76149 -344.76149 -4.7728873e-08 -4.4595067e-08 2.4485101e-08 -1.2307665e-07 -344.76149 0 Loop time of 6.73045 on 1 procs for 989 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -344.760856418 -344.761487968 -344.761487968 Force two-norm initial, final = 0.442076 1.02364e-09 Force max component initial, final = 0.368644 2.32834e-10 Final line search alpha, max atom move = 1 2.32834e-10 Iterations, force evaluations = 989 1978 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.1893 | 6.1893 | 6.1893 | 0.0 | 91.96 Neigh | 0.12645 | 0.12645 | 0.12645 | 0.0 | 1.88 Comm | 0.11415 | 0.11415 | 0.11415 | 0.0 | 1.70 Output | 0.00033307 | 0.00033307 | 0.00033307 | 0.0 | 0.00 Modify | 0.0019541 | 0.0019541 | 0.0019541 | 0.0 | 0.03 Other | | 0.2982 | | | 4.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5716 ave 5716 max 5716 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35850 ave 35850 max 35850 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35850 Ave neighs/atom = 309.052 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 : 551840 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 551840 -344.76493 -344.76493 -3.3765934 52.12899 -46.701527 -15.557243 -344.76493 0 551900 -344.76497 -344.76497 -2.0544134 2.1057299 -5.6660767 -2.6028934 -344.76497 0 552000 -344.76497 -344.76497 1.1147503 -0.95063913 -2.255964 6.550854 -344.76497 0 552100 -344.76497 -344.76497 0.14833644 1.1621363 0.38961395 -1.1067409 -344.76497 0 552200 -344.76497 -344.76497 0.0013764562 0.018151416 -0.013944766 -7.7281546e-05 -344.76497 0 552300 -344.76497 -344.76497 -0.0037217209 -0.003329954 -0.0028873601 -0.0049478488 -344.76497 0 552400 -344.76497 -344.76497 1.3230613e-08 2.943645e-06 2.5909368e-06 -5.4948899e-06 -344.76497 0 552500 -344.76497 -344.76497 -8.6900883e-09 -1.9136069e-08 -5.5312029e-09 -1.402993e-09 -344.76497 0 552530 -344.76497 -344.76497 -7.8384221e-09 -6.1401612e-09 -1.0027713e-08 -7.3473917e-09 -344.76497 0 Loop time of 13.7918 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 = -344.764925765 -344.76497083 -344.76497083 Force two-norm initial, final = 0.0930311 1.82002e-11 Force max component initial, final = 0.0639469 1.23015e-11 Final line search alpha, max atom move = 1 1.23015e-11 Iterations, force evaluations = 690 1380 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.627 | 12.627 | 12.627 | 0.0 | 91.56 Neigh | 0.085464 | 0.085464 | 0.085464 | 0.0 | 0.62 Comm | 0.28525 | 0.28525 | 0.28525 | 0.0 | 2.07 Output | 0.00027728 | 0.00027728 | 0.00027728 | 0.0 | 0.00 Modify | 0.0014672 | 0.0014672 | 0.0014672 | 0.0 | 0.01 Other | | 0.792 | | | 5.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5716 ave 5716 max 5716 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35850 ave 35850 max 35850 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35850 Ave neighs/atom = 309.052 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 : 552530 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 552530 -344.72667 -344.72667 58.22217 -71.038804 -12.157463 257.86278 -344.72667 0 552600 -344.72712 -344.72712 -4.0647417 -18.363943 1.4106924 4.7590258 -344.72712 0 552700 -344.72713 -344.72713 5.7163981 6.3230148 5.3294931 5.4966865 -344.72713 0 552800 -344.72713 -344.72713 0.77879314 0.044416592 0.15449423 2.1374686 -344.72713 0 552900 -344.72713 -344.72713 -0.56914567 -0.5485711 -0.98515546 -0.17371044 -344.72713 0 553000 -344.72713 -344.72713 -0.70605754 -1.4195038 -0.41085341 -0.28781535 -344.72713 0 553100 -344.72713 -344.72713 -0.008489824 -0.0081884759 -0.0035515029 -0.013729493 -344.72713 0 553156 -344.72713 -344.72713 4.4090201e-05 0.0010710412 0.00016551984 -0.0011042904 -344.72713 0 Loop time of 13.3078 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 = -344.726666836 -344.727134242 -344.727134242 Force two-norm initial, final = 0.342776 2.22695e-06 Force max component initial, final = 0.316321 1.35455e-06 Final line search alpha, max atom move = 1 1.35455e-06 Iterations, force evaluations = 626 1252 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.911 | 11.911 | 11.911 | 0.0 | 89.50 Neigh | 0.39378 | 0.39378 | 0.39378 | 0.0 | 2.96 Comm | 0.28335 | 0.28335 | 0.28335 | 0.0 | 2.13 Output | 0.00022316 | 0.00022316 | 0.00022316 | 0.0 | 0.00 Modify | 0.02169 | 0.02169 | 0.02169 | 0.0 | 0.16 Other | | 0.6981 | | | 5.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5724 ave 5724 max 5724 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35854 ave 35854 max 35854 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35854 Ave neighs/atom = 309.086 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 : 553156 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 553156 -344.65043 -344.65043 136.06673 -167.49007 30.770529 544.91973 -344.65043 0 553200 -344.65216 -344.65216 -3.3649795 8.3270616 -6.2589589 -12.163041 -344.65216 0 553300 -344.65225 -344.65225 0.74532541 3.0669979 -2.4400277 1.6090061 -344.65225 0 553400 -344.65225 -344.65225 -0.19999663 -0.97674087 -0.01268324 0.38943421 -344.65225 0 553500 -344.65225 -344.65225 -0.17660981 -0.15417024 -0.17484697 -0.20081222 -344.65225 0 553600 -344.65225 -344.65225 -0.17939158 -0.13502839 -0.12729452 -0.27585182 -344.65225 0 553700 -344.65225 -344.65225 -0.015426139 0.070698439 0.0096969038 -0.12667376 -344.65225 0 553800 -344.65225 -344.65225 0.0054383154 0.0093952843 0.0063916446 0.00052801736 -344.65225 0 553845 -344.65225 -344.65225 0.00020785672 0.00060214477 9.4833482e-05 -7.3408105e-05 -344.65225 0 Loop time of 14.4743 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 = -344.650428888 -344.652250809 -344.652250809 Force two-norm initial, final = 0.726256 1.11742e-06 Force max component initial, final = 0.668495 7.38918e-07 Final line search alpha, max atom move = 1 7.38918e-07 Iterations, force evaluations = 689 1378 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.053 | 13.053 | 13.053 | 0.0 | 90.18 Neigh | 0.34776 | 0.34776 | 0.34776 | 0.0 | 2.40 Comm | 0.30598 | 0.30598 | 0.30598 | 0.0 | 2.11 Output | 0.00027776 | 0.00027776 | 0.00027776 | 0.0 | 0.00 Modify | 0.0014696 | 0.0014696 | 0.0014696 | 0.0 | 0.01 Other | | 0.766 | | | 5.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5724 ave 5724 max 5724 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35854 ave 35854 max 35854 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35854 Ave neighs/atom = 309.086 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 : 553845 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 553845 -344.54551 -344.54551 175.13222 -274.58614 58.570179 741.41263 -344.54551 0 553900 -344.54871 -344.54871 -57.852342 -84.166829 -55.730646 -33.65955 -344.54871 0 554000 -344.54887 -344.54887 -13.742506 -7.7609596 -14.576538 -18.890021 -344.54887 0 554100 -344.54888 -344.54888 0.22463396 0.94397619 0.81086548 -1.0809398 -344.54888 0 554200 -344.54888 -344.54888 -0.82887275 -0.78546364 -0.76606682 -0.93508778 -344.54888 0 554300 -344.54888 -344.54888 0.96523558 1.2696173 1.2382039 0.38788555 -344.54888 0 554400 -344.54888 -344.54888 -0.0039812234 -0.021864028 -0.017728895 0.027649253 -344.54888 0 554500 -344.54888 -344.54888 0.00055256265 0.00053766052 0.0014277848 -0.00030775738 -344.54888 0 554600 -344.54888 -344.54888 -9.6884311e-08 -1.3874815e-07 -2.1533582e-08 -1.303712e-07 -344.54888 0 554700 -344.54888 -344.54888 4.9865348e-08 4.3225521e-08 4.1030923e-08 6.5339599e-08 -344.54888 0 554731 -344.54888 -344.54888 2.0929793e-09 4.2388132e-09 -1.969155e-09 4.0092796e-09 -344.54888 0 Loop time of 19.6757 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 = -344.545513674 -344.548884973 -344.548884973 Force two-norm initial, final = 1.00834 1.02877e-11 Force max component initial, final = 0.909677 5.20298e-12 Final line search alpha, max atom move = 1 5.20298e-12 Iterations, force evaluations = 886 1772 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.822 | 16.822 | 16.822 | 0.0 | 85.50 Neigh | 1.4569 | 1.4569 | 1.4569 | 0.0 | 7.40 Comm | 0.5675 | 0.5675 | 0.5675 | 0.0 | 2.88 Output | 0.020625 | 0.020625 | 0.020625 | 0.0 | 0.10 Modify | 0.0018778 | 0.0018778 | 0.0018778 | 0.0 | 0.01 Other | | 0.8069 | | | 4.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5724 ave 5724 max 5724 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35862 ave 35862 max 35862 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35862 Ave neighs/atom = 309.155 Neighbor list builds = 228 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 : 554731 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 554731 -344.42277 -344.42277 217.07807 -322.78697 74.741429 899.27977 -344.42277 0 554800 -344.42743 -344.42743 -2.1900214 -5.8234947 -8.1395972 7.3930278 -344.42743 0 554900 -344.42748 -344.42748 -5.2461019 -8.9054713 -2.102245 -4.7305893 -344.42748 0 555000 -344.42748 -344.42748 -0.72852005 -0.72836016 -0.47124647 -0.98595351 -344.42748 0 555100 -344.42748 -344.42748 0.0018768657 -0.030763302 -0.022003569 0.058397469 -344.42748 0 555200 -344.42748 -344.42748 -3.7800194e-05 0.00027252628 0.00060352283 -0.0009894497 -344.42748 0 555213 -344.42748 -344.42748 -2.1451708e-05 -4.3657289e-05 -0.00021190594 0.00019120811 -344.42748 0 Loop time of 10.5228 on 1 procs for 482 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -344.422765918 -344.427479413 -344.427479413 Force two-norm initial, final = 1.21763 1.32084e-06 Force max component initial, final = 1.10358 2.88345e-07 Final line search alpha, max atom move = 1 2.88345e-07 Iterations, force evaluations = 482 964 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.1796 | 9.1796 | 9.1796 | 0.0 | 87.24 Neigh | 0.6007 | 0.6007 | 0.6007 | 0.0 | 5.71 Comm | 0.21173 | 0.21173 | 0.21173 | 0.0 | 2.01 Output | 0.00018692 | 0.00018692 | 0.00018692 | 0.0 | 0.00 Modify | 0.0010035 | 0.0010035 | 0.0010035 | 0.0 | 0.01 Other | | 0.5296 | | | 5.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5724 ave 5724 max 5724 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35838 ave 35838 max 35838 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35838 Ave neighs/atom = 308.948 Neighbor list builds = 87 Dangerous builds = 51 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 555213 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 555213 -344.36306 -344.36306 108.19263 4.5034866 -136.68869 456.7631 -344.36306 0 555300 -344.36428 -344.36428 3.3277276 -2.808895 3.8861956 8.9058822 -344.36428 0 555400 -344.36429 -344.36429 0.18597638 -0.21885713 1.2979201 -0.52113387 -344.36429 0 555500 -344.36429 -344.36429 0.28420831 0.56607904 0.072352694 0.21419319 -344.36429 0 555600 -344.36429 -344.36429 0.021206911 0.20135805 0.12102855 -0.25876587 -344.36429 0 555700 -344.36429 -344.36429 0.00052238856 0.00059756232 0.00091444791 5.5155459e-05 -344.36429 0 555800 -344.36429 -344.36429 0.00071359361 0.0015251003 0.00023286564 0.00038281489 -344.36429 0 555801 -344.36429 -344.36429 -0.00021612095 0.00012910794 -0.00030117578 -0.000476295 -344.36429 0 Loop time of 12.5547 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 = -344.363061577 -344.364293067 -344.364293067 Force two-norm initial, final = 0.607005 7.68677e-07 Force max component initial, final = 0.560664 5.84597e-07 Final line search alpha, max atom move = 1 5.84597e-07 Iterations, force evaluations = 588 1176 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.156 | 11.156 | 11.156 | 0.0 | 88.86 Neigh | 0.46432 | 0.46432 | 0.46432 | 0.0 | 3.70 Comm | 0.34679 | 0.34679 | 0.34679 | 0.0 | 2.76 Output | 0.00022101 | 0.00022101 | 0.00022101 | 0.0 | 0.00 Modify | 0.0012128 | 0.0012128 | 0.0012128 | 0.0 | 0.01 Other | | 0.5859 | | | 4.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5724 ave 5724 max 5724 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35838 ave 35838 max 35838 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35838 Ave neighs/atom = 308.948 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 : 555801 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 555801 -344.22114 -344.22114 237.81791 -364.50274 53.571672 1024.3848 -344.22114 0 555900 -344.22708 -344.22708 -17.844084 -28.106624 15.445993 -40.871622 -344.22708 0 556000 -344.2271 -344.2271 3.8943197 1.4727869 4.2313975 5.9787747 -344.2271 0 556100 -344.2271 -344.2271 1.7122991 1.3657011 3.4444325 0.32676354 -344.2271 0 556200 -344.22711 -344.22711 1.1009551 1.1219142 0.78038914 1.400562 -344.22711 0 556300 -344.22711 -344.22711 0.78447427 0.49266015 1.2260671 0.63469559 -344.22711 0 556400 -344.22711 -344.22711 0.14809044 -0.03050249 0.18756804 0.28720575 -344.22711 0 556485 -344.22711 -344.22711 -0.0034445229 0.0007745564 -0.016262208 0.005154083 -344.22711 0 Loop time of 15.4036 on 1 procs for 684 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 = -344.221139433 -344.227105762 -344.227105762 Force two-norm initial, final = 1.38379 2.34496e-05 Force max component initial, final = 1.25756 1.99673e-05 Final line search alpha, max atom move = 1 1.99673e-05 Iterations, force evaluations = 684 1368 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.378 | 13.378 | 13.378 | 0.0 | 86.85 Neigh | 0.86407 | 0.86407 | 0.86407 | 0.0 | 5.61 Comm | 0.23059 | 0.23059 | 0.23059 | 0.0 | 1.50 Output | 0.0002172 | 0.0002172 | 0.0002172 | 0.0 | 0.00 Modify | 0.0015337 | 0.0015337 | 0.0015337 | 0.0 | 0.01 Other | | 0.929 | | | 6.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5724 ave 5724 max 5724 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35835 ave 35835 max 35835 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35835 Ave neighs/atom = 308.922 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 : 556485 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 556485 -344.08837 -344.08837 230.68729 -364.73783 58.173912 998.62579 -344.08837 0 556500 -344.09308 -344.09308 -20.87651 21.551517 -51.402285 -32.778762 -344.09308 0 556600 -344.09397 -344.09397 -34.242209 -63.721479 -34.953256 -4.0518922 -344.09397 0 556700 -344.094 -344.094 -7.0185604 -5.9479923 -8.8445845 -6.2631043 -344.094 0 556800 -344.094 -344.094 2.8752068 5.0470879 3.1122893 0.46624327 -344.094 0 556900 -344.09401 -344.09401 0.62698218 0.38341433 0.58233599 0.91519621 -344.09401 0 557000 -344.09401 -344.09401 -0.044696503 0.031848701 -0.31663794 0.15069973 -344.09401 0 557100 -344.09401 -344.09401 0.11000235 0.15225207 -0.15568164 0.33343663 -344.09401 0 557200 -344.09401 -344.09401 -0.016678236 -0.039803783 -0.021114671 0.010883746 -344.09401 0 557222 -344.09401 -344.09401 -0.027510525 -0.025578496 -0.01547935 -0.04147373 -344.09401 0 Loop time of 17.5912 on 1 procs for 737 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 = -344.088370288 -344.094005254 -344.094005254 Force two-norm initial, final = 1.35326 0.000102095 Force max component initial, final = 1.22627 5.09213e-05 Final line search alpha, max atom move = 1 5.09213e-05 Iterations, force evaluations = 737 1474 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.905 | 14.905 | 14.905 | 0.0 | 84.73 Neigh | 1.4963 | 1.4963 | 1.4963 | 0.0 | 8.51 Comm | 0.39709 | 0.39709 | 0.39709 | 0.0 | 2.26 Output | 0.00028563 | 0.00028563 | 0.00028563 | 0.0 | 0.00 Modify | 0.017885 | 0.017885 | 0.017885 | 0.0 | 0.10 Other | | 0.7741 | | | 4.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5724 ave 5724 max 5724 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35811 ave 35811 max 35811 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35811 Ave neighs/atom = 308.716 Neighbor list builds = 198 Dangerous builds = 123 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 557222 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 557222 -343.96707 -343.96707 208.67181 -351.77198 58.128177 919.65923 -343.96707 0 557300 -343.97172 -343.97172 -15.854669 -3.9475589 -22.035379 -21.581069 -343.97172 0 557400 -343.97177 -343.97177 -0.080735785 -2.2138156 -0.52340865 2.4950169 -343.97177 0 557500 -343.97178 -343.97178 0.26233528 1.0111414 1.5708446 -1.7949802 -343.97178 0 557600 -343.97178 -343.97178 -0.72981515 0.039151158 2.0333857 -4.2619823 -343.97178 0 557700 -343.97178 -343.97178 0.17492062 0.12566769 0.19315341 0.20594076 -343.97178 0 557800 -343.97178 -343.97178 0.00022487101 -0.0092119397 0.014055428 -0.0041688757 -343.97178 0 557900 -343.97178 -343.97178 1.9321302e-05 -5.5631403e-06 -6.1873414e-06 6.9714388e-05 -343.97178 0 558000 -343.97178 -343.97178 -3.0770013e-08 -2.9775168e-07 1.5739521e-07 4.804643e-08 -343.97178 0 558087 -343.97178 -343.97178 -2.170259e-09 -3.1770003e-09 2.4864505e-10 -3.5824218e-09 -343.97178 0 Loop time of 19.5948 on 1 procs for 865 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 = -343.967066194 -343.971777325 -343.971777325 Force two-norm initial, final = 1.25323 9.65427e-12 Force max component initial, final = 1.12961 4.39979e-12 Final line search alpha, max atom move = 1 4.39979e-12 Iterations, force evaluations = 865 1730 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.218 | 17.218 | 17.218 | 0.0 | 87.87 Neigh | 0.82192 | 0.82192 | 0.82192 | 0.0 | 4.19 Comm | 0.33012 | 0.33012 | 0.33012 | 0.0 | 1.68 Output | 0.01635 | 0.01635 | 0.01635 | 0.0 | 0.08 Modify | 0.0018923 | 0.0018923 | 0.0018923 | 0.0 | 0.01 Other | | 1.206 | | | 6.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5716 ave 5716 max 5716 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35776 ave 35776 max 35776 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35776 Ave neighs/atom = 308.414 Neighbor list builds = 113 Dangerous builds = 73 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 558087 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 558087 -343.86202 -343.86202 191.7139 -301.5291 55.730496 820.94029 -343.86202 0 558100 -343.86501 -343.86501 62.196194 -140.09482 229.14186 97.541542 -343.86501 0 558200 -343.86563 -343.86563 8.5095588 7.1512206 10.131882 8.2455736 -343.86563 0 558300 -343.86564 -343.86564 0.55994531 0.029230776 -3.0262927 4.6768979 -343.86564 0 558400 -343.86564 -343.86564 0.57181995 0.7204053 0.47021902 0.52483553 -343.86564 0 558500 -343.86564 -343.86564 -0.33041102 -0.44863901 -0.42096856 -0.12162549 -343.86564 0 558600 -343.86564 -343.86564 -0.0092675662 0.046620183 0.039068045 -0.11349093 -343.86564 0 558700 -343.86564 -343.86564 0.046809205 0.11585222 0.058066157 -0.033490765 -343.86564 0 558800 -343.86564 -343.86564 0.19886812 0.096773459 0.35330715 0.14652375 -343.86564 0 558900 -343.86564 -343.86564 0.0006699254 0.0031507946 0.0050358668 -0.0061768853 -343.86564 0 559000 -343.86564 -343.86564 -0.020698793 -0.011021178 -0.029823368 -0.021251835 -343.86564 0 559100 -343.86564 -343.86564 0.00017855491 -0.00045402278 -0.00073940256 0.0017290901 -343.86564 0 559200 -343.86564 -343.86564 3.5254509e-06 5.1407853e-06 7.3533883e-06 -1.917821e-06 -343.86564 0 559239 -343.86564 -343.86564 -8.2568494e-09 -8.0426688e-09 -1.5847456e-08 -8.8042355e-10 -343.86564 0 Loop time of 25.8657 on 1 procs for 1152 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 = -343.8620216 -343.865642941 -343.865642941 Force two-norm initial, final = 1.1123 2.03328e-10 Force max component initial, final = 1.00861 3.95408e-11 Final line search alpha, max atom move = 1 3.95408e-11 Iterations, force evaluations = 1152 2304 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.512 | 23.512 | 23.512 | 0.0 | 90.90 Neigh | 0.72642 | 0.72642 | 0.72642 | 0.0 | 2.81 Comm | 0.41923 | 0.41923 | 0.41923 | 0.0 | 1.62 Output | 0.0004375 | 0.0004375 | 0.0004375 | 0.0 | 0.00 Modify | 0.0025501 | 0.0025501 | 0.0025501 | 0.0 | 0.01 Other | | 1.205 | | | 4.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5724 ave 5724 max 5724 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35758 ave 35758 max 35758 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35758 Ave neighs/atom = 308.259 Neighbor list builds = 103 Dangerous builds = 63 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 559239 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 559239 -343.77662 -343.77662 152.95676 -248.97943 47.738956 660.11075 -343.77662 0 559300 -343.77896 -343.77896 2.0699347 -22.51268 -22.460019 51.182504 -343.77896 0 559400 -343.77902 -343.77902 -0.5091204 -3.480118 -4.5957365 6.5484934 -343.77902 0 559500 -343.77902 -343.77902 -0.012319208 0.47831302 0.61666382 -1.1319345 -343.77902 0 559600 -343.77902 -343.77902 1.2854392 1.1569166 1.4195429 1.2798581 -343.77902 0 559700 -343.77902 -343.77902 -0.41592959 -0.69566862 -0.40013777 -0.15198239 -343.77902 0 559800 -343.77902 -343.77902 -0.045723335 0.068695847 -0.05980669 -0.14605916 -343.77902 0 559900 -343.77902 -343.77902 -0.010283001 -0.031852353 -0.0038850852 0.004888437 -343.77902 0 560000 -343.77902 -343.77902 1.573018e-05 -0.00059179509 -0.0002648865 0.00090387213 -343.77902 0 560100 -343.77902 -343.77902 5.6714305e-08 -1.9745637e-08 1.0271198e-07 8.7176573e-08 -343.77902 0 560120 -343.77902 -343.77902 2.7468903e-09 -3.6275277e-08 2.6299306e-08 1.8216641e-08 -343.77902 0 Loop time of 19.7311 on 1 procs for 881 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 = -343.77662337 -343.779020105 -343.779020105 Force two-norm initial, final = 0.898172 6.25551e-11 Force max component initial, final = 0.811208 4.45931e-11 Final line search alpha, max atom move = 1 4.45931e-11 Iterations, force evaluations = 881 1762 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.76 | 17.76 | 17.76 | 0.0 | 90.01 Neigh | 0.55784 | 0.55784 | 0.55784 | 0.0 | 2.83 Comm | 0.34364 | 0.34364 | 0.34364 | 0.0 | 1.74 Output | 0.00031924 | 0.00031924 | 0.00031924 | 0.0 | 0.00 Modify | 0.0019372 | 0.0019372 | 0.0019372 | 0.0 | 0.01 Other | | 1.067 | | | 5.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5724 ave 5724 max 5724 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35758 ave 35758 max 35758 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35758 Ave neighs/atom = 308.259 Neighbor list builds = 84 Dangerous builds = 50 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 560120 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 560120 -343.71312 -343.71312 104.76091 -200.01604 20.120946 494.17783 -343.71312 0 560200 -343.71443 -343.71443 0.16339663 0.20930907 -1.3236309 1.6045117 -343.71443 0 560300 -343.71445 -343.71445 -0.64269672 -0.81423961 -1.0626808 -0.051169715 -343.71445 0 560400 -343.71445 -343.71445 0.008260856 -0.68413113 0.74339837 -0.034484675 -343.71445 0 560500 -343.71445 -343.71445 0.27282336 0.68826985 0.1359559 -0.0057556794 -343.71445 0 560600 -343.71445 -343.71445 -0.01426181 -0.018241047 0.022762437 -0.047306819 -343.71445 0 560700 -343.71445 -343.71445 0.014010193 0.011309958 0.020909954 0.0098106668 -343.71445 0 560800 -343.71445 -343.71445 -0.0013442297 0.00068864041 -0.0010764299 -0.0036448997 -343.71445 0 560900 -343.71445 -343.71445 2.2595162e-08 -7.1255718e-07 6.403204e-07 1.4002227e-07 -343.71445 0 561000 -343.71445 -343.71445 -5.4699875e-09 -1.8701653e-08 3.5887002e-08 -3.3595312e-08 -343.71445 0 561022 -343.71445 -343.71445 -2.314875e-09 -6.099663e-10 1.7445146e-12 -6.3364032e-09 -343.71445 0 Loop time of 19.8639 on 1 procs for 902 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 = -343.713119464 -343.714449155 -343.714449155 Force two-norm initial, final = 0.677095 1.02513e-11 Force max component initial, final = 0.607415 7.78792e-12 Final line search alpha, max atom move = 1 7.78792e-12 Iterations, force evaluations = 902 1804 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.118 | 18.118 | 18.118 | 0.0 | 91.21 Neigh | 0.38422 | 0.38422 | 0.38422 | 0.0 | 1.93 Comm | 0.2203 | 0.2203 | 0.2203 | 0.0 | 1.11 Output | 0.00033736 | 0.00033736 | 0.00033736 | 0.0 | 0.00 Modify | 0.0019348 | 0.0019348 | 0.0019348 | 0.0 | 0.01 Other | | 1.139 | | | 5.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5724 ave 5724 max 5724 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35750 ave 35750 max 35750 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35750 Ave neighs/atom = 308.19 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 : 561022 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 561022 -343.67265 -343.67265 73.620326 -124.9102 17.620994 328.15018 -343.67265 0 561100 -343.67321 -343.67321 1.1110511 -1.4979888 -0.56690019 5.3980423 -343.67321 0 561200 -343.67322 -343.67322 -0.075718023 0.028670045 0.34420765 -0.60003177 -343.67322 0 561300 -343.67322 -343.67322 0.13840096 0.67493649 -0.47893169 0.21919809 -343.67322 0 561400 -343.67322 -343.67322 -0.037889264 -0.65608695 -0.086269447 0.62868861 -343.67322 0 561500 -343.67322 -343.67322 0.051102741 -0.025606623 0.33907683 -0.16016199 -343.67322 0 561600 -343.67322 -343.67322 0.18505066 0.37395994 0.26283613 -0.081644097 -343.67322 0 561700 -343.67322 -343.67322 0.047834272 0.078961182 0.12180351 -0.057261877 -343.67322 0 561800 -343.67322 -343.67322 -0.019817715 -0.0087509219 -0.019782663 -0.030919559 -343.67322 0 561900 -343.67322 -343.67322 -0.020146808 -0.0081020758 -0.0036569336 -0.048681414 -343.67322 0 562000 -343.67322 -343.67322 -0.01836115 1.5203046e-05 -0.0043720892 -0.050726565 -343.67322 0 562100 -343.67322 -343.67322 0.0022185987 -0.0012436042 0.011277697 -0.0033782967 -343.67322 0 562200 -343.67322 -343.67322 -7.7964805e-05 -8.1199018e-05 -7.3280348e-05 -7.9415049e-05 -343.67322 0 562244 -343.67322 -343.67322 3.0540833e-08 1.4592718e-06 -1.685841e-07 -1.1990652e-06 -343.67322 0 Loop time of 26.8644 on 1 procs for 1222 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 = -343.672651843 -343.673220404 -343.673220404 Force two-norm initial, final = 0.445637 2.72385e-09 Force max component initial, final = 0.403399 1.79418e-09 Final line search alpha, max atom move = 1 1.79418e-09 Iterations, force evaluations = 1222 2444 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.51 | 24.51 | 24.51 | 0.0 | 91.24 Neigh | 0.53776 | 0.53776 | 0.53776 | 0.0 | 2.00 Comm | 0.4586 | 0.4586 | 0.4586 | 0.0 | 1.71 Output | 0.00047207 | 0.00047207 | 0.00047207 | 0.0 | 0.00 Modify | 0.0025985 | 0.0025985 | 0.0025985 | 0.0 | 0.01 Other | | 1.355 | | | 5.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5724 ave 5724 max 5724 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35762 ave 35762 max 35762 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35762 Ave neighs/atom = 308.293 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 : 562244 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 562244 -343.65605 -343.65605 28.21387 -44.874437 10.409062 119.10699 -343.65605 0 562300 -343.65615 -343.65615 2.2781844 -1.0895444 6.3674039 1.5566937 -343.65615 0 562400 -343.65615 -343.65615 1.1636578 0.34438327 1.7405359 1.4060543 -343.65615 0 562500 -343.65615 -343.65615 -2.0762191 -1.000766 -2.644323 -2.5835684 -343.65615 0 562600 -343.65616 -343.65616 0.07988732 1.2031948 -0.77098403 -0.19254877 -343.65616 0 562700 -343.65616 -343.65616 0.022128384 0.23406039 5.0169019e-05 -0.1677254 -343.65616 0 562800 -343.65616 -343.65616 -0.025552503 -0.03945894 -0.014307579 -0.022890989 -343.65616 0 Loop time of 12.2132 on 1 procs for 556 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 = -343.656048898 -343.65615529 -343.65615529 Force two-norm initial, final = 0.164119 5.89033e-05 Force max component initial, final = 0.146434 4.85149e-05 Final line search alpha, max atom move = 1 4.85149e-05 Iterations, force evaluations = 556 1112 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.087 | 11.087 | 11.087 | 0.0 | 90.78 Neigh | 0.14763 | 0.14763 | 0.14763 | 0.0 | 1.21 Comm | 0.26986 | 0.26986 | 0.26986 | 0.0 | 2.21 Output | 0.00018907 | 0.00018907 | 0.00018907 | 0.0 | 0.00 Modify | 0.0011775 | 0.0011775 | 0.0011775 | 0.0 | 0.01 Other | | 0.7076 | | | 5.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5724 ave 5724 max 5724 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35774 ave 35774 max 35774 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35774 Ave neighs/atom = 308.397 Neighbor list builds = 24 Dangerous builds = 13 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 562800 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 562800 -343.66348 -343.66348 -10.770397 24.311598 -3.913284 -52.709504 -343.66348 0 562900 -343.66351 -343.66351 -1.5796526 -4.5587493 -3.5298936 3.3496852 -343.66351 0 563000 -343.66351 -343.66351 1.5837651 1.6504249 1.9606522 1.1402182 -343.66351 0 563100 -343.66351 -343.66351 0.11124688 0.32475348 0.30201618 -0.293029 -343.66351 0 563200 -343.66351 -343.66351 -0.022764875 -0.030066464 -0.03767469 -0.0005534711 -343.66351 0 563300 -343.66351 -343.66351 -0.024643193 -0.011887275 -0.03920591 -0.022836393 -343.66351 0 563400 -343.66351 -343.66351 -0.013187316 -0.023083415 -0.023668517 0.0071899822 -343.66351 0 563500 -343.66351 -343.66351 -0.025194775 -0.040064926 -0.038687921 0.003168523 -343.66351 0 563600 -343.66351 -343.66351 0.0055427122 0.0071823916 0.0059854213 0.0034603238 -343.66351 0 563700 -343.66351 -343.66351 0.0013158768 0.0015232161 0.0029489411 -0.00052452681 -343.66351 0 563800 -343.66351 -343.66351 0.00019686927 0.0020341933 0.00039145049 -0.001835036 -343.66351 0 563805 -343.66351 -343.66351 0.0016269112 0.0012136342 0.00037673791 0.0032903615 -343.66351 0 Loop time of 21.7745 on 1 procs for 1005 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 = -343.663476655 -343.663506932 -343.663506932 Force two-norm initial, final = 0.0759405 5.2825e-06 Force max component initial, final = 0.0648048 4.04543e-06 Final line search alpha, max atom move = 1 4.04543e-06 Iterations, force evaluations = 1005 2010 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.208 | 20.208 | 20.208 | 0.0 | 92.81 Neigh | 0.08856 | 0.08856 | 0.08856 | 0.0 | 0.41 Comm | 0.39767 | 0.39767 | 0.39767 | 0.0 | 1.83 Output | 0.00040579 | 0.00040579 | 0.00040579 | 0.0 | 0.00 Modify | 0.0020859 | 0.0020859 | 0.0020859 | 0.0 | 0.01 Other | | 1.077 | | | 4.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5724 ave 5724 max 5724 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35758 ave 35758 max 35758 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35758 Ave neighs/atom = 308.259 Neighbor list builds = 12 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 563805 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 563805 -343.69497 -343.69497 -62.140574 87.817854 -19.438639 -254.80094 -343.69497 0 563900 -343.69532 -343.69532 -1.3191252 -12.247877 11.218571 -2.9280695 -343.69532 0 564000 -343.69532 -343.69532 -0.12366213 0.57759443 -0.10282369 -0.84575713 -343.69532 0 564100 -343.69532 -343.69532 0.15656816 -0.28617799 -0.70710456 1.462987 -343.69532 0 564200 -343.69532 -343.69532 -0.19890424 -0.46306623 0.12304974 -0.25669622 -343.69532 0 564300 -343.69532 -343.69532 -0.0065042467 -0.01468579 -0.0061053124 0.001278362 -343.69532 0 564400 -343.69532 -343.69532 0.00073697933 0.0024212663 0.0014397955 -0.0016501239 -343.69532 0 564500 -343.69532 -343.69532 0.00025011454 -0.0022676345 -0.0024207176 0.0054386957 -343.69532 0 564600 -343.69532 -343.69532 -1.4591289e-08 -9.0121234e-10 -1.6545177e-07 1.2257911e-07 -343.69532 0 564700 -343.69532 -343.69532 1.6367752e-08 3.2293311e-08 6.2388984e-09 1.0571047e-08 -343.69532 0 564753 -343.69532 -343.69532 -4.694132e-09 1.1008959e-10 -9.0635458e-09 -5.1289398e-09 -343.69532 0 Loop time of 20.9027 on 1 procs for 948 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 = -343.694974801 -343.695319336 -343.695319336 Force two-norm initial, final = 0.342341 1.32579e-11 Force max component initial, final = 0.313266 1.11426e-11 Final line search alpha, max atom move = 1 1.11426e-11 Iterations, force evaluations = 948 1896 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.299 | 19.299 | 19.299 | 0.0 | 92.33 Neigh | 0.25837 | 0.25837 | 0.25837 | 0.0 | 1.24 Comm | 0.21511 | 0.21511 | 0.21511 | 0.0 | 1.03 Output | 0.00033474 | 0.00033474 | 0.00033474 | 0.0 | 0.00 Modify | 0.0021446 | 0.0021446 | 0.0021446 | 0.0 | 0.01 Other | | 1.128 | | | 5.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5716 ave 5716 max 5716 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35746 ave 35746 max 35746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35746 Ave neighs/atom = 308.155 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 : 564753 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 564753 -343.74991 -343.74991 -94.292504 158.07604 -21.672514 -419.28104 -343.74991 0 564800 -343.75083 -343.75083 -1.6206579 -11.449584 -2.8175835 9.4051941 -343.75083 0 564900 -343.75088 -343.75088 2.7024473 1.0208472 2.7325389 4.3539557 -343.75088 0 565000 -343.75088 -343.75088 -0.21372296 -2.5342132 1.3551657 0.53787858 -343.75088 0 565100 -343.75088 -343.75088 -0.48501341 -1.2208147 -0.38537619 0.15115068 -343.75088 0 565200 -343.75088 -343.75088 -0.0063553089 0.040878494 0.077412596 -0.13735702 -343.75088 0 565300 -343.75088 -343.75088 0.087794118 0.073943401 0.043322522 0.14611643 -343.75088 0 565400 -343.75088 -343.75088 -0.024849815 0.010613003 0.058804205 -0.14396665 -343.75088 0 565500 -343.75088 -343.75088 -0.033955647 -0.058126326 -0.026814548 -0.016926066 -343.75088 0 565600 -343.75088 -343.75088 -0.0084930872 -0.010333669 -0.018215464 0.0030698714 -343.75088 0 565673 -343.75088 -343.75088 0.021167044 0.028225874 -0.0077185756 0.042993834 -343.75088 0 Loop time of 19.6507 on 1 procs for 920 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 = -343.749910416 -343.750884983 -343.750884983 Force two-norm initial, final = 0.569037 6.70042e-05 Force max component initial, final = 0.515445 5.28569e-05 Final line search alpha, max atom move = 1 5.28569e-05 Iterations, force evaluations = 920 1840 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.709 | 17.709 | 17.709 | 0.0 | 90.12 Neigh | 0.66039 | 0.66039 | 0.66039 | 0.0 | 3.36 Comm | 0.30623 | 0.30623 | 0.30623 | 0.0 | 1.56 Output | 0.00037622 | 0.00037622 | 0.00037622 | 0.0 | 0.00 Modify | 0.0019639 | 0.0019639 | 0.0019639 | 0.0 | 0.01 Other | | 0.9724 | | | 4.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5716 ave 5716 max 5716 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35726 ave 35726 max 35726 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35726 Ave neighs/atom = 307.983 Neighbor list builds = 84 Dangerous builds = 50 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 565673 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 565673 -343.82703 -343.82703 -127.39662 227.31853 -35.905295 -573.60311 -343.82703 0 565700 -343.8287 -343.8287 -61.413518 -24.361579 -91.67454 -68.204434 -343.8287 0 565800 -343.8289 -343.8289 -3.2296399 -4.9202979 -0.71593765 -4.0526843 -343.8289 0 565900 -343.82891 -343.82891 -1.0653672 -0.56348675 -1.7183744 -0.91424054 -343.82891 0 566000 -343.82891 -343.82891 -1.3337859 -1.8124921 -2.2958198 0.10695436 -343.82891 0 566100 -343.82891 -343.82891 0.22774065 0.12578735 0.21796232 0.33947228 -343.82891 0 566200 -343.82891 -343.82891 -0.024602918 -0.09138382 0.0024158986 0.015159167 -343.82891 0 566227 -343.82891 -343.82891 -0.019720385 -0.043062716 -0.01127209 -0.0048263499 -343.82891 0 Loop time of 11.9058 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 = -343.827028143 -343.828911591 -343.828911591 Force two-norm initial, final = 0.784218 7.46329e-05 Force max component initial, final = 0.705073 5.29174e-05 Final line search alpha, max atom move = 1 5.29174e-05 Iterations, force evaluations = 554 1108 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.73 | 10.73 | 10.73 | 0.0 | 90.13 Neigh | 0.45108 | 0.45108 | 0.45108 | 0.0 | 3.79 Comm | 0.23849 | 0.23849 | 0.23849 | 0.0 | 2.00 Output | 0.00025225 | 0.00025225 | 0.00025225 | 0.0 | 0.00 Modify | 0.001209 | 0.001209 | 0.001209 | 0.0 | 0.01 Other | | 0.4845 | | | 4.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5708 ave 5708 max 5708 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35720 ave 35720 max 35720 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35720 Ave neighs/atom = 307.931 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 : 566227 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 566227 -343.92448 -343.92448 -162.68907 275.87764 -47.364655 -716.58018 -343.92448 0 566300 -343.92739 -343.92739 -2.9098902 1.8203923 15.053102 -25.603165 -343.92739 0 566400 -343.92746 -343.92746 0.075396905 -0.52530555 0.31162155 0.43987472 -343.92746 0 566500 -343.92746 -343.92746 0.80304168 -0.12020804 -0.31783841 2.8471715 -343.92746 0 566600 -343.92746 -343.92746 0.0076175902 0.093226301 -0.18137053 0.110997 -343.92746 0 566700 -343.92746 -343.92746 0.1055743 0.26630969 0.12846758 -0.07805437 -343.92746 0 566800 -343.92746 -343.92746 -0.12019334 -0.12402621 -0.1994195 -0.037134293 -343.92746 0 566900 -343.92746 -343.92746 -0.010730836 0.018471029 -0.0089589239 -0.041704612 -343.92746 0 567000 -343.92746 -343.92746 -0.0013554302 -0.0035282341 0.0031966502 -0.0037347069 -343.92746 0 567071 -343.92746 -343.92746 0.00040075749 0.00041334305 0.00032090349 0.00046802594 -343.92746 0 Loop time of 18.143 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 = -343.924483848 -343.927458007 -343.927458007 Force two-norm initial, final = 0.976385 9.69704e-07 Force max component initial, final = 0.880666 5.75243e-07 Final line search alpha, max atom move = 1 5.75243e-07 Iterations, force evaluations = 844 1688 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.167 | 16.167 | 16.167 | 0.0 | 89.11 Neigh | 0.70863 | 0.70863 | 0.70863 | 0.0 | 3.91 Comm | 0.2952 | 0.2952 | 0.2952 | 0.0 | 1.63 Output | 0.00028324 | 0.00028324 | 0.00028324 | 0.0 | 0.00 Modify | 0.0017765 | 0.0017765 | 0.0017765 | 0.0 | 0.01 Other | | 0.97 | | | 5.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5708 ave 5708 max 5708 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35747 ave 35747 max 35747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35747 Ave neighs/atom = 308.164 Neighbor list builds = 106 Dangerous builds = 60 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 567071 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 567071 -344.03948 -344.03948 -185.73136 325.63112 -51.677207 -831.148 -344.03948 0 567100 -344.04324 -344.04324 -29.395157 -5.4883899 -58.167524 -24.529558 -344.04324 0 567200 -344.04357 -344.04357 5.194339 5.5062014 1.6907552 8.3860604 -344.04357 0 567300 -344.04357 -344.04357 1.546543 2.5411703 1.2102224 0.8882362 -344.04357 0 567400 -344.04357 -344.04357 -0.15821716 0.1026514 0.21931579 -0.79661868 -344.04357 0 567500 -344.04357 -344.04357 -0.13583605 0.1223293 -0.029471348 -0.50036611 -344.04357 0 567600 -344.04357 -344.04357 -0.03910434 -0.02628248 -0.020811811 -0.070218728 -344.04357 0 567700 -344.04357 -344.04357 -0.010085717 -0.0079040668 -0.022582015 0.0002289317 -344.04357 0 567800 -344.04357 -344.04357 -0.0040387746 -0.0071601274 -0.005116289 0.00016009263 -344.04357 0 567900 -344.04357 -344.04357 3.6537399e-05 2.9158857e-05 4.0882343e-05 3.9570998e-05 -344.04357 0 568000 -344.04357 -344.04357 1.5509336e-07 1.8048338e-07 2.9298349e-07 -8.1867763e-09 -344.04357 0 568036 -344.04357 -344.04357 2.2475584e-09 -1.765502e-09 6.3469478e-09 2.1612295e-09 -344.04357 0 Loop time of 20.6003 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 = -344.039478459 -344.043571732 -344.043571732 Force two-norm initial, final = 1.13485 3.0115e-11 Force max component initial, final = 1.02125 7.79741e-12 Final line search alpha, max atom move = 1 7.79741e-12 Iterations, force evaluations = 965 1930 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.635 | 18.635 | 18.635 | 0.0 | 90.46 Neigh | 0.6221 | 0.6221 | 0.6221 | 0.0 | 3.02 Comm | 0.28223 | 0.28223 | 0.28223 | 0.0 | 1.37 Output | 0.00038815 | 0.00038815 | 0.00038815 | 0.0 | 0.00 Modify | 0.0020757 | 0.0020757 | 0.0020757 | 0.0 | 0.01 Other | | 1.059 | | | 5.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5716 ave 5716 max 5716 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35774 ave 35774 max 35774 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35774 Ave neighs/atom = 308.397 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 : 568036 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 568036 -344.16786 -344.16786 -213.76492 329.79792 -53.953264 -917.1394 -344.16786 0 568100 -344.17278 -344.17278 -2.6437694 -2.5516125 -5.9046947 0.52499912 -344.17278 0 568200 -344.17292 -344.17292 -0.032760104 -1.1882284 -2.5818465 3.6717946 -344.17292 0 568300 -344.17292 -344.17292 -2.4639071 -2.4675543 -3.3741118 -1.5500552 -344.17292 0 568400 -344.17292 -344.17292 0.029332298 0.12530897 0.052484888 -0.089796962 -344.17292 0 568500 -344.17292 -344.17292 0.0079309436 0.054198221 -0.10850838 0.078102992 -344.17292 0 568600 -344.17292 -344.17292 0.07024342 0.082414585 0.010226359 0.11808931 -344.17292 0 568700 -344.17292 -344.17292 0.006535744 0.076393987 0.001856278 -0.058643033 -344.17292 0 568800 -344.17292 -344.17292 -0.014165004 -0.081609737 -0.003470028 0.042584751 -344.17292 0 568900 -344.17292 -344.17292 -0.0032455947 -0.0013159988 -0.0053030183 -0.0031177669 -344.17292 0 568986 -344.17292 -344.17292 1.2224672e-05 0.00031287049 -0.00034784192 7.1645443e-05 -344.17292 0 Loop time of 20.2071 on 1 procs for 950 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -344.167856158 -344.172918289 -344.172918289 Force two-norm initial, final = 1.23975 8.15186e-07 Force max component initial, final = 1.12663 4.27219e-07 Final line search alpha, max atom move = 1 4.27219e-07 Iterations, force evaluations = 950 1900 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.588 | 18.588 | 18.588 | 0.0 | 91.99 Neigh | 0.53261 | 0.53261 | 0.53261 | 0.0 | 2.64 Comm | 0.26044 | 0.26044 | 0.26044 | 0.0 | 1.29 Output | 0.00035048 | 0.00035048 | 0.00035048 | 0.0 | 0.00 Modify | 0.022402 | 0.022402 | 0.022402 | 0.0 | 0.11 Other | | 0.8032 | | | 3.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5716 ave 5716 max 5716 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35790 ave 35790 max 35790 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35790 Ave neighs/atom = 308.534 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 : 568986 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 568986 -344.30376 -344.30376 -220.75695 342.5847 -52.254111 -952.60143 -344.30376 0 569000 -344.30827 -344.30827 19.783097 55.585987 -50.165425 53.928728 -344.30827 0 569100 -344.30932 -344.30932 -13.030611 9.9895988 -17.631283 -31.450147 -344.30932 0 569200 -344.30935 -344.30935 -0.24590476 0.95507959 1.2816153 -2.9744092 -344.30935 0 569300 -344.30935 -344.30935 -0.11834116 -0.63079971 0.30263864 -0.026862398 -344.30935 0 569400 -344.30935 -344.30935 -0.083694778 0.084508258 -0.13719332 -0.19839928 -344.30935 0 569500 -344.30935 -344.30935 0.017980788 0.058280474 0.022376896 -0.026715007 -344.30935 0 569600 -344.30935 -344.30935 -0.0015156647 0.00038555873 0.00019584818 -0.0051284012 -344.30935 0 569655 -344.30935 -344.30935 -0.0033913889 -0.0031360203 0.0029269881 -0.0099651346 -344.30935 0 Loop time of 14.4984 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 = -344.303758181 -344.309354715 -344.309354715 Force two-norm initial, final = 1.28786 1.35568e-05 Force max component initial, final = 1.16987 1.22397e-05 Final line search alpha, max atom move = 1 1.22397e-05 Iterations, force evaluations = 669 1338 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.728 | 12.728 | 12.728 | 0.0 | 87.79 Neigh | 0.7732 | 0.7732 | 0.7732 | 0.0 | 5.33 Comm | 0.34238 | 0.34238 | 0.34238 | 0.0 | 2.36 Output | 0.00024414 | 0.00024414 | 0.00024414 | 0.0 | 0.00 Modify | 0.0014586 | 0.0014586 | 0.0014586 | 0.0 | 0.01 Other | | 0.6527 | | | 4.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5716 ave 5716 max 5716 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35810 ave 35810 max 35810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35810 Ave neighs/atom = 308.707 Neighbor list builds = 114 Dangerous builds = 66 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 569655 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 569655 -344.43946 -344.43946 -213.2093 322.13642 -40.903021 -920.86129 -344.43946 0 569700 -344.44461 -344.44461 15.983216 30.371132 8.9150936 8.6634224 -344.44461 0 569800 -344.4449 -344.4449 2.2884664 -0.030932258 1.526056 5.3702754 -344.4449 0 569900 -344.44491 -344.44491 -0.76479863 1.6446748 -2.561488 -1.3775827 -344.44491 0 570000 -344.44491 -344.44491 -2.0785439 -1.190261 -3.0763097 -1.969061 -344.44491 0 570100 -344.44491 -344.44491 -0.34581061 -0.23192404 -0.096338292 -0.70916949 -344.44491 0 570200 -344.44491 -344.44491 -0.051753049 -0.14684755 -0.086338913 0.077927315 -344.44491 0 570300 -344.44491 -344.44491 -0.0020376553 -0.0023754633 -0.0016965836 -0.0020409189 -344.44491 0 570400 -344.44491 -344.44491 2.2889347e-05 4.7845377e-05 3.6027172e-05 -1.5204507e-05 -344.44491 0 570470 -344.44491 -344.44491 -3.8857891e-08 -4.9203744e-08 -5.8940993e-08 -8.4289372e-09 -344.44491 0 Loop time of 17.5629 on 1 procs for 815 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -344.439462979 -344.444909698 -344.444909698 Force two-norm initial, final = 1.24237 1.19691e-10 Force max component initial, final = 1.13058 7.23525e-11 Final line search alpha, max atom move = 1 7.23525e-11 Iterations, force evaluations = 815 1630 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.771 | 15.771 | 15.771 | 0.0 | 89.80 Neigh | 0.72266 | 0.72266 | 0.72266 | 0.0 | 4.11 Comm | 0.23685 | 0.23685 | 0.23685 | 0.0 | 1.35 Output | 0.00030184 | 0.00030184 | 0.00030184 | 0.0 | 0.00 Modify | 0.02209 | 0.02209 | 0.02209 | 0.0 | 0.13 Other | | 0.8098 | | | 4.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5708 ave 5708 max 5708 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35822 ave 35822 max 35822 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35822 Ave neighs/atom = 308.81 Neighbor list builds = 111 Dangerous builds = 73 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 570470 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 570470 -344.56507 -344.56507 -207.35152 268.31414 -25.964208 -864.40449 -344.56507 0 570500 -344.56937 -344.56937 -11.148555 41.701119 -125.09406 49.947278 -344.56937 0 570600 -344.56977 -344.56977 -2.904434 -3.4440991 0.23971435 -5.5089172 -344.56977 0 570700 -344.56978 -344.56978 1.8784667 1.4738617 -2.9860316 7.1475701 -344.56978 0 570800 -344.56978 -344.56978 0.80615225 1.2114561 0.25021949 0.95678111 -344.56978 0 570900 -344.56978 -344.56978 0.22241506 0.32941824 0.17042546 0.16740147 -344.56978 0 571000 -344.56978 -344.56978 0.053112772 -0.10805673 0.10644801 0.16094703 -344.56978 0 571100 -344.56978 -344.56978 0.0090004023 0.010544373 -0.02872825 0.045185084 -344.56978 0 571200 -344.56978 -344.56978 -0.0054484492 0.058834915 -0.040620311 -0.034559952 -344.56978 0 571300 -344.56978 -344.56978 -0.0035618852 0.0082068102 -0.0026786785 -0.016213787 -344.56978 0 571400 -344.56978 -344.56978 -0.0012208222 -0.0083829416 0.016794507 -0.012074032 -344.56978 0 571500 -344.56978 -344.56978 0.0048257818 0.005397459 0.0067494334 0.0023304529 -344.56978 0 571600 -344.56978 -344.56978 7.5261598e-05 4.7732749e-05 0.00011077581 6.7276238e-05 -344.56978 0 571700 -344.56978 -344.56978 -3.0801495e-09 1.201397e-09 -1.1776968e-08 1.3351226e-09 -344.56978 0 571740 -344.56978 -344.56978 1.5044268e-09 1.0651412e-08 7.2925989e-09 -1.343073e-08 -344.56978 0 Loop time of 26.9184 on 1 procs for 1270 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -344.565066118 -344.569782429 -344.569782429 Force two-norm initial, final = 1.15142 3.4944e-11 Force max component initial, final = 1.06099 1.64878e-11 Final line search alpha, max atom move = 1 1.64878e-11 Iterations, force evaluations = 1270 2540 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.362 | 24.362 | 24.362 | 0.0 | 90.50 Neigh | 0.77088 | 0.77088 | 0.77088 | 0.0 | 2.86 Comm | 0.53325 | 0.53325 | 0.53325 | 0.0 | 1.98 Output | 0.00050092 | 0.00050092 | 0.00050092 | 0.0 | 0.00 Modify | 0.023107 | 0.023107 | 0.023107 | 0.0 | 0.09 Other | | 1.229 | | | 4.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5716 ave 5716 max 5716 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35854 ave 35854 max 35854 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35854 Ave neighs/atom = 309.086 Neighbor list builds = 106 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 : 571740 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 571740 -344.66992 -344.66992 -166.05336 196.98327 5.1257139 -700.26906 -344.66992 0 571800 -344.67297 -344.67297 37.95364 83.439533 38.17571 -7.7543241 -344.67297 0 571900 -344.67314 -344.67314 2.4499491 -0.76893439 -10.377564 18.496346 -344.67314 0 572000 -344.67315 -344.67315 0.97183388 2.3690342 3.2238775 -2.6774101 -344.67315 0 572100 -344.67315 -344.67315 1.6484613 1.6096651 0.57596182 2.7597569 -344.67315 0 572200 -344.67315 -344.67315 -0.16113569 -0.15737295 -0.29328301 -0.032751102 -344.67315 0 572300 -344.67315 -344.67315 0.0077212922 -0.00042924994 -0.00078348053 0.024376607 -344.67315 0 572400 -344.67315 -344.67315 0.0066010445 0.0078362813 0.0059246766 0.0060421757 -344.67315 0 572500 -344.67315 -344.67315 0.000195119 0.00011430068 0.00012667092 0.00034438539 -344.67315 0 572510 -344.67315 -344.67315 1.5249411e-05 -0.0005061523 0.00052845831 2.3442221e-05 -344.67315 0 Loop time of 16.8886 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 = -344.669917955 -344.673148179 -344.673148179 Force two-norm initial, final = 0.926989 9.01989e-07 Force max component initial, final = 0.859319 6.48391e-07 Final line search alpha, max atom move = 1 6.48391e-07 Iterations, force evaluations = 770 1540 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.88 | 14.88 | 14.88 | 0.0 | 88.11 Neigh | 0.97514 | 0.97514 | 0.97514 | 0.0 | 5.77 Comm | 0.26187 | 0.26187 | 0.26187 | 0.0 | 1.55 Output | 0.00028419 | 0.00028419 | 0.00028419 | 0.0 | 0.00 Modify | 0.0016563 | 0.0016563 | 0.0016563 | 0.0 | 0.01 Other | | 0.7699 | | | 4.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5716 ave 5716 max 5716 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35858 ave 35858 max 35858 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35858 Ave neighs/atom = 309.121 Neighbor list builds = 145 Dangerous builds = 83 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 572510 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 572510 -344.74351 -344.74351 -109.86525 102.22847 41.180132 -473.00435 -344.74351 0 572600 -344.74504 -344.74504 -5.003858 -6.6471239 1.2437344 -9.6081846 -344.74504 0 572700 -344.74505 -344.74505 -1.3209616 -0.59617283 -3.5028719 0.13615988 -344.74505 0 572800 -344.74505 -344.74505 -0.094941466 0.57789701 0.36106826 -1.2237897 -344.74505 0 572900 -344.74505 -344.74505 -0.60736629 0.40813865 -0.18790947 -2.0423281 -344.74505 0 573000 -344.74505 -344.74505 -0.021300914 -0.14993984 0.12416531 -0.03812821 -344.74505 0 573100 -344.74505 -344.74505 -0.00012365144 -0.00036958553 -0.00029421682 0.00029284804 -344.74505 0 573200 -344.74505 -344.74505 -2.0790218e-05 -9.4162047e-05 -1.4794293e-05 4.6585685e-05 -344.74505 0 573300 -344.74505 -344.74505 -1.3240477e-09 -1.8606465e-08 3.7549935e-09 1.0879329e-08 -344.74505 0 573383 -344.74505 -344.74505 1.4833507e-09 8.632765e-09 -5.2204643e-10 -3.6606664e-09 -344.74505 0 Loop time of 18.3582 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 = -344.743514016 -344.74505357 -344.74505357 Force two-norm initial, final = 0.621057 1.92683e-11 Force max component initial, final = 0.580324 1.0589e-11 Final line search alpha, max atom move = 1 1.0589e-11 Iterations, force evaluations = 873 1746 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.897 | 16.897 | 16.897 | 0.0 | 92.04 Neigh | 0.35779 | 0.35779 | 0.35779 | 0.0 | 1.95 Comm | 0.35107 | 0.35107 | 0.35107 | 0.0 | 1.91 Output | 0.00031018 | 0.00031018 | 0.00031018 | 0.0 | 0.00 Modify | 0.022216 | 0.022216 | 0.022216 | 0.0 | 0.12 Other | | 0.7301 | | | 3.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5716 ave 5716 max 5716 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35870 ave 35870 max 35870 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35870 Ave neighs/atom = 309.224 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 : 573383 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 573383 -344.77767 -344.77767 -54.160415 -12.795811 72.810095 -222.49553 -344.77767 0 573400 -344.77796 -344.77796 -26.435873 29.588581 -40.616724 -68.279476 -344.77796 0 573500 -344.77803 -344.77803 -0.46767572 0.94253532 -0.98878785 -1.3567746 -344.77803 0 573600 -344.77803 -344.77803 -0.24671533 -0.17822881 -0.18290454 -0.37901264 -344.77803 0 573700 -344.77803 -344.77803 -0.39396813 -0.16164125 -0.26965002 -0.75061312 -344.77803 0 573800 -344.77803 -344.77803 -0.029415557 0.0034464422 0.0080644356 -0.099757549 -344.77803 0 573841 -344.77803 -344.77803 -0.023018818 0.021801314 -0.018323436 -0.072534331 -344.77803 0 Loop time of 9.78194 on 1 procs for 458 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -344.777668832 -344.778032333 -344.778032333 Force two-norm initial, final = 0.299891 9.84385e-05 Force max component initial, final = 0.272945 8.89851e-05 Final line search alpha, max atom move = 1 8.89851e-05 Iterations, force evaluations = 458 916 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.8355 | 8.8355 | 8.8355 | 0.0 | 90.33 Neigh | 0.31996 | 0.31996 | 0.31996 | 0.0 | 3.27 Comm | 0.14929 | 0.14929 | 0.14929 | 0.0 | 1.53 Output | 0.00017309 | 0.00017309 | 0.00017309 | 0.0 | 0.00 Modify | 0.00098372 | 0.00098372 | 0.00098372 | 0.0 | 0.01 Other | | 0.476 | | | 4.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5716 ave 5716 max 5716 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35866 ave 35866 max 35866 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35866 Ave neighs/atom = 309.19 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 : 573841 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 573841 -344.76927 -344.76927 9.3016716 -138.62653 109.0707 57.460841 -344.76927 0 573900 -344.76934 -344.76934 2.2853611 7.0709297 3.1921996 -3.4070461 -344.76934 0 574000 -344.76935 -344.76935 2.531473 3.791732 4.1486254 -0.34593856 -344.76935 0 574100 -344.76935 -344.76935 -0.22717807 -0.28360041 0.038515615 -0.43644942 -344.76935 0 574200 -344.76935 -344.76935 -0.0058101536 0.3501743 0.037406439 -0.4050112 -344.76935 0 574300 -344.76935 -344.76935 -0.028185892 -0.050805182 -0.0081328929 -0.0256196 -344.76935 0 574400 -344.76935 -344.76935 -0.00016696944 -0.0006168668 0.00027095072 -0.00015499224 -344.76935 0 574443 -344.76935 -344.76935 0.00029645102 -0.00026448368 0.00073758473 0.00041625201 -344.76935 0 Loop time of 12.4812 on 1 procs for 602 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -344.76927303 -344.769349436 -344.769349436 Force two-norm initial, final = 0.230364 1.09258e-06 Force max component initial, final = 0.170049 9.04706e-07 Final line search alpha, max atom move = 1 9.04706e-07 Iterations, force evaluations = 602 1204 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.511 | 11.511 | 11.511 | 0.0 | 92.22 Neigh | 0.15713 | 0.15713 | 0.15713 | 0.0 | 1.26 Comm | 0.16807 | 0.16807 | 0.16807 | 0.0 | 1.35 Output | 0.00020909 | 0.00020909 | 0.00020909 | 0.0 | 0.00 Modify | 0.021639 | 0.021639 | 0.021639 | 0.0 | 0.17 Other | | 0.6234 | | | 5.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5724 ave 5724 max 5724 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35870 ave 35870 max 35870 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35870 Ave neighs/atom = 309.224 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 : 574443 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 574443 -344.72141 -344.72141 79.776233 -240.80024 140.98653 339.14241 -344.72141 0 574500 -344.72216 -344.72216 -4.2389744 -7.2009944 -1.6634472 -3.8524817 -344.72216 0 574600 -344.72219 -344.72219 1.544267 1.3712752 1.7088623 1.5526634 -344.72219 0 574700 -344.72219 -344.72219 0.39126541 0.442061 0.15139018 0.58034504 -344.72219 0 574800 -344.72219 -344.72219 -0.033113977 -0.065011253 0.10322218 -0.13755285 -344.72219 0 574900 -344.72219 -344.72219 -0.029864646 -0.055967488 -0.018054245 -0.015572205 -344.72219 0 575000 -344.72219 -344.72219 0.018294254 0.015160529 0.00054738347 0.039174851 -344.72219 0 575050 -344.72219 -344.72219 0.0005595536 0.0013493368 0.0002993512 2.997281e-05 -344.72219 0 Loop time of 13.0207 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 = -344.721408593 -344.722187666 -344.722187666 Force two-norm initial, final = 0.552321 1.71627e-06 Force max component initial, final = 0.416021 1.65567e-06 Final line search alpha, max atom move = 1 1.65567e-06 Iterations, force evaluations = 607 1214 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.717 | 11.717 | 11.717 | 0.0 | 89.98 Neigh | 0.50002 | 0.50002 | 0.50002 | 0.0 | 3.84 Comm | 0.3201 | 0.3201 | 0.3201 | 0.0 | 2.46 Output | 0.00022674 | 0.00022674 | 0.00022674 | 0.0 | 0.00 Modify | 0.001265 | 0.001265 | 0.001265 | 0.0 | 0.01 Other | | 0.4825 | | | 3.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5724 ave 5724 max 5724 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35874 ave 35874 max 35874 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35874 Ave neighs/atom = 309.259 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 : 575050 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 575050 -344.64239 -344.64239 130.04108 -325.64746 167.33615 548.43453 -344.64239 0 575100 -344.64426 -344.64426 8.4264707 34.814354 -7.9710247 -1.5639172 -344.64426 0 575200 -344.64434 -344.64434 -1.3354128 0.54199129 -2.4439486 -2.1042811 -344.64434 0 575300 -344.64434 -344.64434 0.47228482 0.83424388 1.2602786 -0.67766807 -344.64434 0 575400 -344.64434 -344.64434 0.13414334 0.11638803 0.16861905 0.11742293 -344.64434 0 575500 -344.64434 -344.64434 -0.14240664 -0.15700039 -0.05069362 -0.2195259 -344.64434 0 575600 -344.64434 -344.64434 -0.00068016021 -0.0025986327 -0.0022186892 0.0027768413 -344.64434 0 575700 -344.64434 -344.64434 -6.0924733e-05 3.5514172e-06 -0.00010866337 -7.7662247e-05 -344.64434 0 575800 -344.64434 -344.64434 2.1287948e-07 -3.4284055e-05 -3.4199813e-05 6.9122506e-05 -344.64434 0 575844 -344.64434 -344.64434 5.0773139e-08 6.1540529e-08 4.7639302e-08 4.3139585e-08 -344.64434 0 Loop time of 17.1378 on 1 procs for 794 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -344.642387659 -344.644340062 -344.644340062 Force two-norm initial, final = 0.833049 1.13094e-10 Force max component initial, final = 0.672815 7.55271e-11 Final line search alpha, max atom move = 1 7.55271e-11 Iterations, force evaluations = 794 1588 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.542 | 15.542 | 15.542 | 0.0 | 90.69 Neigh | 0.60889 | 0.60889 | 0.60889 | 0.0 | 3.55 Comm | 0.29199 | 0.29199 | 0.29199 | 0.0 | 1.70 Output | 0.00029302 | 0.00029302 | 0.00029302 | 0.0 | 0.00 Modify | 0.001699 | 0.001699 | 0.001699 | 0.0 | 0.01 Other | | 0.6927 | | | 4.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5724 ave 5724 max 5724 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35890 ave 35890 max 35890 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35890 Ave neighs/atom = 309.397 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 : 575844 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 575844 -344.54282 -344.54282 171.02493 -382.04796 181.14972 713.97302 -344.54282 0 575900 -344.54588 -344.54588 -32.084737 14.623068 -64.045099 -46.832181 -344.54588 0 576000 -344.54595 -344.54595 -1.4486793 2.0825764 -0.052524754 -6.3760896 -344.54595 0 576100 -344.54596 -344.54596 0.22300919 1.9096164 1.2817038 -2.5222927 -344.54596 0 576200 -344.54596 -344.54596 -0.078073942 -0.19788138 -0.13514185 0.098801405 -344.54596 0 576300 -344.54596 -344.54596 0.014902629 -0.033462281 -0.092726284 0.17089645 -344.54596 0 576400 -344.54596 -344.54596 -0.12130992 0.020832986 -0.13414663 -0.25061613 -344.54596 0 576500 -344.54596 -344.54596 0.067248398 0.10029005 0.067303431 0.034151718 -344.54596 0 576600 -344.54596 -344.54596 -0.0160744 -0.025484335 -0.028237732 0.0054988664 -344.54596 0 576700 -344.54596 -344.54596 -1.5911789e-06 -1.7375765e-06 1.668911e-07 -3.2028512e-06 -344.54596 0 576800 -344.54596 -344.54596 -4.3678262e-09 1.0547485e-08 -4.6158604e-08 2.250764e-08 -344.54596 0 576900 -344.54596 -344.54596 4.3532741e-09 8.9951804e-09 1.8191796e-09 2.2454624e-09 -344.54596 0 576936 -344.54596 -344.54596 7.4438498e-09 5.3728124e-09 5.2628573e-09 1.169588e-08 -344.54596 0 Loop time of 23.7574 on 1 procs for 1092 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -344.542819281 -344.545962378 -344.545962378 Force two-norm initial, final = 1.04898 1.72064e-11 Force max component initial, final = 0.876017 1.43485e-11 Final line search alpha, max atom move = 1 1.43485e-11 Iterations, force evaluations = 1092 2184 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.824 | 20.824 | 20.824 | 0.0 | 87.65 Neigh | 1.15 | 1.15 | 1.15 | 0.0 | 4.84 Comm | 0.60815 | 0.60815 | 0.60815 | 0.0 | 2.56 Output | 0.00046015 | 0.00046015 | 0.00046015 | 0.0 | 0.00 Modify | 0.022762 | 0.022762 | 0.022762 | 0.0 | 0.10 Other | | 1.152 | | | 4.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5724 ave 5724 max 5724 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35878 ave 35878 max 35878 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35878 Ave neighs/atom = 309.293 Neighbor list builds = 172 Dangerous builds = 99 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 576936 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 576936 -344.43402 -344.43402 181.07659 -413.29246 179.98794 776.53429 -344.43402 0 577000 -344.43762 -344.43762 0.15494599 -29.400684 22.899136 6.9663854 -344.43762 0 577100 -344.43771 -344.43771 -0.044987505 -0.67849291 1.6331338 -1.0896034 -344.43771 0 577200 -344.43771 -344.43771 0.2725062 0.88683155 1.3505207 -1.4198337 -344.43771 0 577300 -344.43771 -344.43771 -0.097093488 0.041631303 -0.087502861 -0.24540891 -344.43771 0 577400 -344.43771 -344.43771 -0.089994556 -0.13720538 -0.31818565 0.18540736 -344.43771 0 577500 -344.43771 -344.43771 -0.047212237 -0.25505693 0.028213574 0.085206648 -344.43771 0 577600 -344.43771 -344.43771 -0.061685253 -0.043000336 -0.029173277 -0.11288215 -344.43771 0 577700 -344.43771 -344.43771 -0.076945281 -0.070472671 0.075339631 -0.2357028 -344.43771 0 577800 -344.43771 -344.43771 0.0067197634 0.0049251646 0.010755685 0.0044784406 -344.43771 0 577842 -344.43771 -344.43771 0.0031108496 0.00080879967 0.0059871327 0.0025366165 -344.43771 0 Loop time of 19.2194 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 = -344.434022343 -344.437714878 -344.437714878 Force two-norm initial, final = 1.13659 8.10306e-06 Force max component initial, final = 0.952956 7.34771e-06 Final line search alpha, max atom move = 1 7.34771e-06 Iterations, force evaluations = 906 1812 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.294 | 17.294 | 17.294 | 0.0 | 89.98 Neigh | 0.60612 | 0.60612 | 0.60612 | 0.0 | 3.15 Comm | 0.32227 | 0.32227 | 0.32227 | 0.0 | 1.68 Output | 0.00032306 | 0.00032306 | 0.00032306 | 0.0 | 0.00 Modify | 0.0019269 | 0.0019269 | 0.0019269 | 0.0 | 0.01 Other | | 0.9946 | | | 5.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5724 ave 5724 max 5724 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35838 ave 35838 max 35838 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35838 Ave neighs/atom = 308.948 Neighbor list builds = 84 Dangerous builds = 47 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 577842 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 577842 -344.32523 -344.32523 188.17617 -395.94346 162.70687 797.76511 -344.32523 0 577900 -344.32883 -344.32883 -46.411211 -53.045893 -146.13524 59.947497 -344.32883 0 578000 -344.32896 -344.32896 2.7447861 -2.2956415 11.790567 -1.2605671 -344.32896 0 578100 -344.32896 -344.32896 0.50767711 0.53846367 0.096685855 0.88788182 -344.32896 0 578200 -344.32896 -344.32896 -0.013142576 -0.017345619 -0.091060309 0.068978199 -344.32896 0 578300 -344.32896 -344.32896 0.082724408 0.16889446 0.020915833 0.058362931 -344.32896 0 578400 -344.32896 -344.32896 0.0010252872 -0.002900446 0.0036185489 0.0023577586 -344.32896 0 578403 -344.32896 -344.32896 0.020400261 0.01452839 0.0096691892 0.037003205 -344.32896 0 Loop time of 12.6965 on 1 procs for 561 steps with 116 atoms 95.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -344.325225211 -344.328961223 -344.328961223 Force two-norm initial, final = 1.14624 5.08192e-05 Force max component initial, final = 0.979206 4.54135e-05 Final line search alpha, max atom move = 1 4.54135e-05 Iterations, force evaluations = 561 1122 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.332 | 11.332 | 11.332 | 0.0 | 89.26 Neigh | 0.57935 | 0.57935 | 0.57935 | 0.0 | 4.56 Comm | 0.17493 | 0.17493 | 0.17493 | 0.0 | 1.38 Output | 0.0002358 | 0.0002358 | 0.0002358 | 0.0 | 0.00 Modify | 0.021525 | 0.021525 | 0.021525 | 0.0 | 0.17 Other | | 0.5881 | | | 4.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5716 ave 5716 max 5716 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35810 ave 35810 max 35810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35810 Ave neighs/atom = 308.707 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 : 578403 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 578403 -344.22444 -344.22444 167.86723 -375.94182 144.42192 735.1216 -344.22444 0 578500 -344.22755 -344.22755 18.610554 23.636842 20.810117 11.384703 -344.22755 0 578600 -344.22763 -344.22763 -3.9614541 -15.312598 -6.8852981 10.313534 -344.22763 0 578700 -344.22763 -344.22763 1.3258573 1.0704134 2.5570643 0.35009409 -344.22763 0 578800 -344.22763 -344.22763 1.1036009 1.237881 -2.4684219 4.5413437 -344.22763 0 578900 -344.22763 -344.22763 -0.26629151 -0.054060205 -0.65363116 -0.09118316 -344.22763 0 579000 -344.22763 -344.22763 -0.072061815 -0.0192224 -0.061427852 -0.13553519 -344.22763 0 579100 -344.22763 -344.22763 -0.00033906475 -0.00010627702 -0.00025874644 -0.00065217079 -344.22763 0 579125 -344.22763 -344.22763 -0.00059161651 -0.00059942761 -0.00052879585 -0.00064662606 -344.22763 0 Loop time of 17.3454 on 1 procs for 722 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 = -344.224441136 -344.227633101 -344.227633101 Force two-norm initial, final = 1.06172 1.26979e-06 Force max component initial, final = 0.902506 7.93774e-07 Final line search alpha, max atom move = 1 7.93774e-07 Iterations, force evaluations = 722 1444 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.859 | 13.859 | 13.859 | 0.0 | 79.90 Neigh | 1.9137 | 1.9137 | 1.9137 | 0.0 | 11.03 Comm | 0.59237 | 0.59237 | 0.59237 | 0.0 | 3.42 Output | 0.00030112 | 0.00030112 | 0.00030112 | 0.0 | 0.00 Modify | 0.0015936 | 0.0015936 | 0.0015936 | 0.0 | 0.01 Other | | 0.9781 | | | 5.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5732 ave 5732 max 5732 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35814 ave 35814 max 35814 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35814 Ave neighs/atom = 308.741 Neighbor list builds = 274 Dangerous builds = 194 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 579125 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 579125 -344.13741 -344.13741 155.46759 -319.2872 127.71691 657.97306 -344.13741 0 579200 -344.13983 -344.13983 -3.6880262 14.816769 -1.8448327 -24.036015 -344.13983 0 579300 -344.13989 -344.13989 -0.14715225 -0.9155059 1.1765768 -0.70252759 -344.13989 0 579400 -344.13989 -344.13989 0.33789444 0.20394105 0.27228856 0.53745372 -344.13989 0 579500 -344.13989 -344.13989 0.039728986 -0.0083386574 0.0098949858 0.11763063 -344.13989 0 579600 -344.13989 -344.13989 -0.017674524 -1.9746482e-06 -0.085614373 0.032592776 -344.13989 0 579700 -344.13989 -344.13989 -0.002662267 0.0057520435 -0.019556782 0.0058179376 -344.13989 0 579800 -344.13989 -344.13989 0.0062507128 0.0057912586 0.0024101928 0.010550687 -344.13989 0 579900 -344.13989 -344.13989 -2.8291832e-05 -3.1048215e-05 -2.9042147e-05 -2.4785133e-05 -344.13989 0 580000 -344.13989 -344.13989 1.6511319e-09 -9.6308822e-09 1.9066909e-08 -4.4826315e-09 -344.13989 0 580034 -344.13989 -344.13989 9.1725755e-10 3.4117601e-09 -3.1754867e-09 2.5154993e-09 -344.13989 0 Loop time of 19.6475 on 1 procs for 909 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 = -344.137413759 -344.139890343 -344.139890343 Force two-norm initial, final = 0.939587 1.85366e-11 Force max component initial, final = 0.807949 4.19097e-12 Final line search alpha, max atom move = 1 4.19097e-12 Iterations, force evaluations = 909 1818 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.541 | 17.541 | 17.541 | 0.0 | 89.28 Neigh | 0.69512 | 0.69512 | 0.69512 | 0.0 | 3.54 Comm | 0.54765 | 0.54765 | 0.54765 | 0.0 | 2.79 Output | 0.00031209 | 0.00031209 | 0.00031209 | 0.0 | 0.00 Modify | 0.0019476 | 0.0019476 | 0.0019476 | 0.0 | 0.01 Other | | 0.8614 | | | 4.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5724 ave 5724 max 5724 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35798 ave 35798 max 35798 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35798 Ave neighs/atom = 308.603 Neighbor list builds = 92 Dangerous builds = 54 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 580034 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 580034 -344.06823 -344.06823 120.47101 -256.231 97.518574 520.12545 -344.06823 0 580100 -344.06975 -344.06975 -17.620756 0.48292201 -13.974836 -39.370353 -344.06975 0 580200 -344.06978 -344.06978 0.25629746 3.1738078 1.8334627 -4.2383781 -344.06978 0 580300 -344.06978 -344.06978 -0.51264643 -1.8007225 -2.2386966 2.5014798 -344.06978 0 580400 -344.06978 -344.06978 0.16384475 -2.3630301 1.275667 1.5788973 -344.06978 0 580500 -344.06978 -344.06978 -0.35005751 0.014701207 -0.64080395 -0.4240698 -344.06978 0 580600 -344.06978 -344.06978 -0.030906764 0.16050081 -0.18563658 -0.067584526 -344.06978 0 580700 -344.06978 -344.06978 0.064643056 0.17757731 0.03913109 -0.02277923 -344.06978 0 580800 -344.06978 -344.06978 -0.029979675 -0.024350228 -0.01976825 -0.045820547 -344.06978 0 580900 -344.06978 -344.06978 0.01005528 -0.0012049884 0.0032257848 0.028145043 -344.06978 0 580904 -344.06978 -344.06978 -0.0079316205 -0.021751529 -0.0093259522 0.0072826198 -344.06978 0 Loop time of 18.3993 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 = -344.068228298 -344.069781633 -344.069781633 Force two-norm initial, final = 0.744572 3.14842e-05 Force max component initial, final = 0.638803 2.67223e-05 Final line search alpha, max atom move = 1 2.67223e-05 Iterations, force evaluations = 870 1740 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.416 | 16.416 | 16.416 | 0.0 | 89.22 Neigh | 0.50922 | 0.50922 | 0.50922 | 0.0 | 2.77 Comm | 0.26646 | 0.26646 | 0.26646 | 0.0 | 1.45 Output | 0.020675 | 0.020675 | 0.020675 | 0.0 | 0.11 Modify | 0.0018198 | 0.0018198 | 0.0018198 | 0.0 | 0.01 Other | | 1.186 | | | 6.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5724 ave 5724 max 5724 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35814 ave 35814 max 35814 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35814 Ave neighs/atom = 308.741 Neighbor list builds = 86 Dangerous builds = 51 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 580904 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 580904 -344.01917 -344.01917 91.523161 -174.1935 68.033049 380.72994 -344.01917 0 581000 -344.01995 -344.01995 -24.152176 -27.791222 -31.792478 -12.872828 -344.01995 0 581100 -344.01997 -344.01997 -2.956401 -3.3303933 -3.6471189 -1.8916907 -344.01997 0 581200 -344.01997 -344.01997 -0.080055347 -0.32375887 0.31502094 -0.23142812 -344.01997 0 581300 -344.01997 -344.01997 -0.04390995 -0.25232356 -0.13901846 0.25961217 -344.01997 0 581400 -344.01997 -344.01997 -0.20301619 -0.027154136 -0.094550765 -0.48734367 -344.01997 0 581500 -344.01997 -344.01997 -0.15841848 -0.02422452 0.0096733486 -0.46070427 -344.01997 0 581600 -344.01997 -344.01997 -0.0074531312 0.020747198 0.02315954 -0.066266132 -344.01997 0 581700 -344.01997 -344.01997 0.022822223 0.010130858 -0.077519594 0.13585541 -344.01997 0 581764 -344.01997 -344.01997 0.049912078 0.035630635 0.027033037 0.087072561 -344.01997 0 Loop time of 18.2979 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 = -344.019165524 -344.019972308 -344.019972308 Force two-norm initial, final = 0.536921 0.00012048 Force max component initial, final = 0.467669 0.00010695 Final line search alpha, max atom move = 1 0.00010695 Iterations, force evaluations = 860 1720 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.364 | 16.364 | 16.364 | 0.0 | 89.43 Neigh | 0.65696 | 0.65696 | 0.65696 | 0.0 | 3.59 Comm | 0.37661 | 0.37661 | 0.37661 | 0.0 | 2.06 Output | 0.00028396 | 0.00028396 | 0.00028396 | 0.0 | 0.00 Modify | 0.038331 | 0.038331 | 0.038331 | 0.0 | 0.21 Other | | 0.8619 | | | 4.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5724 ave 5724 max 5724 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35806 ave 35806 max 35806 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35806 Ave neighs/atom = 308.672 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 : 581764 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 581764 -343.99187 -343.99187 42.552195 -101.34961 31.950023 197.05617 -343.99187 0 581800 -343.99211 -343.99211 -3.528415 -17.605095 -8.3142763 15.334127 -343.99211 0 581900 -343.99212 -343.99212 -0.16258165 0.12279232 0.97991781 -1.5904551 -343.99212 0 582000 -343.99212 -343.99212 -2.0340301 -1.7677892 -2.0893055 -2.2449958 -343.99212 0 582100 -343.99212 -343.99212 -1.1240414 -0.78145314 -0.57275099 -2.0179202 -343.99212 0 582200 -343.99212 -343.99212 -0.15440118 -1.0112734 -0.54764768 1.0957175 -343.99212 0 582300 -343.99213 -343.99213 0.20176803 0.056911132 0.008337022 0.54005594 -343.99213 0 582400 -343.99213 -343.99213 0.15643391 0.022779262 0.015951925 0.43057055 -343.99213 0 582500 -343.99213 -343.99213 -0.051639619 -0.093387604 -0.088803904 0.027272651 -343.99213 0 582524 -343.99213 -343.99213 -0.023164953 -0.028975475 -0.026169881 -0.014349504 -343.99213 0 Loop time of 15.8235 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 = -343.991873376 -343.992125032 -343.992125032 Force two-norm initial, final = 0.284364 5.71044e-05 Force max component initial, final = 0.242079 3.56006e-05 Final line search alpha, max atom move = 1 3.56006e-05 Iterations, force evaluations = 760 1520 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.609 | 14.609 | 14.609 | 0.0 | 92.32 Neigh | 0.1231 | 0.1231 | 0.1231 | 0.0 | 0.78 Comm | 0.36878 | 0.36878 | 0.36878 | 0.0 | 2.33 Output | 0.00032496 | 0.00032496 | 0.00032496 | 0.0 | 0.00 Modify | 0.0016072 | 0.0016072 | 0.0016072 | 0.0 | 0.01 Other | | 0.7207 | | | 4.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5724 ave 5724 max 5724 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35822 ave 35822 max 35822 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35822 Ave neighs/atom = 308.81 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 : 582524 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 582524 -343.98742 -343.98742 1.9095576 -24.295416 1.1158528 28.908236 -343.98742 0 582600 -343.98744 -343.98744 4.9297243 4.9728681 4.2111389 5.6051659 -343.98744 0 582700 -343.98744 -343.98744 0.18370032 1.1279679 0.82807865 -1.4049456 -343.98744 0 582800 -343.98744 -343.98744 -0.96371643 -0.74636454 -1.153192 -0.99159277 -343.98744 0 582900 -343.98744 -343.98744 -0.10571013 -0.179374 -0.048839692 -0.088916696 -343.98744 0 583000 -343.98744 -343.98744 -0.018595192 0.0049380771 -0.0088616148 -0.051862039 -343.98744 0 583100 -343.98744 -343.98744 0.019624257 -0.0094992588 -0.0014072619 0.069779291 -343.98744 0 583200 -343.98744 -343.98744 -0.0044267267 -0.014572748 -0.0073369686 0.0086295369 -343.98744 0 583300 -343.98744 -343.98744 0.0077132847 -0.036613454 0.011171512 0.048581795 -343.98744 0 583310 -343.98744 -343.98744 -0.01137497 -0.00082483952 -0.024250977 -0.0090490943 -343.98744 0 Loop time of 16.2174 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 = energy tolerance Energy initial, next-to-last, final = -343.987419013 -343.987438693 -343.987438693 Force two-norm initial, final = 0.050564 3.82404e-05 Force max component initial, final = 0.0355134 2.9792e-05 Final line search alpha, max atom move = 1 2.9792e-05 Iterations, force evaluations = 786 1572 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.963 | 14.963 | 14.963 | 0.0 | 92.26 Neigh | 0.046015 | 0.046015 | 0.046015 | 0.0 | 0.28 Comm | 0.28022 | 0.28022 | 0.28022 | 0.0 | 1.73 Output | 0.00027537 | 0.00027537 | 0.00027537 | 0.0 | 0.00 Modify | 0.022012 | 0.022012 | 0.022012 | 0.0 | 0.14 Other | | 0.9061 | | | 5.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5716 ave 5716 max 5716 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35802 ave 35802 max 35802 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35802 Ave neighs/atom = 308.638 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 : 583310 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 583310 -344.00596 -344.00596 -34.242126 66.293915 -20.321929 -148.69836 -344.00596 0 583400 -344.00608 -344.00608 -1.3370862 0.82088731 -1.9707298 -2.8614161 -344.00608 0 583500 -344.00609 -344.00609 -0.11455058 -2.0690953 -0.65128786 2.3767314 -344.00609 0 583600 -344.00609 -344.00609 -0.08268504 0.41302594 -0.89211998 0.23103892 -344.00609 0 583668 -344.00609 -344.00609 -0.0016051057 -0.0028351251 -0.075470529 0.073490337 -344.00609 0 Loop time of 7.79593 on 1 procs for 358 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 = -344.005963406 -344.006086206 -344.006086206 Force two-norm initial, final = 0.207521 0.000168421 Force max component initial, final = 0.182675 9.27193e-05 Final line search alpha, max atom move = 0.25 2.31798e-05 Iterations, force evaluations = 358 718 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.9267 | 6.9267 | 6.9267 | 0.0 | 88.85 Neigh | 0.41764 | 0.41764 | 0.41764 | 0.0 | 5.36 Comm | 0.16468 | 0.16468 | 0.16468 | 0.0 | 2.11 Output | 0.00010514 | 0.00010514 | 0.00010514 | 0.0 | 0.00 Modify | 0.00077581 | 0.00077581 | 0.00077581 | 0.0 | 0.01 Other | | 0.2861 | | | 3.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5716 ave 5716 max 5716 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35786 ave 35786 max 35786 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35786 Ave neighs/atom = 308.5 Neighbor list builds = 58 Dangerous builds = 35 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 583668 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 583668 -344.0469 -344.0469 -66.462105 148.71571 -51.669934 -296.43209 -344.0469 0 583700 -344.04738 -344.04738 -2.1663744 -3.4090497 12.061048 -15.151122 -344.04738 0 583800 -344.04742 -344.04742 1.0276477 4.3275866 -8.4097348 7.1650912 -344.04742 0 583900 -344.04743 -344.04743 -0.82926088 -0.5359639 -1.2633581 -0.6884606 -344.04743 0 584000 -344.04743 -344.04743 -0.039639689 -0.77058548 0.37293223 0.27873418 -344.04743 0 584100 -344.04743 -344.04743 -0.095523745 0.0022559162 -0.32062923 0.031802079 -344.04743 0 584200 -344.04743 -344.04743 -0.21651608 -0.34972092 -0.23595377 -0.063873547 -344.04743 0 584300 -344.04743 -344.04743 -0.020500045 -0.029944308 -0.010192811 -0.021363015 -344.04743 0 584400 -344.04743 -344.04743 7.5939847e-06 -0.00012738595 -0.00018668203 0.00033684993 -344.04743 0 584415 -344.04743 -344.04743 1.5509765e-05 0.00084411441 0.00030131224 -0.0010988973 -344.04743 0 Loop time of 15.9304 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 = -344.046901524 -344.047426759 -344.047426759 Force two-norm initial, final = 0.425118 1.89556e-06 Force max component initial, final = 0.364167 1.35005e-06 Final line search alpha, max atom move = 1 1.35005e-06 Iterations, force evaluations = 747 1494 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.257 | 14.257 | 14.257 | 0.0 | 89.49 Neigh | 0.58267 | 0.58267 | 0.58267 | 0.0 | 3.66 Comm | 0.29169 | 0.29169 | 0.29169 | 0.0 | 1.83 Output | 0.00028563 | 0.00028563 | 0.00028563 | 0.0 | 0.00 Modify | 0.03419 | 0.03419 | 0.03419 | 0.0 | 0.21 Other | | 0.765 | | | 4.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5708 ave 5708 max 5708 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35766 ave 35766 max 35766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35766 Ave neighs/atom = 308.328 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 : 584415 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 584415 -344.10872 -344.10872 -101.48783 220.46786 -78.602628 -446.32872 -344.10872 0 584500 -344.10989 -344.10989 -6.8234716 -15.432755 -4.3047889 -0.73287068 -344.10989 0 584600 -344.10991 -344.10991 -5.0250035 -6.8867776 7.3110806 -15.499314 -344.10991 0 584700 -344.10991 -344.10991 -0.3959211 -0.25194695 -0.29614519 -0.63967115 -344.10991 0 584800 -344.10991 -344.10991 0.056502318 0.056394598 0.011619017 0.10149334 -344.10991 0 584900 -344.10991 -344.10991 0.20129009 0.35946492 0.26484614 -0.020440796 -344.10991 0 585000 -344.10991 -344.10991 0.0022306314 0.034416378 0.030092604 -0.057817088 -344.10991 0 585100 -344.10991 -344.10991 -0.00050868617 0.00026354345 -0.00041713223 -0.0013724697 -344.10991 0 585200 -344.10991 -344.10991 -3.7367457e-07 -1.023284e-06 2.0735068e-07 -3.0509044e-07 -344.10991 0 585272 -344.10991 -344.10991 -8.7886266e-09 -1.1355608e-08 -8.0689787e-09 -6.9412928e-09 -344.10991 0 Loop time of 18.1189 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 = -344.108717608 -344.109907335 -344.109907335 Force two-norm initial, final = 0.638138 2.0938e-11 Force max component initial, final = 0.548271 1.39458e-11 Final line search alpha, max atom move = 1 1.39458e-11 Iterations, force evaluations = 857 1714 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.955 | 15.955 | 15.955 | 0.0 | 88.06 Neigh | 0.61075 | 0.61075 | 0.61075 | 0.0 | 3.37 Comm | 0.36406 | 0.36406 | 0.36406 | 0.0 | 2.01 Output | 0.0002811 | 0.0002811 | 0.0002811 | 0.0 | 0.00 Modify | 0.018064 | 0.018064 | 0.018064 | 0.0 | 0.10 Other | | 1.171 | | | 6.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5716 ave 5716 max 5716 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35787 ave 35787 max 35787 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35787 Ave neighs/atom = 308.509 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 : 585272 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 585272 -344.18911 -344.18911 -133.73289 284.31664 -109.82689 -575.68842 -344.18911 0 585300 -344.19097 -344.19097 -6.2305095 9.8223117 -8.587024 -19.926816 -344.19097 0 585400 -344.19112 -344.19112 -1.7527238 -3.0469573 -2.7570379 0.54582367 -344.19112 0 585500 -344.19112 -344.19112 1.5470646 2.0880006 2.0360877 0.51710544 -344.19112 0 585600 -344.19112 -344.19112 0.99535056 0.21788341 -0.11197686 2.8801451 -344.19112 0 585700 -344.19112 -344.19112 0.32483915 0.35233619 0.24896693 0.37321434 -344.19112 0 585800 -344.19112 -344.19112 0.32234322 0.36442763 0.22729225 0.37530979 -344.19112 0 585900 -344.19112 -344.19112 -0.0020904304 -0.0099448886 -0.057644613 0.06131821 -344.19112 0 586000 -344.19112 -344.19112 0.0011932697 -0.0097411842 0.014721244 -0.0014002507 -344.19112 0 586049 -344.19112 -344.19112 -6.2230401e-05 0.00014033784 -0.00022465824 -0.00010237081 -344.19112 0 Loop time of 16.321 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 = -344.189106588 -344.19112197 -344.19112197 Force two-norm initial, final = 0.82464 1.65066e-06 Force max component initial, final = 0.707086 4.6826e-07 Final line search alpha, max atom move = 1 4.6826e-07 Iterations, force evaluations = 777 1554 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.962 | 14.962 | 14.962 | 0.0 | 91.67 Neigh | 0.3651 | 0.3651 | 0.3651 | 0.0 | 2.24 Comm | 0.21004 | 0.21004 | 0.21004 | 0.0 | 1.29 Output | 0.00030875 | 0.00030875 | 0.00030875 | 0.0 | 0.00 Modify | 0.0016913 | 0.0016913 | 0.0016913 | 0.0 | 0.01 Other | | 0.7816 | | | 4.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5716 ave 5716 max 5716 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35776 ave 35776 max 35776 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35776 Ave neighs/atom = 308.414 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 : 586049 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 586049 -344.28481 -344.28481 -151.26222 346.85375 -126.28905 -674.35137 -344.28481 0 586100 -344.28754 -344.28754 -17.351227 -8.889012 -0.98858612 -42.176084 -344.28754 0 586200 -344.28762 -344.28762 -2.0722164 -1.3095129 -3.2124243 -1.6947122 -344.28762 0 586300 -344.28762 -344.28762 0.70749765 -0.18761342 -0.086578318 2.3966847 -344.28762 0 586400 -344.28762 -344.28762 0.24053133 0.08483296 0.14877537 0.48798566 -344.28762 0 586500 -344.28762 -344.28762 -0.31121091 -0.21330166 -0.51530745 -0.20502361 -344.28762 0 586600 -344.28762 -344.28762 0.022148355 0.013049182 0.10072406 -0.04732818 -344.28762 0 586700 -344.28762 -344.28762 0.0006802077 -3.699126e-05 -0.00016039065 0.002238005 -344.28762 0 586800 -344.28762 -344.28762 2.7010043e-05 2.7382703e-05 2.8421863e-05 2.5225563e-05 -344.28762 0 586851 -344.28762 -344.28762 3.4864294e-09 1.9909025e-08 -7.2877251e-09 -2.1620116e-09 -344.28762 0 Loop time of 17.1746 on 1 procs for 802 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -344.28481457 -344.287623016 -344.287623016 Force two-norm initial, final = 0.972875 4.38712e-11 Force max component initial, final = 0.828129 2.44391e-11 Final line search alpha, max atom move = 1 2.44391e-11 Iterations, force evaluations = 802 1604 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.215 | 15.215 | 15.215 | 0.0 | 88.59 Neigh | 0.6416 | 0.6416 | 0.6416 | 0.0 | 3.74 Comm | 0.41378 | 0.41378 | 0.41378 | 0.0 | 2.41 Output | 0.00030971 | 0.00030971 | 0.00030971 | 0.0 | 0.00 Modify | 0.0017195 | 0.0017195 | 0.0017195 | 0.0 | 0.01 Other | | 0.9019 | | | 5.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5716 ave 5716 max 5716 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35803 ave 35803 max 35803 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35803 Ave neighs/atom = 308.647 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 : 586851 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 586851 -344.39078 -344.39078 -174.69415 362.72815 -145.78748 -741.02313 -344.39078 0 586900 -344.39405 -344.39405 0.36807948 20.696771 -17.702156 -1.8903763 -344.39405 0 587000 -344.39421 -344.39421 1.4933088 2.4823222 0.46904051 1.5285636 -344.39421 0 587100 -344.39421 -344.39421 -0.61705132 -2.7617188 -1.4246586 2.3352234 -344.39421 0 587200 -344.39421 -344.39421 -0.080284221 1.5877941 0.0019255203 -1.8305723 -344.39421 0 587300 -344.39421 -344.39421 0.003591884 -0.0030948025 -0.27125237 0.28512283 -344.39421 0 587400 -344.39421 -344.39421 0.059820989 0.091496054 0.07334479 0.014622122 -344.39421 0 587464 -344.39421 -344.39421 0.028055495 0.029867813 0.03362646 0.020672212 -344.39421 0 Loop time of 13.1078 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 = -344.390780251 -344.394209839 -344.394209839 Force two-norm initial, final = 1.06068 6.68283e-05 Force max component initial, final = 0.90983 4.12831e-05 Final line search alpha, max atom move = 1 4.12831e-05 Iterations, force evaluations = 613 1226 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.422 | 11.422 | 11.422 | 0.0 | 87.14 Neigh | 0.5104 | 0.5104 | 0.5104 | 0.0 | 3.89 Comm | 0.3858 | 0.3858 | 0.3858 | 0.0 | 2.94 Output | 0.00022626 | 0.00022626 | 0.00022626 | 0.0 | 0.00 Modify | 0.042074 | 0.042074 | 0.042074 | 0.0 | 0.32 Other | | 0.7475 | | | 5.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5716 ave 5716 max 5716 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35834 ave 35834 max 35834 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35834 Ave neighs/atom = 308.914 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 : 587464 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 587464 -344.49995 -344.49995 -187.9404 372.36608 -165.95267 -770.2346 -344.49995 0 587500 -344.50342 -344.50342 45.651468 205.27224 -15.216625 -53.101212 -344.50342 0 587600 -344.50363 -344.50363 -1.6523545 -1.8137226 0.89111085 -4.0344517 -344.50363 0 587700 -344.50364 -344.50364 1.8396711 0.6633359 0.38557484 4.4701027 -344.50364 0 587800 -344.50364 -344.50364 0.11713409 0.91435207 0.85608443 -1.4190342 -344.50364 0 587828 -344.50364 -344.50364 -0.0082037261 -0.027085264 -0.024480927 0.026955013 -344.50364 0 Loop time of 8.21165 on 1 procs for 364 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -344.499949653 -344.503643413 -344.503643413 Force two-norm initial, final = 1.10227 0.000101965 Force max component initial, final = 0.945497 3.32321e-05 Final line search alpha, max atom move = 1 3.32321e-05 Iterations, force evaluations = 364 728 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.0442 | 7.0442 | 7.0442 | 0.0 | 85.78 Neigh | 0.58833 | 0.58833 | 0.58833 | 0.0 | 7.16 Comm | 0.20141 | 0.20141 | 0.20141 | 0.0 | 2.45 Output | 0.020447 | 0.020447 | 0.020447 | 0.0 | 0.25 Modify | 0.00077081 | 0.00077081 | 0.00077081 | 0.0 | 0.01 Other | | 0.3565 | | | 4.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5716 ave 5716 max 5716 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35842 ave 35842 max 35842 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35842 Ave neighs/atom = 308.983 Neighbor list builds = 106 Dangerous builds = 62 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 587828 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 587828 -344.60391 -344.60391 -162.28594 382.9602 -163.97167 -705.84634 -344.60391 0 587900 -344.6071 -344.6071 13.261581 -2.6603707 38.991494 3.4536203 -344.6071 0 588000 -344.60719 -344.60719 -10.436038 -12.637018 -14.03409 -4.6370066 -344.60719 0 588100 -344.6072 -344.6072 -0.74473958 -0.082968953 1.4009069 -3.5521566 -344.6072 0 588200 -344.6072 -344.6072 1.6753155 1.3667888 2.6263902 1.0327674 -344.6072 0 588300 -344.6072 -344.6072 0.054877404 0.23913658 0.37152749 -0.44603186 -344.6072 0 588400 -344.6072 -344.6072 0.0045565003 -0.081387916 -0.075824713 0.17088213 -344.6072 0 588486 -344.6072 -344.6072 -0.0051955013 -0.0052553606 -0.0055563878 -0.0047747555 -344.6072 0 Loop time of 14.8148 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 = -344.603905568 -344.607198935 -344.607198935 Force two-norm initial, final = 1.03654 1.34887e-05 Force max component initial, final = 0.866267 6.81891e-06 Final line search alpha, max atom move = 1 6.81891e-06 Iterations, force evaluations = 658 1316 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.638 | 12.638 | 12.638 | 0.0 | 85.30 Neigh | 1.2578 | 1.2578 | 1.2578 | 0.0 | 8.49 Comm | 0.30688 | 0.30688 | 0.30688 | 0.0 | 2.07 Output | 0.00022817 | 0.00022817 | 0.00022817 | 0.0 | 0.00 Modify | 0.0014145 | 0.0014145 | 0.0014145 | 0.0 | 0.01 Other | | 0.6109 | | | 4.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5716 ave 5716 max 5716 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35874 ave 35874 max 35874 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35874 Ave neighs/atom = 309.259 Neighbor list builds = 181 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 : 588486 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 588486 -344.6923 -344.6923 -138.14079 334.91039 -158.64135 -590.69142 -344.6923 0 588500 -344.69421 -344.69421 -63.737385 91.998056 -234.0275 -49.182715 -344.69421 0 588600 -344.69465 -344.69465 -2.5574722 21.708877 -18.581115 -10.800178 -344.69465 0 588700 -344.69466 -344.69466 -2.48033 -4.8427652 -4.7933213 2.1950964 -344.69466 0 588800 -344.69466 -344.69466 0.77637596 0.51221116 0.20949159 1.6074251 -344.69466 0 588900 -344.69466 -344.69466 0.043742322 -0.29778581 -0.092400339 0.52141311 -344.69466 0 589000 -344.69466 -344.69466 0.013225225 -0.020948052 -0.0056370721 0.066260801 -344.69466 0 589100 -344.69466 -344.69466 -0.00027211383 -0.0019042554 -0.00065861747 0.0017465313 -344.69466 0 589200 -344.69466 -344.69466 2.6895454e-05 0.00056942369 -0.00016773465 -0.00032100267 -344.69466 0 589300 -344.69466 -344.69466 1.5206219e-08 1.3047613e-08 1.7851895e-08 1.4719148e-08 -344.69466 0 589376 -344.69466 -344.69466 1.1120356e-08 8.0624211e-09 1.0788531e-08 1.4510115e-08 -344.69466 0 Loop time of 18.96 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 = -344.692303608 -344.694657003 -344.694657003 Force two-norm initial, final = 0.881549 2.52013e-11 Force max component initial, final = 0.724797 1.78066e-11 Final line search alpha, max atom move = 1 1.78066e-11 Iterations, force evaluations = 890 1780 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.022 | 17.022 | 17.022 | 0.0 | 89.78 Neigh | 0.72629 | 0.72629 | 0.72629 | 0.0 | 3.83 Comm | 0.379 | 0.379 | 0.379 | 0.0 | 2.00 Output | 0.00033307 | 0.00033307 | 0.00033307 | 0.0 | 0.00 Modify | 0.018105 | 0.018105 | 0.018105 | 0.0 | 0.10 Other | | 0.8146 | | | 4.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5716 ave 5716 max 5716 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35878 ave 35878 max 35878 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35878 Ave neighs/atom = 309.293 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 : 589376 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 589376 -344.75396 -344.75396 -94.683082 268.50885 -144.73253 -407.82556 -344.75396 0 589400 -344.75502 -344.75502 8.8308096 24.804968 50.772443 -49.084983 -344.75502 0 589500 -344.75512 -344.75512 3.674367 3.3222823 2.5668023 5.1340164 -344.75512 0 589600 -344.75513 -344.75513 1.9823272 3.1914839 0.22523449 2.5302633 -344.75513 0 589700 -344.75513 -344.75513 -0.46667727 -0.40614441 -0.18984157 -0.80404583 -344.75513 0 589800 -344.75513 -344.75513 -0.011205817 0.0008691231 0.081781317 -0.11626789 -344.75513 0 589900 -344.75513 -344.75513 -0.040052581 -0.10142853 -0.055985621 0.037256404 -344.75513 0 590000 -344.75513 -344.75513 0.043907756 0.028069267 0.043112658 0.060541342 -344.75513 0 590100 -344.75513 -344.75513 -0.0035500894 -0.032223851 0.011973005 0.009600578 -344.75513 0 590175 -344.75513 -344.75513 0.0041143211 -0.00047307656 0.0026135563 0.010202484 -344.75513 0 Loop time of 16.9289 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 = -344.753962812 -344.755132543 -344.755132543 Force two-norm initial, final = 0.642357 1.41299e-05 Force max component initial, final = 0.500338 1.2518e-05 Final line search alpha, max atom move = 1 1.2518e-05 Iterations, force evaluations = 799 1598 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.222 | 15.222 | 15.222 | 0.0 | 89.92 Neigh | 0.47346 | 0.47346 | 0.47346 | 0.0 | 2.80 Comm | 0.31087 | 0.31087 | 0.31087 | 0.0 | 1.84 Output | 0.00028276 | 0.00028276 | 0.00028276 | 0.0 | 0.00 Modify | 0.0017149 | 0.0017149 | 0.0017149 | 0.0 | 0.01 Other | | 0.9205 | | | 5.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5716 ave 5716 max 5716 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35850 ave 35850 max 35850 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35850 Ave neighs/atom = 309.052 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 : 590175 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 590175 -344.77953 -344.77953 -37.213918 170.17436 -121.40062 -160.41549 -344.77953 0 590200 -344.77975 -344.77975 16.893484 35.450061 10.739967 4.4904226 -344.77975 0 590300 -344.77977 -344.77977 -4.4728295 -3.1933591 -9.2863465 -0.93878281 -344.77977 0 590400 -344.77977 -344.77977 -0.63592659 -1.1602596 -0.98982899 0.24230884 -344.77977 0 590500 -344.77977 -344.77977 0.43984354 0.44759212 0.24128767 0.63065083 -344.77977 0 590600 -344.77977 -344.77977 0.035118839 0.001971718 0.15428842 -0.050903616 -344.77977 0 590700 -344.77977 -344.77977 0.012702579 0.06995993 0.0163103 -0.048162493 -344.77977 0 590800 -344.77977 -344.77977 0.027193329 0.061133562 0.017614194 0.0028322318 -344.77977 0 590900 -344.77977 -344.77977 -0.0032957308 -0.0057815846 -0.0082356084 0.0041300005 -344.77977 0 590962 -344.77977 -344.77977 0.00078943306 0.00085019586 0.0011934228 0.00032468051 -344.77977 0 Loop time of 16.5071 on 1 procs for 787 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -344.779529805 -344.779774907 -344.779774907 Force two-norm initial, final = 0.330086 1.88512e-06 Force max component initial, final = 0.208756 1.46408e-06 Final line search alpha, max atom move = 1 1.46408e-06 Iterations, force evaluations = 787 1574 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.939 | 14.939 | 14.939 | 0.0 | 90.50 Neigh | 0.36023 | 0.36023 | 0.36023 | 0.0 | 2.18 Comm | 0.34984 | 0.34984 | 0.34984 | 0.0 | 2.12 Output | 0.020707 | 0.020707 | 0.020707 | 0.0 | 0.13 Modify | 0.001637 | 0.001637 | 0.001637 | 0.0 | 0.01 Other | | 0.8359 | | | 5.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5716 ave 5716 max 5716 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35842 ave 35842 max 35842 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35842 Ave neighs/atom = 308.983 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 : 590962 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 590962 -344.76333 -344.76333 20.86683 53.612211 -93.284072 102.27235 -344.76333 0 591000 -344.76344 -344.76344 -4.0349744 1.1053387 -6.6507787 -6.5594831 -344.76344 0 591100 -344.76345 -344.76345 -1.5687417 -1.026937 -4.1265852 0.44729709 -344.76345 0 591200 -344.76345 -344.76345 0.60836839 0.39905021 0.77302382 0.65303113 -344.76345 0 591300 -344.76345 -344.76345 -0.33586117 -0.72064255 0.0056081689 -0.29254914 -344.76345 0 591400 -344.76345 -344.76345 0.023215586 -0.03112672 0.10165461 -0.00088112817 -344.76345 0 591500 -344.76345 -344.76345 -0.0226242 -0.0003844861 -0.0211494 -0.046338715 -344.76345 0 591600 -344.76345 -344.76345 0.0022256279 0.0081405086 0.00049171759 -0.0019553423 -344.76345 0 591700 -344.76345 -344.76345 3.9043278e-05 3.8739041e-05 3.989208e-05 3.8498714e-05 -344.76345 0 591800 -344.76345 -344.76345 1.0328961e-07 8.1142594e-08 2.6487265e-08 2.0223896e-07 -344.76345 0 591900 -344.76345 -344.76345 8.6967284e-09 -1.098715e-09 2.3312205e-08 3.8766951e-09 -344.76345 0 591929 -344.76345 -344.76345 -1.9940851e-09 -6.1149368e-09 -1.0051909e-09 1.1378724e-09 -344.76345 0 Loop time of 20.0983 on 1 procs for 967 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -344.763327662 -344.763448148 -344.763448148 Force two-norm initial, final = 0.188474 9.115e-12 Force max component initial, final = 0.125454 7.50095e-12 Final line search alpha, max atom move = 1 7.50095e-12 Iterations, force evaluations = 967 1934 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.516 | 18.516 | 18.516 | 0.0 | 92.13 Neigh | 0.21376 | 0.21376 | 0.21376 | 0.0 | 1.06 Comm | 0.48927 | 0.48927 | 0.48927 | 0.0 | 2.43 Output | 0.0003798 | 0.0003798 | 0.0003798 | 0.0 | 0.00 Modify | 0.0020676 | 0.0020676 | 0.0020676 | 0.0 | 0.01 Other | | 0.8768 | | | 4.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5716 ave 5716 max 5716 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35838 ave 35838 max 35838 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35838 Ave neighs/atom = 308.948 Neighbor list builds = 34 Dangerous builds = 20 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 591929 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 591929 -344.70554 -344.70554 94.721271 -62.056113 -49.32437 395.5443 -344.70554 0 592000 -344.70655 -344.70655 -1.7632147 -0.67138643 -9.8588812 5.2406236 -344.70655 0 592100 -344.70657 -344.70657 0.18267033 0.90569816 -0.15078854 -0.20689862 -344.70657 0 592200 -344.70657 -344.70657 0.44855102 -0.00035413554 0.69154649 0.65446072 -344.70657 0 592300 -344.70657 -344.70657 -0.17492465 0.80357328 -0.56350973 -0.76483749 -344.70657 0 592400 -344.70657 -344.70657 -0.0001097352 0.0046711981 -0.001766795 -0.0032336087 -344.70657 0 592482 -344.70657 -344.70657 -0.00041860883 -0.00018677946 -0.00073564465 -0.00033340237 -344.70657 0 Loop time of 12.1369 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 = -344.705537962 -344.706571823 -344.706571823 Force two-norm initial, final = 0.515669 1.03643e-06 Force max component initial, final = 0.485214 9.02514e-07 Final line search alpha, max atom move = 1 9.02514e-07 Iterations, force evaluations = 553 1106 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.456 | 10.456 | 10.456 | 0.0 | 86.15 Neigh | 0.84575 | 0.84575 | 0.84575 | 0.0 | 6.97 Comm | 0.2419 | 0.2419 | 0.2419 | 0.0 | 1.99 Output | 0.0001843 | 0.0001843 | 0.0001843 | 0.0 | 0.00 Modify | 0.0011389 | 0.0011389 | 0.0011389 | 0.0 | 0.01 Other | | 0.5917 | | | 4.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5724 ave 5724 max 5724 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35850 ave 35850 max 35850 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35850 Ave neighs/atom = 309.052 Neighbor list builds = 110 Dangerous builds = 65 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 592482 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 592482 -344.61204 -344.61204 161.27401 -171.08619 -9.8613631 664.76958 -344.61204 0 592500 -344.61441 -344.61441 23.588221 119.79707 114.66876 -163.70117 -344.61441 0 592600 -344.61472 -344.61472 -3.9135605 -8.4284975 -6.1305858 2.8184017 -344.61472 0 592700 -344.61472 -344.61472 -1.4939773 -4.6933818 -1.7150801 1.92653 -344.61472 0 592800 -344.61472 -344.61472 -0.27472882 -0.59265733 -0.49091928 0.25939014 -344.61472 0 592900 -344.61472 -344.61472 -0.14396139 -0.19953828 -0.054566729 -0.17777916 -344.61472 0 593000 -344.61472 -344.61472 -0.13224428 -0.18317345 -0.1339263 -0.079633103 -344.61472 0 593100 -344.61472 -344.61472 -0.0066940249 0.0037665096 -0.063959851 0.040111266 -344.61472 0 593200 -344.61472 -344.61472 -0.030112325 -0.076633807 -0.013696102 -7.0652527e-06 -344.61472 0 593300 -344.61472 -344.61472 -0.001538711 -0.007840467 -0.0032311965 0.0064555305 -344.61472 0 593400 -344.61472 -344.61472 -0.0046099247 -0.002123026 -0.0070661191 -0.0046406289 -344.61472 0 593500 -344.61472 -344.61472 -1.4069706e-05 -2.6211643e-05 1.4195417e-05 -3.0192894e-05 -344.61472 0 593563 -344.61472 -344.61472 -1.7481983e-07 -3.2966315e-06 3.1339389e-06 -3.6176689e-07 -344.61472 0 Loop time of 23.1517 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 = -344.612039327 -344.614724966 -344.614724966 Force two-norm initial, final = 0.874526 6.01436e-09 Force max component initial, final = 0.815556 4.04574e-09 Final line search alpha, max atom move = 1 4.04574e-09 Iterations, force evaluations = 1081 2162 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.588 | 20.588 | 20.588 | 0.0 | 88.93 Neigh | 0.87199 | 0.87199 | 0.87199 | 0.0 | 3.77 Comm | 0.459 | 0.459 | 0.459 | 0.0 | 1.98 Output | 0.020737 | 0.020737 | 0.020737 | 0.0 | 0.09 Modify | 0.0022824 | 0.0022824 | 0.0022824 | 0.0 | 0.01 Other | | 1.21 | | | 5.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5724 ave 5724 max 5724 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35846 ave 35846 max 35846 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35846 Ave neighs/atom = 309.017 Neighbor list builds = 130 Dangerous builds = 79 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 593563 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 593563 -344.49289 -344.49289 196.29584 -269.7842 13.333812 845.33792 -344.49289 0 593600 -344.49693 -344.49693 66.327869 73.654494 42.478156 82.850957 -344.49693 0 593700 -344.4972 -344.4972 5.6959518 6.7642847 4.932084 5.3914866 -344.4972 0 593800 -344.49721 -344.49721 -0.89883891 -0.65384161 -1.4574408 -0.58523431 -344.49721 0 593900 -344.49721 -344.49721 0.74543237 1.0789862 1.2093994 -0.052088434 -344.49721 0 594000 -344.49721 -344.49721 0.31797817 0.21359208 -0.24480503 0.98514747 -344.49721 0 594100 -344.49722 -344.49722 -0.22631872 -0.19606878 -0.36091996 -0.12196741 -344.49722 0 594200 -344.49722 -344.49722 -0.019843314 -0.053220378 0.041152283 -0.047461848 -344.49722 0 594205 -344.49722 -344.49722 0.044110673 0.055701001 0.007109736 0.069521283 -344.49722 0 Loop time of 14.257 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 = -344.492893311 -344.497215024 -344.497215024 Force two-norm initial, final = 1.13028 0.000126846 Force max component initial, final = 1.03726 8.5292e-05 Final line search alpha, max atom move = 1 8.5292e-05 Iterations, force evaluations = 642 1284 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.466 | 12.466 | 12.466 | 0.0 | 87.44 Neigh | 0.97981 | 0.97981 | 0.97981 | 0.0 | 6.87 Comm | 0.3025 | 0.3025 | 0.3025 | 0.0 | 2.12 Output | 0.00031066 | 0.00031066 | 0.00031066 | 0.0 | 0.00 Modify | 0.017794 | 0.017794 | 0.017794 | 0.0 | 0.12 Other | | 0.4905 | | | 3.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5724 ave 5724 max 5724 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35858 ave 35858 max 35858 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35858 Ave neighs/atom = 309.121 Neighbor list builds = 142 Dangerous builds = 89 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 594205 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 594205 -344.35912 -344.35912 235.72301 -318.03324 37.441079 987.7612 -344.35912 0 594300 -344.36466 -344.36466 -2.451333 -10.483587 -24.918871 28.048459 -344.36466 0 594400 -344.36472 -344.36472 -3.1860837 -2.196835 -0.22552084 -7.1358954 -344.36472 0 594500 -344.36472 -344.36472 -0.56717963 -0.10672217 -0.011876739 -1.58294 -344.36472 0 594600 -344.36472 -344.36472 0.070592738 0.22380292 -0.028350425 0.016325716 -344.36472 0 594700 -344.36472 -344.36472 -0.027979768 -0.16440314 0.19092507 -0.11046124 -344.36472 0 594800 -344.36472 -344.36472 0.00084485966 -0.0021195724 0.0017709779 0.0028831735 -344.36472 0 594814 -344.36472 -344.36472 -0.00012224488 0.0048550632 -0.00018049915 -0.0050412986 -344.36472 0 Loop time of 13.0681 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 = -344.359116143 -344.364718253 -344.364718253 Force two-norm initial, final = 1.32038 1.45829e-05 Force max component initial, final = 1.21228 6.18623e-06 Final line search alpha, max atom move = 1 6.18623e-06 Iterations, force evaluations = 609 1218 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.674 | 11.674 | 11.674 | 0.0 | 89.33 Neigh | 0.51164 | 0.51164 | 0.51164 | 0.0 | 3.92 Comm | 0.29983 | 0.29983 | 0.29983 | 0.0 | 2.29 Output | 0.00024199 | 0.00024199 | 0.00024199 | 0.0 | 0.00 Modify | 0.038009 | 0.038009 | 0.038009 | 0.0 | 0.29 Other | | 0.5444 | | | 4.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5724 ave 5724 max 5724 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35838 ave 35838 max 35838 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35838 Ave neighs/atom = 308.948 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 : 594814 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 594814 -344.30409 -344.30409 100.02293 0.70841784 -133.28139 432.64177 -344.30409 0 594900 -344.30517 -344.30517 -0.12423822 -2.970717 -1.1476052 3.7456075 -344.30517 0 595000 -344.30518 -344.30518 -0.47633367 0.59910211 -1.4526571 -0.57544607 -344.30518 0 595100 -344.30518 -344.30518 0.45457092 0.14643398 0.62404655 0.59323224 -344.30518 0 595200 -344.30518 -344.30518 0.0048612679 0.012933641 0.13290763 -0.13125746 -344.30518 0 595203 -344.30518 -344.30518 -0.0061818579 0.0034233612 -0.0099443295 -0.012024606 -344.30518 0 Loop time of 8.49314 on 1 procs for 389 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -344.304086825 -344.305180334 -344.305180334 Force two-norm initial, final = 0.576108 5.1978e-05 Force max component initial, final = 0.531121 1.47607e-05 Final line search alpha, max atom move = 1 1.47607e-05 Iterations, force evaluations = 389 778 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.5507 | 7.5507 | 7.5507 | 0.0 | 88.90 Neigh | 0.422 | 0.422 | 0.422 | 0.0 | 4.97 Comm | 0.086763 | 0.086763 | 0.086763 | 0.0 | 1.02 Output | 0.00015926 | 0.00015926 | 0.00015926 | 0.0 | 0.00 Modify | 0.033434 | 0.033434 | 0.033434 | 0.0 | 0.39 Other | | 0.4001 | | | 4.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5890 ave 5890 max 5890 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35830 ave 35830 max 35830 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35830 Ave neighs/atom = 308.879 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 : 595203 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 595203 -344.1539 -344.1539 254.74246 -351.18765 26.267464 1089.1476 -344.1539 0 595300 -344.16051 -344.16051 -34.937418 -53.954947 -32.429569 -18.427738 -344.16051 0 595400 -344.16055 -344.16055 -12.643308 -18.02296 -8.6882785 -11.218687 -344.16055 0 595500 -344.16055 -344.16055 0.085481187 -0.080335655 -0.080841259 0.41762048 -344.16055 0 595600 -344.16055 -344.16055 0.029975513 -0.016386795 0.10456488 0.0017484531 -344.16055 0 595700 -344.16055 -344.16055 0.020490238 0.0034850465 0.094976877 -0.036991211 -344.16055 0 595800 -344.16055 -344.16055 -0.00067301743 0.0030342327 -0.00064472257 -0.0044085625 -344.16055 0 595900 -344.16055 -344.16055 -0.00033538331 -0.00046119799 3.2104755e-05 -0.00057705668 -344.16055 0 596000 -344.16055 -344.16055 2.8136809e-09 -4.5531712e-08 -4.0914317e-08 9.4887072e-08 -344.16055 0 596048 -344.16055 -344.16055 -2.1796159e-09 -1.0527975e-08 -7.4990329e-09 1.148816e-08 -344.16055 0 Loop time of 18.099 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 = -344.15390174 -344.160547904 -344.160547904 Force two-norm initial, final = 1.45589 2.18972e-11 Force max component initial, final = 1.33722 1.41027e-11 Final line search alpha, max atom move = 1 1.41027e-11 Iterations, force evaluations = 845 1690 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.864 | 15.864 | 15.864 | 0.0 | 87.65 Neigh | 0.61996 | 0.61996 | 0.61996 | 0.0 | 3.43 Comm | 0.49159 | 0.49159 | 0.49159 | 0.0 | 2.72 Output | 0.00037122 | 0.00037122 | 0.00037122 | 0.0 | 0.00 Modify | 0.0018823 | 0.0018823 | 0.0018823 | 0.0 | 0.01 Other | | 1.121 | | | 6.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5890 ave 5890 max 5890 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35823 ave 35823 max 35823 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35823 Ave neighs/atom = 308.819 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 : 596048 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 596048 -344.01616 -344.01616 243.52642 -357.11935 32.384494 1055.3141 -344.01616 0 596100 -344.02205 -344.02205 89.792267 70.137394 78.487576 120.75183 -344.02205 0 596200 -344.02226 -344.02226 -0.3112391 -1.3953767 0.77011265 -0.30845323 -344.02226 0 596300 -344.02226 -344.02226 -3.4729114 -2.1364966 -1.9788877 -6.3033499 -344.02226 0 596400 -344.02226 -344.02226 0.010751242 0.091470872 0.034882156 -0.094099304 -344.02226 0 596500 -344.02226 -344.02226 0.023865488 -0.026417277 -0.0005799297 0.098593671 -344.02226 0 596600 -344.02226 -344.02226 0.0045588674 0.0072544429 0.0042829113 0.0021392481 -344.02226 0 596700 -344.02226 -344.02226 4.9820213e-05 -0.00015452421 0.00076494956 -0.00046096471 -344.02226 0 596800 -344.02226 -344.02226 2.5435225e-05 -1.4343157e-05 6.5877184e-05 2.4771649e-05 -344.02226 0 596900 -344.02226 -344.02226 1.045012e-07 -2.5190074e-08 1.4963059e-07 1.8906307e-07 -344.02226 0 596934 -344.02226 -344.02226 2.6835928e-08 2.0670427e-08 1.1993519e-08 4.7843839e-08 -344.02226 0 Loop time of 18.9659 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 = -344.01615609 -344.022258057 -344.022258057 Force two-norm initial, final = 1.41657 6.58386e-11 Force max component initial, final = 1.29606 5.87507e-11 Final line search alpha, max atom move = 1 5.87507e-11 Iterations, force evaluations = 886 1772 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.766 | 16.766 | 16.766 | 0.0 | 88.40 Neigh | 0.64195 | 0.64195 | 0.64195 | 0.0 | 3.38 Comm | 0.44976 | 0.44976 | 0.44976 | 0.0 | 2.37 Output | 0.00032783 | 0.00032783 | 0.00032783 | 0.0 | 0.00 Modify | 0.0018992 | 0.0018992 | 0.0018992 | 0.0 | 0.01 Other | | 1.106 | | | 5.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5889 ave 5889 max 5889 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35819 ave 35819 max 35819 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35819 Ave neighs/atom = 308.784 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 : 596934 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 596934 -343.89146 -343.89146 216.40681 -342.26558 36.115973 955.37002 -343.89146 0 597000 -343.89633 -343.89633 -15.52419 -10.408101 -24.428113 -11.736356 -343.89633 0 597100 -343.89647 -343.89647 1.1034795 3.8572902 1.7886891 -2.3355407 -343.89647 0 597200 -343.89647 -343.89647 4.2687893 3.9486278 2.3330655 6.5246746 -343.89647 0 597300 -343.89647 -343.89647 -0.10292851 -0.13904743 -0.2300622 0.060324085 -343.89647 0 597400 -343.89647 -343.89647 0.35723093 0.19659457 0.29053976 0.58455847 -343.89647 0 597500 -343.89647 -343.89647 -0.039967221 -0.066956111 -0.091970303 0.039024752 -343.89647 0 597600 -343.89647 -343.89647 -0.15956596 -0.079200355 0.0148557 -0.41435324 -343.89647 0 597700 -343.89647 -343.89647 -0.0014785869 -0.032526601 -0.0055259482 0.033616789 -343.89647 0 597800 -343.89647 -343.89647 -4.5188414e-05 -6.6427188e-05 -5.0789533e-05 -1.834852e-05 -343.89647 0 597900 -343.89647 -343.89647 1.3798996e-05 2.8975536e-06 1.4242399e-05 2.4257036e-05 -343.89647 0 598000 -343.89647 -343.89647 1.3688612e-07 1.8681726e-07 -1.6724877e-07 3.9108986e-07 -343.89647 0 598087 -343.89647 -343.89647 -6.2036598e-09 5.6193615e-11 1.0383121e-08 -2.9050294e-08 -343.89647 0 Loop time of 24.3767 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 = -343.891455884 -343.896472872 -343.896472872 Force two-norm initial, final = 1.29071 4.14138e-11 Force max component initial, final = 1.17366 3.5684e-11 Final line search alpha, max atom move = 1 3.5684e-11 Iterations, force evaluations = 1153 2306 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.046 | 22.046 | 22.046 | 0.0 | 90.44 Neigh | 0.71607 | 0.71607 | 0.71607 | 0.0 | 2.94 Comm | 0.45285 | 0.45285 | 0.45285 | 0.0 | 1.86 Output | 0.00041056 | 0.00041056 | 0.00041056 | 0.0 | 0.00 Modify | 0.022838 | 0.022838 | 0.022838 | 0.0 | 0.09 Other | | 1.139 | | | 4.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5880 ave 5880 max 5880 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35796 ave 35796 max 35796 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35796 Ave neighs/atom = 308.586 Neighbor list builds = 87 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 : 598087 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 598087 -343.78421 -343.78421 192.72433 -295.39375 32.422205 841.14454 -343.78421 0 598100 -343.78733 -343.78733 28.554261 -236.5696 112.40286 209.82952 -343.78733 0 598200 -343.78799 -343.78799 -13.903519 -13.869737 -18.079235 -9.7615842 -343.78799 0 598300 -343.78799 -343.78799 -1.7272502 -2.9633496 -1.3300837 -0.88831726 -343.78799 0 598400 -343.78799 -343.78799 -0.17507352 0.46437552 -1.2185163 0.22892026 -343.78799 0 598500 -343.78799 -343.78799 -0.38851951 -0.83395343 0.011533528 -0.34313862 -343.78799 0 598600 -343.78799 -343.78799 0.014301618 0.11323678 -0.087195627 0.016863697 -343.78799 0 598686 -343.78799 -343.78799 0.01618188 0.021163261 0.002419276 0.024963103 -343.78799 0 Loop time of 12.9448 on 1 procs for 599 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.784211178 -343.787994209 -343.787994209 Force two-norm initial, final = 1.13299 4.57761e-05 Force max component initial, final = 1.03361 3.06725e-05 Final line search alpha, max atom move = 1 3.06725e-05 Iterations, force evaluations = 599 1198 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.537 | 11.537 | 11.537 | 0.0 | 89.12 Neigh | 0.49194 | 0.49194 | 0.49194 | 0.0 | 3.80 Comm | 0.36122 | 0.36122 | 0.36122 | 0.0 | 2.79 Output | 0.00023627 | 0.00023627 | 0.00023627 | 0.0 | 0.00 Modify | 0.017579 | 0.017579 | 0.017579 | 0.0 | 0.14 Other | | 0.5372 | | | 4.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5879 ave 5879 max 5879 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35786 ave 35786 max 35786 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35786 Ave neighs/atom = 308.5 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 : 598686 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 598686 -343.6974 -343.6974 147.92557 -247.91971 15.971675 675.72474 -343.6974 0 598700 -343.69957 -343.69957 -46.885358 -77.209249 -7.7588809 -55.687944 -343.69957 0 598800 -343.69987 -343.69987 -10.179994 -20.90626 -15.129823 5.4961008 -343.69987 0 598900 -343.69989 -343.69989 1.7798948 1.8335527 0.17859244 3.3275393 -343.69989 0 599000 -343.69989 -343.69989 1.5496993 0.009569586 1.8697203 2.7698082 -343.69989 0 599100 -343.69989 -343.69989 0.10506163 0.044706344 0.0995241 0.17095444 -343.69989 0 599200 -343.69989 -343.69989 -0.1172033 -0.083733968 -0.15529382 -0.11258212 -343.69989 0 599300 -343.69989 -343.69989 0.076559612 0.045576131 0.10207543 0.082027274 -343.69989 0 599400 -343.69989 -343.69989 -0.0082938197 -0.015336971 0.0018210599 -0.011365548 -343.69989 0 599500 -343.69989 -343.69989 0.002985931 0.0034307353 0.0021084528 0.0034186048 -343.69989 0 599595 -343.69989 -343.69989 0.00053455148 0.00075267897 0.00093898008 -8.8004604e-05 -343.69989 0 Loop time of 19.524 on 1 procs for 909 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.697398835 -343.699885744 -343.699885744 Force two-norm initial, final = 0.914592 1.50023e-06 Force max component initial, final = 0.830541 1.15428e-06 Final line search alpha, max atom move = 1 1.15428e-06 Iterations, force evaluations = 909 1818 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.356 | 17.356 | 17.356 | 0.0 | 88.89 Neigh | 0.77192 | 0.77192 | 0.77192 | 0.0 | 3.95 Comm | 0.44078 | 0.44078 | 0.44078 | 0.0 | 2.26 Output | 0.00035119 | 0.00035119 | 0.00035119 | 0.0 | 0.00 Modify | 0.0019732 | 0.0019732 | 0.0019732 | 0.0 | 0.01 Other | | 0.9534 | | | 4.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5878 ave 5878 max 5878 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35758 ave 35758 max 35758 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35758 Ave neighs/atom = 308.259 Neighbor list builds = 114 Dangerous builds = 74 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 599595 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 599595 -343.63304 -343.63304 109.1344 -195.12641 19.881476 502.64814 -343.63304 0 599600 -343.63394 -343.63394 -33.293801 22.145035 -122.78019 0.75375664 -343.63394 0 599700 -343.63439 -343.63439 3.8837137 1.2249237 4.0228438 6.4033735 -343.63439 0 599800 -343.6344 -343.6344 -1.9063791 -0.48143862 -2.1311865 -3.1065123 -343.6344 0 599900 -343.6344 -343.6344 -0.06434311 -0.051129548 -0.040616275 -0.10128351 -343.6344 0 600000 -343.6344 -343.6344 -0.0027960184 -0.016672264 0.011631578 -0.0033473696 -343.6344 0 600005 -343.6344 -343.6344 0.00043823888 0.0052472734 -0.023401986 0.019469429 -343.6344 0 Loop time of 9.06409 on 1 procs for 410 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.633035356 -343.634404042 -343.634404042 Force two-norm initial, final = 0.685231 4.73055e-05 Force max component initial, final = 0.617936 2.87723e-05 Final line search alpha, max atom move = 1 2.87723e-05 Iterations, force evaluations = 410 820 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.929 | 7.929 | 7.929 | 0.0 | 87.48 Neigh | 0.53976 | 0.53976 | 0.53976 | 0.0 | 5.95 Comm | 0.20696 | 0.20696 | 0.20696 | 0.0 | 2.28 Output | 0.0001967 | 0.0001967 | 0.0001967 | 0.0 | 0.00 Modify | 0.00094247 | 0.00094247 | 0.00094247 | 0.0 | 0.01 Other | | 0.3872 | | | 4.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5886 ave 5886 max 5886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35746 ave 35746 max 35746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35746 Ave neighs/atom = 308.155 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 : 600005 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 600005 -343.592 -343.592 79.37831 -116.07813 17.517529 336.69554 -343.592 0 600100 -343.59259 -343.59259 -7.08417 -21.149351 1.1770247 -1.2801837 -343.59259 0 600200 -343.5926 -343.5926 1.7412112 1.6112 1.7042259 1.9082076 -343.5926 0 600300 -343.5926 -343.5926 1.2168552 1.7535925 1.2969025 0.6000706 -343.5926 0 600400 -343.5926 -343.5926 -0.051326975 0.010068702 -0.1808449 0.01679527 -343.5926 0 600500 -343.5926 -343.5926 0.031056869 0.094853523 0.054383254 -0.056066169 -343.5926 0 600600 -343.5926 -343.5926 -0.04431172 0.063260199 -0.049457421 -0.14673794 -343.5926 0 600700 -343.5926 -343.5926 -0.064232235 -0.032971306 -0.057195786 -0.10252961 -343.5926 0 600800 -343.5926 -343.5926 -0.031134213 -0.028391568 -0.023970664 -0.041040406 -343.5926 0 600900 -343.5926 -343.5926 -0.015954605 -0.022049692 -0.0085210514 -0.01729307 -343.5926 0 600905 -343.5926 -343.5926 0.0098687337 0.005479055 0.01261051 0.011516636 -343.5926 0 Loop time of 18.9901 on 1 procs for 900 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.592004723 -343.592596105 -343.592596105 Force two-norm initial, final = 0.452224 2.31171e-05 Force max component initial, final = 0.41398 1.55063e-05 Final line search alpha, max atom move = 1 1.55063e-05 Iterations, force evaluations = 900 1800 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.259 | 17.259 | 17.259 | 0.0 | 90.89 Neigh | 0.23355 | 0.23355 | 0.23355 | 0.0 | 1.23 Comm | 0.34524 | 0.34524 | 0.34524 | 0.0 | 1.82 Output | 0.00040603 | 0.00040603 | 0.00040603 | 0.0 | 0.00 Modify | 0.0023835 | 0.0023835 | 0.0023835 | 0.0 | 0.01 Other | | 1.149 | | | 6.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5886 ave 5886 max 5886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35746 ave 35746 max 35746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35746 Ave neighs/atom = 308.155 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 : 600905 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 600905 -343.5752 -343.5752 26.588366 -48.502231 6.7191477 121.54818 -343.5752 0 601000 -343.57531 -343.57531 0.54093224 0.46122114 1.4789308 -0.31735526 -343.57531 0 601100 -343.57531 -343.57531 -1.3328494 -0.13219561 0.35545791 -4.2218106 -343.57531 0 601200 -343.57531 -343.57531 0.34000406 0.030627054 -0.10848241 1.0978675 -343.57531 0 601300 -343.57531 -343.57531 0.18268077 0.26927405 0.017770316 0.26099793 -343.57531 0 601400 -343.57531 -343.57531 -0.09950339 -0.087587217 -0.13688275 -0.074040204 -343.57531 0 601500 -343.57531 -343.57531 0.0090540945 0.027154072 0.020845921 -0.02083771 -343.57531 0 601600 -343.57531 -343.57531 -0.0096478852 -0.012881657 -0.014226395 -0.0018356038 -343.57531 0 601700 -343.57531 -343.57531 0.00018121198 -0.00544006 0.0082038437 -0.0022201478 -343.57531 0 601800 -343.57531 -343.57531 0.0086936071 0.0074671672 0.0057127076 0.012900947 -343.57531 0 601900 -343.57531 -343.57531 -0.0029979792 -0.0064377948 -0.00342486 0.00086871731 -343.57531 0 602000 -343.57531 -343.57531 0.0068329041 0.0067412085 0.0071326398 0.006624864 -343.57531 0 602100 -343.57531 -343.57531 2.0510736e-07 -2.0087514e-06 1.2676821e-06 1.3563914e-06 -343.57531 0 602186 -343.57531 -343.57531 -2.7935434e-08 -2.8503649e-08 -1.6687691e-08 -3.8614962e-08 -343.57531 0 Loop time of 26.6992 on 1 procs for 1281 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.575198946 -343.575308417 -343.575308417 Force two-norm initial, final = 0.168281 7.00778e-11 Force max component initial, final = 0.149464 4.74831e-11 Final line search alpha, max atom move = 1 4.74831e-11 Iterations, force evaluations = 1281 2562 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.473 | 24.473 | 24.473 | 0.0 | 91.66 Neigh | 0.28165 | 0.28165 | 0.28165 | 0.0 | 1.05 Comm | 0.45262 | 0.45262 | 0.45262 | 0.0 | 1.70 Output | 0.00049806 | 0.00049806 | 0.00049806 | 0.0 | 0.00 Modify | 0.0028622 | 0.0028622 | 0.0028622 | 0.0 | 0.01 Other | | 1.489 | | | 5.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5886 ave 5886 max 5886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35742 ave 35742 max 35742 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35742 Ave neighs/atom = 308.121 Neighbor list builds = 32 Dangerous builds = 18 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 602186 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 602186 -343.58265 -343.58265 -13.057787 26.187077 -8.4759432 -56.884496 -343.58265 0 602200 -343.58268 -343.58268 2.8405983 1.8836074 -1.8305876 8.468775 -343.58268 0 602300 -343.58268 -343.58268 0.12648761 0.4014048 1.5716617 -1.5936037 -343.58268 0 602400 -343.58268 -343.58268 -2.3478973 -2.6778922 -2.311779 -2.0540208 -343.58268 0 602500 -343.58268 -343.58268 -0.14226877 -0.081775691 0.11519716 -0.46022779 -343.58268 0 602600 -343.58268 -343.58268 0.0070204481 0.097232141 0.11721895 -0.19338975 -343.58268 0 602700 -343.58268 -343.58268 -0.029509536 0.081146381 0.11139183 -0.28106682 -343.58268 0 602800 -343.58268 -343.58268 -0.030075067 0.023443151 0.020332524 -0.13400088 -343.58268 0 602900 -343.58268 -343.58268 -0.0052910375 -0.053754211 0.045115757 -0.0072346584 -343.58268 0 603000 -343.58268 -343.58268 -2.2291172e-05 0.00015412905 -0.0014347009 0.0012136984 -343.58268 0 603093 -343.58268 -343.58268 0.00091319388 0.0011246761 0.0018916166 -0.00027671108 -343.58268 0 Loop time of 18.9496 on 1 procs for 907 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.582651705 -343.58268463 -343.58268463 Force two-norm initial, final = 0.0819271 2.74915e-06 Force max component initial, final = 0.0699515 2.32612e-06 Final line search alpha, max atom move = 1 2.32612e-06 Iterations, force evaluations = 907 1814 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.402 | 17.402 | 17.402 | 0.0 | 91.83 Neigh | 0.19616 | 0.19616 | 0.19616 | 0.0 | 1.04 Comm | 0.27055 | 0.27055 | 0.27055 | 0.0 | 1.43 Output | 0.00035596 | 0.00035596 | 0.00035596 | 0.0 | 0.00 Modify | 0.022261 | 0.022261 | 0.022261 | 0.0 | 0.12 Other | | 1.058 | | | 5.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5886 ave 5886 max 5886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35738 ave 35738 max 35738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35738 Ave neighs/atom = 308.086 Neighbor list builds = 32 Dangerous builds = 19 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 603093 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 603093 -343.61443 -343.61443 -67.255956 79.527868 -21.08805 -260.20769 -343.61443 0 603100 -343.61466 -343.61466 16.288039 5.7543688 0.61598317 42.493765 -343.61466 0 603200 -343.61477 -343.61477 5.7094091 6.7213789 9.4360059 0.97084246 -343.61477 0 603300 -343.61478 -343.61478 -0.45854767 -1.005723 -0.50916077 0.13924071 -343.61478 0 603400 -343.61478 -343.61478 0.16874786 0.0017216654 0.91559391 -0.41107201 -343.61478 0 603500 -343.61478 -343.61478 -0.034155411 -0.1587101 0.12423658 -0.06799271 -343.61478 0 603600 -343.61478 -343.61478 -0.012085721 0.068988079 -0.073110548 -0.032134695 -343.61478 0 603700 -343.61478 -343.61478 -0.051683458 -0.11875086 -0.050066262 0.013766747 -343.61478 0 603800 -343.61478 -343.61478 0.00245305 0.010925411 -0.009304197 0.0057379363 -343.61478 0 603900 -343.61478 -343.61478 0.0023543547 -0.015162311 -0.00096627386 0.023191649 -343.61478 0 604000 -343.61478 -343.61478 0.011462614 0.016222441 0.008941065 0.009224336 -343.61478 0 604100 -343.61478 -343.61478 0.00030824618 0.00017043756 0.00096908539 -0.00021478441 -343.61478 0 604195 -343.61478 -343.61478 9.2620953e-08 2.8562555e-05 -2.5313174e-05 -2.9715179e-06 -343.61478 0 Loop time of 23.4577 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 = -343.614425872 -343.614778642 -343.614778642 Force two-norm initial, final = 0.345919 3.50756e-07 Force max component initial, final = 0.319975 8.19755e-08 Final line search alpha, max atom move = 1 8.19755e-08 Iterations, force evaluations = 1102 2204 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.074 | 21.074 | 21.074 | 0.0 | 89.84 Neigh | 0.74978 | 0.74978 | 0.74978 | 0.0 | 3.20 Comm | 0.43872 | 0.43872 | 0.43872 | 0.0 | 1.87 Output | 0.00040531 | 0.00040531 | 0.00040531 | 0.0 | 0.00 Modify | 0.0023475 | 0.0023475 | 0.0023475 | 0.0 | 0.01 Other | | 1.192 | | | 5.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5877 ave 5877 max 5877 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35726 ave 35726 max 35726 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35726 Ave neighs/atom = 307.983 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 : 604195 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 604195 -343.66989 -343.66989 -97.831332 151.23414 -19.984511 -424.74362 -343.66989 0 604200 -343.67053 -343.67053 -28.361334 141.94221 -143.4225 -83.60371 -343.67053 0 604300 -343.67088 -343.67088 2.8025842 7.9447913 6.7125966 -6.2496354 -343.67088 0 604400 -343.67089 -343.67089 0.88824947 0.53239535 1.0004512 1.1319019 -343.67089 0 604500 -343.67089 -343.67089 -0.1268088 -0.28196646 -0.049083917 -0.049376006 -343.67089 0 604600 -343.67089 -343.67089 0.0034640881 -0.033908144 0.057527487 -0.013227079 -343.67089 0 604700 -343.67089 -343.67089 0.0083119166 0.017449324 -0.012653768 0.020140194 -343.67089 0 604800 -343.67089 -343.67089 -0.0074244888 -0.0084269711 0.0043181389 -0.018164634 -343.67089 0 604900 -343.67089 -343.67089 -0.00034335 -0.00028214191 -0.00030617922 -0.00044172888 -343.67089 0 604901 -343.67089 -343.67089 0.019314321 0.017886628 0.020793528 0.019262807 -343.67089 0 Loop time of 15.0357 on 1 procs for 706 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.669889607 -343.670889447 -343.670889447 Force two-norm initial, final = 0.572883 4.15354e-05 Force max component initial, final = 0.522257 2.5565e-05 Final line search alpha, max atom move = 1 2.5565e-05 Iterations, force evaluations = 706 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.39 | 13.39 | 13.39 | 0.0 | 89.05 Neigh | 0.42745 | 0.42745 | 0.42745 | 0.0 | 2.84 Comm | 0.32199 | 0.32199 | 0.32199 | 0.0 | 2.14 Output | 0.00030661 | 0.00030661 | 0.00030661 | 0.0 | 0.00 Modify | 0.0014734 | 0.0014734 | 0.0014734 | 0.0 | 0.01 Other | | 0.8947 | | | 5.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5878 ave 5878 max 5878 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35758 ave 35758 max 35758 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35758 Ave neighs/atom = 308.259 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 : 604901 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 604901 -343.74794 -343.74794 -125.31699 223.80168 -14.678449 -585.0742 -343.74794 0 605000 -343.74984 -343.74984 -3.3347632 -4.6874842 -18.279248 12.962443 -343.74984 0 605100 -343.74987 -343.74987 -0.95124181 -4.145526 -1.7365526 3.0283532 -343.74987 0 605200 -343.74987 -343.74987 0.16632437 -0.077329467 0.15245218 0.42385039 -343.74987 0 605300 -343.74987 -343.74987 0.16609957 0.38800907 0.24342694 -0.13313728 -343.74987 0 605400 -343.74987 -343.74987 -0.014148903 0.008835315 0.036694211 -0.087976234 -343.74987 0 605500 -343.74987 -343.74987 0.013295393 0.01456061 0.02148368 0.0038418902 -343.74987 0 605600 -343.74987 -343.74987 0.011023454 0.0056770518 0.0091279694 0.01826534 -343.74987 0 605700 -343.74987 -343.74987 -0.00056816353 -0.0012148568 -0.00035385422 -0.00013577953 -343.74987 0 605800 -343.74987 -343.74987 1.2887737e-07 1.1472479e-07 1.4266904e-07 1.2923828e-07 -343.74987 0 605818 -343.74987 -343.74987 1.4705508e-07 3.826105e-08 2.1374579e-07 1.8915839e-07 -343.74987 0 Loop time of 19.4551 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 = -343.747939326 -343.749870398 -343.749870398 Force two-norm initial, final = 0.79522 4.11136e-10 Force max component initial, final = 0.719302 2.62751e-10 Final line search alpha, max atom move = 1 2.62751e-10 Iterations, force evaluations = 917 1834 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.434 | 17.434 | 17.434 | 0.0 | 89.61 Neigh | 0.62971 | 0.62971 | 0.62971 | 0.0 | 3.24 Comm | 0.31994 | 0.31994 | 0.31994 | 0.0 | 1.64 Output | 0.00035477 | 0.00035477 | 0.00035477 | 0.0 | 0.00 Modify | 0.0019696 | 0.0019696 | 0.0019696 | 0.0 | 0.01 Other | | 1.069 | | | 5.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5871 ave 5871 max 5871 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35752 ave 35752 max 35752 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35752 Ave neighs/atom = 308.207 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 : 605818 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 605818 -343.84709 -343.84709 -168.59687 259.63536 -26.619435 -738.80654 -343.84709 0 605900 -343.85017 -343.85017 7.6199577 11.498428 15.917991 -4.5565467 -343.85017 0 606000 -343.8502 -343.8502 0.62683097 -3.1516276 0.04689807 4.9852225 -343.8502 0 606100 -343.8502 -343.8502 -0.88634951 0.94179803 -0.7719894 -2.8288572 -343.8502 0 606200 -343.8502 -343.8502 0.045198568 0.16968314 0.049269848 -0.083357283 -343.8502 0 606300 -343.8502 -343.8502 0.010699332 -0.0010538693 0.04663588 -0.013484015 -343.8502 0 606305 -343.8502 -343.8502 -0.026850143 -0.026581985 -0.02800375 -0.025964695 -343.8502 0 Loop time of 10.5365 on 1 procs for 487 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.84709205 -343.850203976 -343.850203976 Force two-norm initial, final = 0.994807 6.7286e-05 Force max component initial, final = 0.908147 3.4417e-05 Final line search alpha, max atom move = 1 3.4417e-05 Iterations, force evaluations = 487 974 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.3165 | 9.3165 | 9.3165 | 0.0 | 88.42 Neigh | 0.4592 | 0.4592 | 0.4592 | 0.0 | 4.36 Comm | 0.25173 | 0.25173 | 0.25173 | 0.0 | 2.39 Output | 0.00021982 | 0.00021982 | 0.00021982 | 0.0 | 0.00 Modify | 0.0010898 | 0.0010898 | 0.0010898 | 0.0 | 0.01 Other | | 0.5078 | | | 4.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5872 ave 5872 max 5872 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35759 ave 35759 max 35759 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35759 Ave neighs/atom = 308.267 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 : 606305 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 606305 -343.96488 -343.96488 -195.72912 311.60292 -36.754612 -862.03566 -343.96488 0 606400 -343.96916 -343.96916 -25.517837 10.074241 -35.644106 -50.983645 -343.96916 0 606500 -343.96921 -343.96921 2.1258035 0.7104366 3.2867497 2.3802241 -343.96921 0 606600 -343.96921 -343.96921 0.098187876 0.63334642 -0.27911057 -0.059672219 -343.96921 0 606700 -343.96921 -343.96921 -0.47846739 -0.48741499 -0.84140618 -0.10658099 -343.96921 0 606800 -343.96921 -343.96921 -0.054645577 -0.16727776 -0.15941564 0.16275667 -343.96921 0 606900 -343.96921 -343.96921 -0.0062728889 -0.070571809 -0.054871026 0.10662417 -343.96921 0 607000 -343.96921 -343.96921 0.013112496 -0.03663243 -0.091861046 0.16783096 -343.96921 0 607100 -343.96921 -343.96921 9.4601235e-06 -6.8642214e-05 4.0659302e-05 5.6363282e-05 -343.96921 0 607154 -343.96921 -343.96921 3.4704999e-06 8.1976731e-06 -3.2630245e-06 5.4768512e-06 -343.96921 0 Loop time of 18.0212 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 = -343.964881656 -343.969211213 -343.969211213 Force two-norm initial, final = 1.16465 1.11406e-07 Force max component initial, final = 1.05938 2.9074e-08 Final line search alpha, max atom move = 1 2.9074e-08 Iterations, force evaluations = 849 1698 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.126 | 16.126 | 16.126 | 0.0 | 89.49 Neigh | 0.57081 | 0.57081 | 0.57081 | 0.0 | 3.17 Comm | 0.39266 | 0.39266 | 0.39266 | 0.0 | 2.18 Output | 0.00028968 | 0.00028968 | 0.00028968 | 0.0 | 0.00 Modify | 0.0018055 | 0.0018055 | 0.0018055 | 0.0 | 0.01 Other | | 0.9292 | | | 5.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5881 ave 5881 max 5881 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35770 ave 35770 max 35770 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35770 Ave neighs/atom = 308.362 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 : 607154 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 607154 -344.09753 -344.09753 -226.1832 315.10398 -35.465376 -958.1882 -344.09753 0 607200 -344.10267 -344.10267 -25.124667 -54.477464 42.944375 -63.840914 -344.10267 0 607300 -344.10296 -344.10296 -7.9797251 -13.852177 -9.1354036 -0.9515949 -344.10296 0 607400 -344.10297 -344.10297 3.368047 4.9861258 2.5980363 2.5199789 -344.10297 0 607500 -344.10297 -344.10297 0.034416633 0.047120867 0.080996958 -0.024867925 -344.10297 0 607600 -344.10297 -344.10297 0.048641741 -0.042006609 0.00050029057 0.18743154 -344.10297 0 607700 -344.10297 -344.10297 0.034741299 0.043314428 0.036321509 0.02458796 -344.10297 0 607786 -344.10297 -344.10297 0.0050702567 0.0069901811 0.025703214 -0.017482625 -344.10297 0 Loop time of 13.6608 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 = -344.097528742 -344.102971702 -344.102971702 Force two-norm initial, final = 1.28225 5.97188e-05 Force max component initial, final = 1.17724 3.1573e-05 Final line search alpha, max atom move = 1 3.1573e-05 Iterations, force evaluations = 632 1264 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.986 | 11.986 | 11.986 | 0.0 | 87.74 Neigh | 0.68851 | 0.68851 | 0.68851 | 0.0 | 5.04 Comm | 0.19737 | 0.19737 | 0.19737 | 0.0 | 1.44 Output | 0.00022817 | 0.00022817 | 0.00022817 | 0.0 | 0.00 Modify | 0.0013065 | 0.0013065 | 0.0013065 | 0.0 | 0.01 Other | | 0.7873 | | | 5.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5881 ave 5881 max 5881 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35774 ave 35774 max 35774 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35774 Ave neighs/atom = 308.397 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 : 607786 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 607786 -344.23976 -344.23976 -225.82409 336.76484 -24.947963 -989.28913 -344.23976 0 607800 -344.24465 -344.24465 -55.585381 -31.929566 -197.95856 63.131985 -344.24465 0 607900 -344.24582 -344.24582 9.5807273 58.283374 -54.619371 25.078179 -344.24582 0 608000 -344.24584 -344.24584 1.1176834 1.0800391 1.4570555 0.81595547 -344.24584 0 608100 -344.24584 -344.24584 -0.97156368 0.41880839 -2.7564934 -0.57700605 -344.24584 0 608200 -344.24584 -344.24584 -0.00041905976 0.0064677326 -0.0077028833 -2.2028553e-05 -344.24584 0 608203 -344.24584 -344.24584 0.002129345 -0.0096263711 -0.0085452894 0.024559696 -344.24584 0 Loop time of 9.35826 on 1 procs for 417 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -344.239764824 -344.245842923 -344.245842923 Force two-norm initial, final = 1.32949 3.56061e-05 Force max component initial, final = 1.2151 3.017e-05 Final line search alpha, max atom move = 1 3.017e-05 Iterations, force evaluations = 417 834 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.7988 | 7.7988 | 7.7988 | 0.0 | 83.34 Neigh | 0.69473 | 0.69473 | 0.69473 | 0.0 | 7.42 Comm | 0.36059 | 0.36059 | 0.36059 | 0.0 | 3.85 Output | 0.020522 | 0.020522 | 0.020522 | 0.0 | 0.22 Modify | 0.0009203 | 0.0009203 | 0.0009203 | 0.0 | 0.01 Other | | 0.4827 | | | 5.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5881 ave 5881 max 5881 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35794 ave 35794 max 35794 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35794 Ave neighs/atom = 308.569 Neighbor list builds = 110 Dangerous builds = 60 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 608203 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 608203 -344.38424 -344.38424 -232.7737 305.3241 -12.378411 -991.26679 -344.38424 0 608300 -344.39038 -344.39038 -7.3583058 -25.132875 2.3621889 0.69576922 -344.39038 0 608400 -344.39044 -344.39044 5.6745966 5.7241593 7.6289874 3.670643 -344.39044 0 608500 -344.39044 -344.39044 -0.0051673307 -0.031120161 -1.5256046 1.5412228 -344.39044 0 608600 -344.39044 -344.39044 0.44393568 0.3712445 0.76874573 0.1918168 -344.39044 0 608700 -344.39044 -344.39044 0.20796875 0.19896465 0.39382362 0.031117984 -344.39044 0 608800 -344.39044 -344.39044 -0.0020380142 -0.0040392635 0.0029326783 -0.0050074574 -344.39044 0 608816 -344.39044 -344.39044 0.00030025829 0.00076587164 0.00050617201 -0.00037126879 -344.39044 0 Loop time of 13.3782 on 1 procs for 613 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -344.384236324 -344.390441532 -344.390441532 Force two-norm initial, final = 1.32025 3.15307e-06 Force max component initial, final = 1.21718 9.3992e-07 Final line search alpha, max atom move = 1 9.3992e-07 Iterations, force evaluations = 613 1226 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.756 | 11.756 | 11.756 | 0.0 | 87.87 Neigh | 0.75744 | 0.75744 | 0.75744 | 0.0 | 5.66 Comm | 0.27888 | 0.27888 | 0.27888 | 0.0 | 2.08 Output | 0.00022101 | 0.00022101 | 0.00022101 | 0.0 | 0.00 Modify | 0.0012786 | 0.0012786 | 0.0012786 | 0.0 | 0.01 Other | | 0.5846 | | | 4.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5873 ave 5873 max 5873 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35814 ave 35814 max 35814 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35814 Ave neighs/atom = 308.741 Neighbor list builds = 114 Dangerous builds = 74 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 608816 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 608816 -344.52156 -344.52156 -213.80334 267.91189 10.943911 -920.26581 -344.52156 0 608900 -344.52699 -344.52699 -11.061386 -13.826375 -16.405156 -2.9526269 -344.52699 0 609000 -344.52716 -344.52716 2.4682373 4.8430349 1.4972727 1.0644044 -344.52716 0 609100 -344.52716 -344.52716 -0.067418924 -0.38378351 0.48360784 -0.3020811 -344.52716 0 609200 -344.52716 -344.52716 0.13696363 0.3039236 0.026961884 0.0800054 -344.52716 0 609300 -344.52716 -344.52716 -0.063770147 -0.16779877 -0.078047434 0.054535762 -344.52716 0 609400 -344.52716 -344.52716 -0.012430577 -0.0012691361 -0.011318174 -0.024704422 -344.52716 0 609500 -344.52716 -344.52716 -2.9364294e-05 -4.8192238e-05 -3.5845628e-05 -4.0550173e-06 -344.52716 0 609600 -344.52716 -344.52716 3.6164723e-09 -3.8810403e-09 -1.1096208e-08 2.5826665e-08 -344.52716 0 609697 -344.52716 -344.52716 -6.872388e-09 -6.637269e-09 -9.7885963e-09 -4.1912986e-09 -344.52716 0 Loop time of 18.9595 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 = -344.521564827 -344.527160326 -344.527160326 Force two-norm initial, final = 1.22145 1.60351e-11 Force max component initial, final = 1.12967 1.20136e-11 Final line search alpha, max atom move = 1 1.20136e-11 Iterations, force evaluations = 881 1762 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.894 | 16.894 | 16.894 | 0.0 | 89.11 Neigh | 0.8772 | 0.8772 | 0.8772 | 0.0 | 4.63 Comm | 0.29876 | 0.29876 | 0.29876 | 0.0 | 1.58 Output | 0.00031066 | 0.00031066 | 0.00031066 | 0.0 | 0.00 Modify | 0.022305 | 0.022305 | 0.022305 | 0.0 | 0.12 Other | | 0.8665 | | | 4.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5881 ave 5881 max 5881 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35858 ave 35858 max 35858 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35858 Ave neighs/atom = 309.121 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 : 609697 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 609697 -344.64135 -344.64135 -183.70665 194.00286 43.195718 -788.31853 -344.64135 0 609700 -344.64277 -344.64277 -462.90923 -1374.2251 94.867922 -109.37046 -344.64277 0 609800 -344.64546 -344.64546 2.2889592 28.015421 4.2221084 -25.370652 -344.64546 0 609900 -344.64549 -344.64549 -1.058286 -1.3051631 0.53029084 -2.3999859 -344.64549 0 610000 -344.64549 -344.64549 -0.36547479 -0.18215239 0.65966267 -1.5739346 -344.64549 0 610100 -344.64549 -344.64549 1.1877392 0.5594089 1.3127841 1.6910247 -344.64549 0 610200 -344.64549 -344.64549 0.0013167976 -0.32464211 0.20003643 0.12855607 -344.64549 0 610300 -344.64549 -344.64549 -0.011304817 -0.032485204 -0.065398853 0.063969606 -344.64549 0 610400 -344.64549 -344.64549 -0.0031677777 -0.031504928 0.0107259 0.011275695 -344.64549 0 610499 -344.64549 -344.64549 -1.2032451e-05 -1.0176876e-06 -2.234326e-05 -1.2736407e-05 -344.64549 0 Loop time of 17.4808 on 1 procs for 802 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -344.641347695 -344.645492601 -344.645492601 Force two-norm initial, final = 1.0374 3.45027e-07 Force max component initial, final = 0.967443 7.35053e-08 Final line search alpha, max atom move = 1 7.35053e-08 Iterations, force evaluations = 802 1604 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.522 | 15.522 | 15.522 | 0.0 | 88.80 Neigh | 0.79139 | 0.79139 | 0.79139 | 0.0 | 4.53 Comm | 0.33163 | 0.33163 | 0.33163 | 0.0 | 1.90 Output | 0.00027394 | 0.00027394 | 0.00027394 | 0.0 | 0.00 Modify | 0.0017381 | 0.0017381 | 0.0017381 | 0.0 | 0.01 Other | | 0.8335 | | | 4.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5880 ave 5880 max 5880 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35850 ave 35850 max 35850 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35850 Ave neighs/atom = 309.052 Neighbor list builds = 116 Dangerous builds = 68 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 610499 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 610499 -344.73265 -344.73265 -150.85768 91.029693 72.871132 -616.47385 -344.73265 0 610500 -344.73279 -344.73279 99.532977 115.29945 100.90003 82.39945 -344.73279 0 610600 -344.73507 -344.73507 14.074302 -5.1141956 24.898447 22.438655 -344.73507 0 610700 -344.7351 -344.7351 -1.0906443 -1.8218032 -0.44739938 -1.0027303 -344.7351 0 610800 -344.7351 -344.7351 1.2256108 1.973134 2.0628144 -0.35911589 -344.7351 0 610900 -344.7351 -344.7351 0.41680866 0.57161155 0.09498365 0.58383076 -344.7351 0 611000 -344.7351 -344.7351 -0.0010691869 -0.0012740846 0.00035004184 -0.0022835177 -344.7351 0 611100 -344.7351 -344.7351 -0.016739284 -0.02832351 0.0003422182 -0.02223656 -344.7351 0 611200 -344.7351 -344.7351 -5.5687854e-06 0.0009630618 -0.00055020214 -0.00042956601 -344.7351 0 611300 -344.7351 -344.7351 -1.218838e-07 1.9921337e-07 -4.996346e-07 -6.5230167e-08 -344.7351 0 611400 -344.7351 -344.7351 -7.4431902e-09 -1.7181614e-08 3.8761558e-09 -9.0241128e-09 -344.7351 0 Loop time of 19.1536 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 = -344.732650296 -344.735100966 -344.735100966 Force two-norm initial, final = 0.799902 2.54428e-11 Force max component initial, final = 0.756389 2.10753e-11 Final line search alpha, max atom move = 1 2.10753e-11 Iterations, force evaluations = 901 1802 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.09 | 17.09 | 17.09 | 0.0 | 89.23 Neigh | 0.7306 | 0.7306 | 0.7306 | 0.0 | 3.81 Comm | 0.30281 | 0.30281 | 0.30281 | 0.0 | 1.58 Output | 0.00030923 | 0.00030923 | 0.00030923 | 0.0 | 0.00 Modify | 0.0019343 | 0.0019343 | 0.0019343 | 0.0 | 0.01 Other | | 1.028 | | | 5.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5879 ave 5879 max 5879 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35870 ave 35870 max 35870 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35870 Ave neighs/atom = 309.224 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 : 611400 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 611400 -344.78658 -344.78658 -81.034124 -10.904718 115.48482 -347.68248 -344.78658 0 611500 -344.7874 -344.7874 2.9541258 -3.0186254 6.5969712 5.2840317 -344.7874 0 611600 -344.78742 -344.78742 0.63112677 0.88706332 0.622846 0.38347099 -344.78742 0 611700 -344.78742 -344.78742 -0.91068824 0.18619834 1.3478904 -4.2661535 -344.78742 0 611800 -344.78742 -344.78742 -0.037376593 0.0079948516 0.016710488 -0.13683512 -344.78742 0 611900 -344.78742 -344.78742 0.0086633836 0.026064224 -0.049988366 0.049914293 -344.78742 0 612000 -344.78742 -344.78742 0.075326623 0.093888422 0.0017830157 0.13030843 -344.78742 0 612100 -344.78742 -344.78742 0.02524181 0.10103822 0.0049512913 -0.030264078 -344.78742 0 612200 -344.78742 -344.78742 0.00039567197 0.00066165266 0.00099144615 -0.00046608289 -344.78742 0 612300 -344.78742 -344.78742 4.3921239e-05 2.5223173e-05 4.6908936e-05 5.9631607e-05 -344.78742 0 612400 -344.78742 -344.78742 1.1204413e-07 9.1757462e-08 1.3682172e-07 1.075532e-07 -344.78742 0 612437 -344.78742 -344.78742 -1.0933062e-08 -1.2106729e-08 -1.6775419e-08 -3.9170366e-09 -344.78742 0 Loop time of 21.9291 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 = -344.786579487 -344.787416318 -344.787416318 Force two-norm initial, final = 0.467758 8.72849e-11 Force max component initial, final = 0.426522 2.05763e-11 Final line search alpha, max atom move = 1 2.05763e-11 Iterations, force evaluations = 1037 2074 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.609 | 19.609 | 19.609 | 0.0 | 89.42 Neigh | 0.52878 | 0.52878 | 0.52878 | 0.0 | 2.41 Comm | 0.58834 | 0.58834 | 0.58834 | 0.0 | 2.68 Output | 0.020777 | 0.020777 | 0.020777 | 0.0 | 0.09 Modify | 0.0022013 | 0.0022013 | 0.0022013 | 0.0 | 0.01 Other | | 1.18 | | | 5.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5878 ave 5878 max 5878 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35866 ave 35866 max 35866 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35866 Ave neighs/atom = 309.19 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 : 612437 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 612437 -344.79814 -344.79814 -18.401969 -134.13422 150.02122 -71.092902 -344.79814 0 612500 -344.79823 -344.79823 -3.4770839 0.31753573 -1.7161993 -9.0325881 -344.79823 0 612600 -344.79823 -344.79823 -1.1724153 -1.2614354 -0.88069443 -1.3751161 -344.79823 0 612700 -344.79823 -344.79823 -1.1826839 -1.3097161 -1.760711 -0.4776247 -344.79823 0 612800 -344.79823 -344.79823 -0.011045738 -0.026423236 -0.050479442 0.043765464 -344.79823 0 612880 -344.79823 -344.79823 4.6442268e-05 0.00016936019 -8.063102e-05 5.0597631e-05 -344.79823 0 Loop time of 9.26283 on 1 procs for 443 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -344.798140153 -344.798232291 -344.798232291 Force two-norm initial, final = 0.264677 2.56012e-06 Force max component initial, final = 0.184024 5.69647e-07 Final line search alpha, max atom move = 1 5.69647e-07 Iterations, force evaluations = 443 886 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.3637 | 8.3637 | 8.3637 | 0.0 | 90.29 Neigh | 0.16185 | 0.16185 | 0.16185 | 0.0 | 1.75 Comm | 0.253 | 0.253 | 0.253 | 0.0 | 2.73 Output | 0.00016093 | 0.00016093 | 0.00016093 | 0.0 | 0.00 Modify | 0.00090241 | 0.00090241 | 0.00090241 | 0.0 | 0.01 Other | | 0.4832 | | | 5.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5886 ave 5886 max 5886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35898 ave 35898 max 35898 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35898 Ave neighs/atom = 309.466 Neighbor list builds = 20 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 612880 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 612880 -344.76881 -344.76881 51.434723 -242.75134 184.22706 212.82845 -344.76881 0 612900 -344.76911 -344.76911 12.93726 17.255 2.3732057 19.183574 -344.76911 0 613000 -344.76916 -344.76916 -2.8423481 -8.9232361 -2.0437176 2.4399093 -344.76916 0 613100 -344.76916 -344.76916 0.60151079 1.6429926 0.64232465 -0.48078491 -344.76916 0 613200 -344.76916 -344.76916 0.803241 0.84187774 0.68958832 0.87825694 -344.76916 0 613300 -344.76916 -344.76916 0.029410342 0.043621565 -0.026086046 0.070695506 -344.76916 0 613393 -344.76916 -344.76916 0.020843826 0.01242177 0.013475882 0.036633825 -344.76916 0 Loop time of 11.0018 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 = -344.768809172 -344.769164015 -344.769164015 Force two-norm initial, final = 0.462604 5.1949e-05 Force max component initial, final = 0.297766 4.4934e-05 Final line search alpha, max atom move = 1 4.4934e-05 Iterations, force evaluations = 513 1026 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.5895 | 9.5895 | 9.5895 | 0.0 | 87.16 Neigh | 0.43837 | 0.43837 | 0.43837 | 0.0 | 3.98 Comm | 0.273 | 0.273 | 0.273 | 0.0 | 2.48 Output | 0.00017118 | 0.00017118 | 0.00017118 | 0.0 | 0.00 Modify | 0.0010645 | 0.0010645 | 0.0010645 | 0.0 | 0.01 Other | | 0.6997 | | | 6.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5886 ave 5886 max 5886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35878 ave 35878 max 35878 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35878 Ave neighs/atom = 309.293 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 : 613393 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 613393 -344.7056 -344.7056 100.90681 -337.87309 206.18387 434.40966 -344.7056 0 613400 -344.70648 -344.70648 11.430157 46.550597 -8.8056563 -3.4544679 -344.70648 0 613500 -344.70687 -344.70687 13.056803 7.8203593 19.986351 11.3637 -344.70687 0 613600 -344.70688 -344.70688 -1.0756156 -1.0469936 -1.7180194 -0.46183382 -344.70688 0 613700 -344.70689 -344.70689 -0.15005393 -0.18907095 -0.1410995 -0.11999136 -344.70689 0 613800 -344.70689 -344.70689 0.00021547113 0.0005165047 0.00093518589 -0.00080527719 -344.70689 0 613900 -344.70689 -344.70689 3.8730761e-06 1.4345969e-05 -1.0636449e-05 7.9097088e-06 -344.70689 0 613926 -344.70689 -344.70689 1.7164936e-07 -8.8221592e-07 2.7123463e-06 -1.3151823e-06 -344.70689 0 Loop time of 11.6859 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 = -344.70559619 -344.706886145 -344.706886145 Force two-norm initial, final = 0.73821 5.08021e-09 Force max component initial, final = 0.532888 3.32701e-09 Final line search alpha, max atom move = 1 3.32701e-09 Iterations, force evaluations = 533 1066 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.223 | 10.223 | 10.223 | 0.0 | 87.49 Neigh | 0.58086 | 0.58086 | 0.58086 | 0.0 | 4.97 Comm | 0.1951 | 0.1951 | 0.1951 | 0.0 | 1.67 Output | 0.00022221 | 0.00022221 | 0.00022221 | 0.0 | 0.00 Modify | 0.0011082 | 0.0011082 | 0.0011082 | 0.0 | 0.01 Other | | 0.6852 | | | 5.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5886 ave 5886 max 5886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35870 ave 35870 max 35870 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35870 Ave neighs/atom = 309.224 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 : 613926 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 613926 -344.61854 -344.61854 142.35956 -397.41074 214.47528 610.01414 -344.61854 0 614000 -344.62088 -344.62088 -1.1059879 1.6868427 -3.9081799 -1.0966264 -344.62088 0 614100 -344.62091 -344.62091 1.5342198 0.68365609 2.3624345 1.5565689 -344.62091 0 614200 -344.62091 -344.62091 0.37862084 0.21105651 0.2426773 0.68212872 -344.62091 0 614300 -344.62091 -344.62091 -0.12063218 0.29949874 0.3136175 -0.97501277 -344.62091 0 614400 -344.62091 -344.62091 -0.00020650569 0.0010129127 0.0051198551 -0.0067522849 -344.62091 0 614500 -344.62091 -344.62091 0.0029820512 -0.019856369 0.0038436455 0.024958877 -344.62091 0 614600 -344.62091 -344.62091 -6.1837794e-06 0.00047856897 -0.00012882197 -0.00036829834 -344.62091 0 614641 -344.62091 -344.62091 1.0634821e-05 0.00055688823 2.0494014e-05 -0.00054547778 -344.62091 0 Loop time of 15.5039 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 = -344.618535039 -344.62091417 -344.62091417 Force two-norm initial, final = 0.95657 1.37872e-06 Force max component initial, final = 0.74838 6.83509e-07 Final line search alpha, max atom move = 1 6.83509e-07 Iterations, force evaluations = 715 1430 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.692 | 13.692 | 13.692 | 0.0 | 88.32 Neigh | 0.62752 | 0.62752 | 0.62752 | 0.0 | 4.05 Comm | 0.34501 | 0.34501 | 0.34501 | 0.0 | 2.23 Output | 0.00024962 | 0.00024962 | 0.00024962 | 0.0 | 0.00 Modify | 0.0015497 | 0.0015497 | 0.0015497 | 0.0 | 0.01 Other | | 0.8371 | | | 5.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5886 ave 5886 max 5886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35870 ave 35870 max 35870 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35870 Ave neighs/atom = 309.224 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 : 614641 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 614641 -344.51898 -344.51898 168.05121 -422.82391 218.10713 708.87042 -344.51898 0 614700 -344.52202 -344.52202 5.1335892 18.265973 -17.882143 15.016938 -344.52202 0 614800 -344.52209 -344.52209 -0.77553797 0.33094985 -4.3726609 1.7150972 -344.52209 0 614900 -344.52209 -344.52209 -0.66461627 -0.44973187 -0.92919352 -0.6149234 -344.52209 0 615000 -344.52209 -344.52209 -0.39202309 -0.49528944 -0.28792846 -0.39285136 -344.52209 0 615100 -344.52209 -344.52209 0.03552817 0.040542332 0.025238839 0.040803339 -344.52209 0 615200 -344.52209 -344.52209 0.0011731422 0.0013777426 0.0017890251 0.00035265881 -344.52209 0 615300 -344.52209 -344.52209 9.0064539e-07 3.315224e-06 3.0845131e-07 -9.2173909e-07 -344.52209 0 615357 -344.52209 -344.52209 2.2175876e-07 -4.187733e-08 2.1701348e-07 4.9014014e-07 -344.52209 0 Loop time of 15.2053 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 = -344.518976947 -344.52209055 -344.52209055 Force two-norm initial, final = 1.07777 6.61649e-10 Force max component initial, final = 0.869792 6.01331e-10 Final line search alpha, max atom move = 1 6.01331e-10 Iterations, force evaluations = 716 1432 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.518 | 13.518 | 13.518 | 0.0 | 88.90 Neigh | 0.58416 | 0.58416 | 0.58416 | 0.0 | 3.84 Comm | 0.28678 | 0.28678 | 0.28678 | 0.0 | 1.89 Output | 0.00026393 | 0.00026393 | 0.00026393 | 0.0 | 0.00 Modify | 0.0014722 | 0.0014722 | 0.0014722 | 0.0 | 0.01 Other | | 0.8148 | | | 5.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5886 ave 5886 max 5886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35850 ave 35850 max 35850 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35850 Ave neighs/atom = 309.052 Neighbor list builds = 86 Dangerous builds = 48 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 615357 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 615357 -344.41685 -344.41685 175.25427 -413.84699 209.33512 730.27469 -344.41685 0 615400 -344.41995 -344.41995 27.149011 9.3813903 -28.621754 100.6874 -344.41995 0 615500 -344.42012 -344.42012 -5.3041912 6.2821748 -15.028364 -7.1663844 -344.42012 0 615600 -344.42013 -344.42013 -0.37727405 -0.19398822 -1.3385399 0.400706 -344.42013 0 615700 -344.42013 -344.42013 -0.57105918 -1.999913 -1.8615736 2.148309 -344.42013 0 615800 -344.42013 -344.42013 -0.60067292 -0.71855754 -0.57007537 -0.51338585 -344.42013 0 615900 -344.42013 -344.42013 -0.031739263 -0.012611444 0.034755475 -0.11736182 -344.42013 0 616000 -344.42013 -344.42013 0.03526437 0.10286758 0.090118629 -0.087193095 -344.42013 0 616100 -344.42013 -344.42013 -0.0048232345 -0.010127929 -0.012942103 0.008600328 -344.42013 0 616200 -344.42013 -344.42013 2.4448782e-06 4.8222857e-05 6.9212077e-05 -0.0001101003 -344.42013 0 616300 -344.42013 -344.42013 3.1087341e-05 5.7701128e-05 3.4864123e-06 3.2074484e-05 -344.42013 0 616341 -344.42013 -344.42013 -2.88476e-07 1.0309304e-06 -4.1524427e-06 2.2560842e-06 -344.42013 0 Loop time of 21.1397 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 = -344.416852457 -344.420129929 -344.420129929 Force two-norm initial, final = 1.09347 6.25832e-09 Force max component initial, final = 0.896218 5.09626e-09 Final line search alpha, max atom move = 1 5.09626e-09 Iterations, force evaluations = 984 1968 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.83 | 18.83 | 18.83 | 0.0 | 89.07 Neigh | 0.80759 | 0.80759 | 0.80759 | 0.0 | 3.82 Comm | 0.44577 | 0.44577 | 0.44577 | 0.0 | 2.11 Output | 0.00039697 | 0.00039697 | 0.00039697 | 0.0 | 0.00 Modify | 0.0020759 | 0.0020759 | 0.0020759 | 0.0 | 0.01 Other | | 1.054 | | | 4.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5878 ave 5878 max 5878 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35850 ave 35850 max 35850 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35850 Ave neighs/atom = 309.052 Neighbor list builds = 124 Dangerous builds = 77 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 616341 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 616341 -344.3208 -344.3208 160.23829 -389.87662 179.09835 691.49312 -344.3208 0 616400 -344.32361 -344.32361 -6.2845709 -22.697299 6.2115814 -2.3679948 -344.32361 0 616500 -344.32369 -344.32369 -1.2809422 -1.2516343 -1.1350669 -1.4561253 -344.32369 0 616600 -344.32369 -344.32369 -0.063102985 1.4954864 -0.57342973 -1.1113656 -344.32369 0 616700 -344.32369 -344.32369 0.13847169 0.21946469 0.31350916 -0.11755877 -344.32369 0 616800 -344.32369 -344.32369 0.091445293 0.10576021 0.18130484 -0.012729174 -344.32369 0 616900 -344.32369 -344.32369 -0.057583245 -0.023658073 0.078584446 -0.22767611 -344.32369 0 617000 -344.32369 -344.32369 -0.010928276 0.014129812 0.036914507 -0.083829146 -344.32369 0 617100 -344.32369 -344.32369 -0.0044154418 -0.0036617699 -0.0069744054 -0.00261015 -344.32369 0 617200 -344.32369 -344.32369 -2.6659275e-06 -4.706065e-05 2.4649129e-05 1.4413738e-05 -344.32369 0 617248 -344.32369 -344.32369 -6.9961823e-08 -7.8439638e-08 -3.6062821e-08 -9.538301e-08 -344.32369 0 Loop time of 19.2356 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 = -344.320797633 -344.323692436 -344.323692436 Force two-norm initial, final = 1.02916 6.91622e-10 Force max component initial, final = 0.848794 1.43593e-10 Final line search alpha, max atom move = 1 1.43593e-10 Iterations, force evaluations = 907 1814 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.459 | 17.459 | 17.459 | 0.0 | 90.76 Neigh | 0.67676 | 0.67676 | 0.67676 | 0.0 | 3.52 Comm | 0.23759 | 0.23759 | 0.23759 | 0.0 | 1.24 Output | 0.0003593 | 0.0003593 | 0.0003593 | 0.0 | 0.00 Modify | 0.0019157 | 0.0019157 | 0.0019157 | 0.0 | 0.01 Other | | 0.8602 | | | 4.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5896 ave 5896 max 5896 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35822 ave 35822 max 35822 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35822 Ave neighs/atom = 308.81 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 : 617248 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 617248 -344.23693 -344.23693 150.84853 -330.75559 148.47655 634.82462 -344.23693 0 617300 -344.23916 -344.23916 -6.4028326 -14.666969 -2.336658 -2.2048709 -344.23916 0 617400 -344.23921 -344.23921 -1.5634086 -2.0682522 -0.13815846 -2.483815 -344.23921 0 617500 -344.23921 -344.23921 0.35490805 -0.39646245 0.075136647 1.38605 -344.23921 0 617600 -344.23921 -344.23921 0.11567249 0.0049915644 0.04157703 0.30044888 -344.23921 0 617700 -344.23921 -344.23921 0.24717182 0.33002601 -0.10437059 0.51586003 -344.23921 0 617800 -344.23921 -344.23921 -0.091203613 -0.14845769 -0.0264363 -0.098716846 -344.23921 0 617898 -344.23921 -344.23921 0.044229753 0.035147083 0.03921868 0.058323496 -344.23921 0 Loop time of 13.9931 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 = -344.236926013 -344.239213759 -344.239213759 Force two-norm initial, final = 0.923702 9.74515e-05 Force max component initial, final = 0.779377 7.15973e-05 Final line search alpha, max atom move = 1 7.15973e-05 Iterations, force evaluations = 650 1300 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.48 | 12.48 | 12.48 | 0.0 | 89.18 Neigh | 0.60973 | 0.60973 | 0.60973 | 0.0 | 4.36 Comm | 0.21751 | 0.21751 | 0.21751 | 0.0 | 1.55 Output | 0.00021124 | 0.00021124 | 0.00021124 | 0.0 | 0.00 Modify | 0.021702 | 0.021702 | 0.021702 | 0.0 | 0.16 Other | | 0.6644 | | | 4.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5889 ave 5889 max 5889 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35818 ave 35818 max 35818 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35818 Ave neighs/atom = 308.776 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 : 617898 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 617898 -344.1696 -344.1696 118.55259 -260.00404 112.761 502.90081 -344.1696 0 617900 -344.16975 -344.16975 4.1479872 -13.263526 70.050394 -44.342907 -344.16975 0 618000 -344.17107 -344.17107 -24.015817 -27.781576 -8.3263547 -35.939522 -344.17107 0 618100 -344.17108 -344.17108 4.5250552 3.0966098 1.8636981 8.6148577 -344.17108 0 618200 -344.17108 -344.17108 -1.0277593 -0.22511777 -0.58088539 -2.2772747 -344.17108 0 618300 -344.17108 -344.17108 0.12962021 -0.88366245 1.1522022 0.12032088 -344.17108 0 618400 -344.17108 -344.17108 0.39097504 -0.23741416 0.44116807 0.9691712 -344.17108 0 618500 -344.17108 -344.17108 0.0669968 -0.069432278 0.099733912 0.17068876 -344.17108 0 618600 -344.17108 -344.17108 0.17029545 0.26524334 0.19546307 0.050179949 -344.17108 0 618700 -344.17108 -344.17108 0.041375089 0.079652117 -0.012164102 0.056637252 -344.17108 0 618800 -344.17108 -344.17108 -0.0059061835 0.0038564875 -0.0072756742 -0.014299364 -344.17108 0 618900 -344.17108 -344.17108 -0.00060820194 0.001208325 0.0041878629 -0.0072207937 -344.17108 0 619000 -344.17108 -344.17108 0.0018555103 0.0024138193 0.0014992093 0.0016535024 -344.17108 0 619100 -344.17108 -344.17108 0.0015976298 0.0029524934 0.0003691439 0.0014712521 -344.17108 0 619200 -344.17108 -344.17108 0.0014007402 -0.0017017926 0.002020696 0.0038833173 -344.17108 0 619300 -344.17108 -344.17108 0.0003341943 0.00065862279 -0.00034559191 0.00068955203 -344.17108 0 619400 -344.17108 -344.17108 -1.8953767e-07 -1.2581883e-07 -2.7399229e-07 -1.6880191e-07 -344.17108 0 619500 -344.17108 -344.17108 2.7374223e-09 8.7540842e-08 6.2038006e-08 -1.4136658e-07 -344.17108 0 619542 -344.17108 -344.17108 8.9180736e-09 -1.6540382e-08 3.8507908e-09 3.9443812e-08 -344.17108 0 Loop time of 34.6788 on 1 procs for 1644 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -344.169602731 -344.171084096 -344.171084096 Force two-norm initial, final = 0.730254 5.30925e-11 Force max component initial, final = 0.617518 4.84304e-11 Final line search alpha, max atom move = 1 4.84304e-11 Iterations, force evaluations = 1644 3288 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.387 | 31.387 | 31.387 | 0.0 | 90.51 Neigh | 0.88684 | 0.88684 | 0.88684 | 0.0 | 2.56 Comm | 0.576 | 0.576 | 0.576 | 0.0 | 1.66 Output | 0.00063682 | 0.00063682 | 0.00063682 | 0.0 | 0.00 Modify | 0.01968 | 0.01968 | 0.01968 | 0.0 | 0.06 Other | | 1.808 | | | 5.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5881 ave 5881 max 5881 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35818 ave 35818 max 35818 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35818 Ave neighs/atom = 308.776 Neighbor list builds = 127 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 : 619542 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 619542 -344.12166 -344.12166 84.769985 -182.92075 78.51073 358.71998 -344.12166 0 619600 -344.1224 -344.1224 -0.75888734 -4.0436444 1.0991847 0.66779765 -344.1224 0 619700 -344.12242 -344.12242 1.1856267 2.3868765 -0.23995258 1.4099561 -344.12242 0 619800 -344.12242 -344.12242 0.93336281 1.8986064 0.86203983 0.039442183 -344.12242 0 619900 -344.12242 -344.12242 0.31292777 0.37932458 0.3666053 0.19285343 -344.12242 0 620000 -344.12242 -344.12242 -0.1387684 -0.031145329 -0.057022709 -0.32813716 -344.12242 0 620100 -344.12242 -344.12242 -0.0060458353 -0.018795233 -0.028129552 0.028787279 -344.12242 0 620200 -344.12242 -344.12242 -0.020954805 -0.013778688 -0.010301835 -0.038783893 -344.12242 0 620298 -344.12242 -344.12242 0.00031910695 0.0011820351 0.0016006037 -0.001825318 -344.12242 0 Loop time of 16.0664 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 = -344.121664959 -344.122423757 -344.122423757 Force two-norm initial, final = 0.519183 4.34125e-06 Force max component initial, final = 0.440541 2.24143e-06 Final line search alpha, max atom move = 1 2.24143e-06 Iterations, force evaluations = 756 1512 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.477 | 14.477 | 14.477 | 0.0 | 90.11 Neigh | 0.42023 | 0.42023 | 0.42023 | 0.0 | 2.62 Comm | 0.26807 | 0.26807 | 0.26807 | 0.0 | 1.67 Output | 0.00025582 | 0.00025582 | 0.00025582 | 0.0 | 0.00 Modify | 0.0015757 | 0.0015757 | 0.0015757 | 0.0 | 0.01 Other | | 0.8995 | | | 5.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5889 ave 5889 max 5889 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35806 ave 35806 max 35806 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35806 Ave neighs/atom = 308.672 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 : 620298 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 620298 -344.09488 -344.09488 41.295378 -108.37874 41.590523 190.67435 -344.09488 0 620300 -344.0949 -344.0949 26.56337 56.982467 29.650275 -6.9426322 -344.0949 0 620400 -344.09512 -344.09512 -2.8352561 -3.4036989 -4.6227235 -0.47934575 -344.09512 0 620500 -344.09512 -344.09512 0.65518802 0.49341758 -0.15240955 1.6245561 -344.09512 0 620600 -344.09512 -344.09512 0.5357807 0.6011735 0.33751017 0.66865841 -344.09512 0 620700 -344.09512 -344.09512 -0.00042121291 0.001666482 0.0037621112 -0.0066922319 -344.09512 0 620800 -344.09512 -344.09512 0.028881825 0.0036537933 0.099297225 -0.016305544 -344.09512 0 620900 -344.09512 -344.09512 0.030740498 0.015489988 0.043331688 0.033399819 -344.09512 0 621000 -344.09512 -344.09512 0.004926605 0.0056722066 0.0040884155 0.0050191929 -344.09512 0 621100 -344.09512 -344.09512 -1.3848294e-07 2.3449572e-06 -2.679586e-06 -8.0819949e-08 -344.09512 0 621125 -344.09512 -344.09512 3.2671427e-08 8.3407925e-07 -1.0692253e-06 3.331603e-07 -344.09512 0 Loop time of 17.429 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 = -344.094881287 -344.095117411 -344.095117411 Force two-norm initial, final = 0.283074 1.72684e-09 Force max component initial, final = 0.234177 1.3132e-09 Final line search alpha, max atom move = 1 1.3132e-09 Iterations, force evaluations = 827 1654 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.879 | 15.879 | 15.879 | 0.0 | 91.10 Neigh | 0.31558 | 0.31558 | 0.31558 | 0.0 | 1.81 Comm | 0.33144 | 0.33144 | 0.33144 | 0.0 | 1.90 Output | 0.02063 | 0.02063 | 0.02063 | 0.0 | 0.12 Modify | 0.0017056 | 0.0017056 | 0.0017056 | 0.0 | 0.01 Other | | 0.8811 | | | 5.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5889 ave 5889 max 5889 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35822 ave 35822 max 35822 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35822 Ave neighs/atom = 308.81 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 : 621125 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 621125 -344.09045 -344.09045 6.1195427 -21.039811 9.9332239 29.465215 -344.09045 0 621200 -344.09047 -344.09047 -1.0063145 -0.81676241 -2.1353257 -0.066855518 -344.09047 0 621300 -344.09047 -344.09047 -0.31230606 0.26166589 0.45430735 -1.6528914 -344.09047 0 621400 -344.09047 -344.09047 -0.12109468 -0.24544752 -0.13638298 0.018546474 -344.09047 0 621500 -344.09047 -344.09047 -0.060366165 -0.098491094 -0.30984644 0.22723904 -344.09047 0 621600 -344.09047 -344.09047 0.0010663056 -0.014758204 -0.026952234 0.044909355 -344.09047 0 621700 -344.09047 -344.09047 -4.9499181e-06 -1.6055728e-05 2.2336653e-05 -2.113068e-05 -344.09047 0 621800 -344.09047 -344.09047 -2.7300061e-07 1.7882761e-06 1.5964552e-06 -4.2037332e-06 -344.09047 0 621900 -344.09047 -344.09047 5.5339516e-08 4.295377e-08 8.7588819e-08 3.5475959e-08 -344.09047 0 621985 -344.09047 -344.09047 -7.4879576e-09 -9.9157245e-09 -5.4936129e-09 -7.0545352e-09 -344.09047 0 Loop time of 17.7765 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 = -344.09044939 -344.090469342 -344.090469342 Force two-norm initial, final = 0.0503319 1.76263e-11 Force max component initial, final = 0.0361896 1.21789e-11 Final line search alpha, max atom move = 1 1.21789e-11 Iterations, force evaluations = 860 1720 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.41 | 16.41 | 16.41 | 0.0 | 92.31 Neigh | 0.029622 | 0.029622 | 0.029622 | 0.0 | 0.17 Comm | 0.30608 | 0.30608 | 0.30608 | 0.0 | 1.72 Output | 0.00030637 | 0.00030637 | 0.00030637 | 0.0 | 0.00 Modify | 0.0018272 | 0.0018272 | 0.0018272 | 0.0 | 0.01 Other | | 1.029 | | | 5.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5881 ave 5881 max 5881 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35802 ave 35802 max 35802 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35802 Ave neighs/atom = 308.638 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 : 621985 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 621985 -344.10854 -344.10854 -35.364753 69.472013 -31.291433 -144.27484 -344.10854 0 622000 -344.10863 -344.10863 -27.305573 -9.5675987 -67.40285 -4.9462716 -344.10863 0 622100 -344.10865 -344.10865 -3.1677549 -5.7104815 -0.57792143 -3.214862 -344.10865 0 622200 -344.10865 -344.10865 -0.55281119 -0.25672807 -0.30604975 -1.0956557 -344.10865 0 622300 -344.10865 -344.10865 -0.03548535 -0.026132941 -0.31217255 0.23184944 -344.10865 0 622400 -344.10865 -344.10865 0.01982819 0.081921572 0.013121131 -0.035558132 -344.10865 0 622500 -344.10865 -344.10865 0.00074229786 0.00019946219 -0.00013842471 0.0021658561 -344.10865 0 622600 -344.10865 -344.10865 -2.6465952e-06 -9.4940558e-06 -4.2855327e-05 4.4409597e-05 -344.10865 0 622700 -344.10865 -344.10865 5.8319705e-08 5.9359399e-08 1.0126351e-07 1.4336201e-08 -344.10865 0 622800 -344.10865 -344.10865 -3.6115057e-08 -5.7960977e-08 -1.4831216e-08 -3.5552978e-08 -344.10865 0 622803 -344.10865 -344.10865 9.1898806e-09 1.2971693e-08 4.3119614e-09 1.0285988e-08 -344.10865 0 Loop time of 17.1286 on 1 procs for 818 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -344.108537575 -344.108654605 -344.108654605 Force two-norm initial, final = 0.206053 2.34283e-11 Force max component initial, final = 0.177202 1.59309e-11 Final line search alpha, max atom move = 1 1.59309e-11 Iterations, force evaluations = 818 1636 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.753 | 15.753 | 15.753 | 0.0 | 91.97 Neigh | 0.16588 | 0.16588 | 0.16588 | 0.0 | 0.97 Comm | 0.21112 | 0.21112 | 0.21112 | 0.0 | 1.23 Output | 0.00033879 | 0.00033879 | 0.00033879 | 0.0 | 0.00 Modify | 0.0017276 | 0.0017276 | 0.0017276 | 0.0 | 0.01 Other | | 0.9969 | | | 5.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5881 ave 5881 max 5881 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35782 ave 35782 max 35782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35782 Ave neighs/atom = 308.466 Neighbor list builds = 24 Dangerous builds = 14 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 622803 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 622803 -344.14847 -344.14847 -64.286974 154.55035 -61.698741 -285.71253 -344.14847 0 622900 -344.14896 -344.14896 -3.7178738 -24.329874 4.1052278 9.0710252 -344.14896 0 623000 -344.14896 -344.14896 0.50392861 -1.1808329 0.56378062 2.1288381 -344.14896 0 623100 -344.14896 -344.14896 0.18839008 -0.13722617 -0.45880542 1.1612018 -344.14896 0 623200 -344.14896 -344.14896 0.10511859 0.18730792 0.18299663 -0.05494877 -344.14896 0 623300 -344.14896 -344.14896 0.076920884 0.056855523 0.0096867168 0.16422041 -344.14896 0 623400 -344.14896 -344.14896 -0.051712387 -0.075598824 -0.10119131 0.021652968 -344.14896 0 623500 -344.14896 -344.14896 -0.0063762044 -0.023459575 0.028590198 -0.024259236 -344.14896 0 623577 -344.14896 -344.14896 0.0032910002 0.0030020715 0.02700974 -0.020138811 -344.14896 0 Loop time of 16.5185 on 1 procs for 774 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -344.14846732 -344.148964951 -344.148964951 Force two-norm initial, final = 0.418309 4.34402e-05 Force max component initial, final = 0.350904 3.31739e-05 Final line search alpha, max atom move = 1 3.31739e-05 Iterations, force evaluations = 774 1548 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.903 | 14.903 | 14.903 | 0.0 | 90.22 Neigh | 0.50207 | 0.50207 | 0.50207 | 0.0 | 3.04 Comm | 0.38762 | 0.38762 | 0.38762 | 0.0 | 2.35 Output | 0.00028968 | 0.00028968 | 0.00028968 | 0.0 | 0.00 Modify | 0.0016084 | 0.0016084 | 0.0016084 | 0.0 | 0.01 Other | | 0.7241 | | | 4.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5872 ave 5872 max 5872 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35766 ave 35766 max 35766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35766 Ave neighs/atom = 308.328 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 : 623577 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 623577 -344.2086 -344.2086 -98.007645 229.25562 -94.229409 -429.04914 -344.2086 0 623600 -344.20959 -344.20959 3.8646507 2.7802026 15.681752 -6.8680023 -344.20959 0 623700 -344.20971 -344.20971 -5.6275177 -4.1113259 -2.8901002 -9.881127 -344.20971 0 623800 -344.20972 -344.20972 0.2524235 0.89826967 0.66216785 -0.80316701 -344.20972 0 623900 -344.20972 -344.20972 0.13829703 0.41443773 -0.45053033 0.4509837 -344.20972 0 624000 -344.20972 -344.20972 0.077482763 0.71779657 -0.035503224 -0.44984506 -344.20972 0 624100 -344.20972 -344.20972 -0.0013231466 -0.010086883 -0.01932387 0.025441312 -344.20972 0 624200 -344.20972 -344.20972 -0.027432674 -0.038131634 -0.020087415 -0.024078973 -344.20972 0 624260 -344.20972 -344.20972 -0.0087657487 -0.011802647 -0.013256937 -0.0012376622 -344.20972 0 Loop time of 14.6691 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 = -344.208595154 -344.209715702 -344.209715702 Force two-norm initial, final = 0.626712 2.98706e-05 Force max component initial, final = 0.52693 1.62805e-05 Final line search alpha, max atom move = 1 1.62805e-05 Iterations, force evaluations = 683 1366 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.911 | 12.911 | 12.911 | 0.0 | 88.01 Neigh | 0.64139 | 0.64139 | 0.64139 | 0.0 | 4.37 Comm | 0.3711 | 0.3711 | 0.3711 | 0.0 | 2.53 Output | 0.00024819 | 0.00024819 | 0.00024819 | 0.0 | 0.00 Modify | 0.001447 | 0.001447 | 0.001447 | 0.0 | 0.01 Other | | 0.744 | | | 5.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5879 ave 5879 max 5879 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35783 ave 35783 max 35783 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35783 Ave neighs/atom = 308.474 Neighbor list builds = 94 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 : 624260 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 624260 -344.28636 -344.28636 -126.4679 295.82522 -125.22084 -550.00809 -344.28636 0 624300 -344.28812 -344.28812 3.9140828 4.3257251 -6.101625 13.518148 -344.28812 0 624400 -344.28821 -344.28821 -1.1850024 2.3909893 -4.3789398 -1.5670568 -344.28821 0 624500 -344.28822 -344.28822 -0.12240233 0.021318599 -0.030891891 -0.35763371 -344.28822 0 624600 -344.28822 -344.28822 0.024821323 0.010097822 0.0034029169 0.060963231 -344.28822 0 624645 -344.28822 -344.28822 -0.048926707 -0.051783427 -0.028959336 -0.066037358 -344.28822 0 Loop time of 8.63625 on 1 procs for 385 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -344.286355558 -344.288217311 -344.288217311 Force two-norm initial, final = 0.805427 0.000135277 Force max component initial, final = 0.675405 8.11003e-05 Final line search alpha, max atom move = 1 8.11003e-05 Iterations, force evaluations = 385 770 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.2773 | 7.2773 | 7.2773 | 0.0 | 84.26 Neigh | 0.78488 | 0.78488 | 0.78488 | 0.0 | 9.09 Comm | 0.17058 | 0.17058 | 0.17058 | 0.0 | 1.98 Output | 0.00020194 | 0.00020194 | 0.00020194 | 0.0 | 0.00 Modify | 0.00082159 | 0.00082159 | 0.00082159 | 0.0 | 0.01 Other | | 0.4025 | | | 4.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5878 ave 5878 max 5878 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35800 ave 35800 max 35800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35800 Ave neighs/atom = 308.621 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 : 624645 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 624645 -344.37797 -344.37797 -147.93151 358.42947 -159.18418 -643.03983 -344.37797 0 624700 -344.38048 -344.38048 22.707073 25.98298 9.8039629 32.334277 -344.38048 0 624800 -344.38055 -344.38055 -1.9739009 -6.7694444 -5.125199 5.9729407 -344.38055 0 624900 -344.38055 -344.38055 -0.96039598 -2.7517895 -2.1125811 1.9831828 -344.38055 0 625000 -344.38055 -344.38055 0.92742555 0.9022739 0.1724325 1.7075702 -344.38055 0 625100 -344.38055 -344.38055 -0.27223443 0.39444803 -0.36181397 -0.84933735 -344.38055 0 625200 -344.38055 -344.38055 0.2800214 0.24330784 0.4319092 0.16484716 -344.38055 0 625300 -344.38055 -344.38055 -0.049170948 -0.031664272 -0.071506509 -0.044342064 -344.38055 0 625400 -344.38055 -344.38055 9.1232552e-05 0.0011310985 -0.00069031022 -0.00016709061 -344.38055 0 625500 -344.38055 -344.38055 1.7144696e-07 1.1639856e-05 6.1114889e-06 -1.7237004e-05 -344.38055 0 625547 -344.38055 -344.38055 -5.9176178e-07 -1.1158681e-06 -2.9501708e-07 -3.6440015e-07 -344.38055 0 Loop time of 19.7104 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 = -344.377973242 -344.380554691 -344.380554691 Force two-norm initial, final = 0.951655 1.51552e-09 Force max component initial, final = 0.789528 1.36952e-09 Final line search alpha, max atom move = 1 1.36952e-09 Iterations, force evaluations = 902 1804 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.339 | 17.339 | 17.339 | 0.0 | 87.97 Neigh | 1.0943 | 1.0943 | 1.0943 | 0.0 | 5.55 Comm | 0.38635 | 0.38635 | 0.38635 | 0.0 | 1.96 Output | 0.016607 | 0.016607 | 0.016607 | 0.0 | 0.08 Modify | 0.022272 | 0.022272 | 0.022272 | 0.0 | 0.11 Other | | 0.8514 | | | 4.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5878 ave 5878 max 5878 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35827 ave 35827 max 35827 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35827 Ave neighs/atom = 308.853 Neighbor list builds = 164 Dangerous builds = 100 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 625547 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 625547 -344.47807 -344.47807 -168.4236 383.9403 -194.72582 -694.48528 -344.47807 0 625600 -344.48103 -344.48103 -6.2721352 -30.153398 7.675227 3.6617656 -344.48103 0 625700 -344.48116 -344.48116 -1.0154728 -3.9537987 2.5554366 -1.6480564 -344.48116 0 625800 -344.48116 -344.48116 -2.1937967 -4.1926476 -1.6902173 -0.69852519 -344.48116 0 625900 -344.48116 -344.48116 0.07916026 1.5547723 -0.77707075 -0.5402208 -344.48116 0 626000 -344.48116 -344.48116 0.016878302 -0.013263172 0.17728676 -0.11338868 -344.48116 0 626100 -344.48116 -344.48116 0.035866877 0.027043978 0.0055783471 0.074978305 -344.48116 0 626200 -344.48116 -344.48116 -0.00079271138 0.0023520968 -0.012449544 0.0077193133 -344.48116 0 626300 -344.48116 -344.48116 0.00017133436 0.00010707673 0.0001410142 0.00026591216 -344.48116 0 626400 -344.48116 -344.48116 8.3392601e-07 9.1633543e-06 -5.3745512e-06 -1.2870251e-06 -344.48116 0 626500 -344.48116 -344.48116 1.1922461e-09 -1.9885479e-09 -5.337603e-10 6.0990465e-09 -344.48116 0 626516 -344.48116 -344.48116 5.3603371e-09 7.3400988e-09 3.3261418e-09 5.4147706e-09 -344.48116 0 Loop time of 20.52 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 = -344.478071995 -344.481162798 -344.481162798 Force two-norm initial, final = 1.03228 1.25935e-11 Force max component initial, final = 0.852537 9.00638e-12 Final line search alpha, max atom move = 1 9.00638e-12 Iterations, force evaluations = 969 1938 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.644 | 18.644 | 18.644 | 0.0 | 90.86 Neigh | 0.53394 | 0.53394 | 0.53394 | 0.0 | 2.60 Comm | 0.34255 | 0.34255 | 0.34255 | 0.0 | 1.67 Output | 0.00040841 | 0.00040841 | 0.00040841 | 0.0 | 0.00 Modify | 0.0020654 | 0.0020654 | 0.0020654 | 0.0 | 0.01 Other | | 0.9973 | | | 4.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5878 ave 5878 max 5878 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35854 ave 35854 max 35854 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35854 Ave neighs/atom = 309.086 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 : 626516 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 626516 -344.57923 -344.57923 -163.56099 394.61062 -193.55926 -691.73434 -344.57923 0 626600 -344.5823 -344.5823 -0.73143707 4.3128697 1.7094909 -8.2166719 -344.5823 0 626700 -344.58235 -344.58235 1.0200939 -2.153662 1.4308158 3.783128 -344.58235 0 626800 -344.58235 -344.58235 0.099496992 -0.11968898 0.073080155 0.3450998 -344.58235 0 626900 -344.58235 -344.58235 -0.09133769 -0.10497813 -0.2492941 0.080259164 -344.58235 0 626984 -344.58235 -344.58235 0.0030382186 -0.017169793 -0.0011318962 0.027416345 -344.58235 0 Loop time of 10.3801 on 1 procs for 468 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -344.579231059 -344.582346182 -344.582346182 Force two-norm initial, final = 1.03518 7.30733e-05 Force max component initial, final = 0.848987 3.36532e-05 Final line search alpha, max atom move = 1 3.36532e-05 Iterations, force evaluations = 468 936 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.0647 | 9.0647 | 9.0647 | 0.0 | 87.33 Neigh | 0.67468 | 0.67468 | 0.67468 | 0.0 | 6.50 Comm | 0.17511 | 0.17511 | 0.17511 | 0.0 | 1.69 Output | 0.00016522 | 0.00016522 | 0.00016522 | 0.0 | 0.00 Modify | 0.021414 | 0.021414 | 0.021414 | 0.0 | 0.21 Other | | 0.444 | | | 4.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5878 ave 5878 max 5878 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35874 ave 35874 max 35874 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35874 Ave neighs/atom = 309.259 Neighbor list builds = 94 Dangerous builds = 56 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 626984 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 626984 -344.67217 -344.67217 -150.60709 394.03071 -205.59838 -640.25361 -344.67217 0 627000 -344.67446 -344.67446 -11.417951 9.3301835 -35.981722 -7.6023153 -344.67446 0 627100 -344.67482 -344.67482 -19.909452 -5.6623999 -1.3915516 -52.674406 -344.67482 0 627200 -344.67484 -344.67484 0.13508667 1.8276888 -2.0522388 0.62981002 -344.67484 0 627300 -344.67484 -344.67484 -0.076876889 0.057374811 -0.12356819 -0.16443729 -344.67484 0 627400 -344.67484 -344.67484 0.00034673516 0.0073977221 0.0062092035 -0.01256672 -344.67484 0 627419 -344.67484 -344.67484 0.02157751 0.022791817 0.018179686 0.023761028 -344.67484 0 Loop time of 9.70225 on 1 procs for 435 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -344.672170252 -344.674842082 -344.674842082 Force two-norm initial, final = 0.982268 5.33279e-05 Force max component initial, final = 0.785655 2.91609e-05 Final line search alpha, max atom move = 1 2.91609e-05 Iterations, force evaluations = 435 870 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.3422 | 8.3422 | 8.3422 | 0.0 | 85.98 Neigh | 0.65796 | 0.65796 | 0.65796 | 0.0 | 6.78 Comm | 0.16975 | 0.16975 | 0.16975 | 0.0 | 1.75 Output | 0.00016785 | 0.00016785 | 0.00016785 | 0.0 | 0.00 Modify | 0.00091672 | 0.00091672 | 0.00091672 | 0.0 | 0.01 Other | | 0.5312 | | | 5.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5869 ave 5869 max 5869 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35878 ave 35878 max 35878 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35878 Ave neighs/atom = 309.293 Neighbor list builds = 104 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 : 627419 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 627419 -344.74641 -344.74641 -123.674 346.3011 -207.71386 -509.60926 -344.74641 0 627500 -344.74811 -344.74811 -7.38415 -2.3688398 -0.31657795 -19.467032 -344.74811 0 627600 -344.74814 -344.74814 -1.3056293 -0.29617963 -0.278469 -3.3422392 -344.74814 0 627700 -344.74814 -344.74814 0.34207138 1.5735958 -0.088063656 -0.45931806 -344.74814 0 627800 -344.74814 -344.74814 0.11028365 0.46488668 0.17130424 -0.30533998 -344.74814 0 627900 -344.74814 -344.74814 -0.14121935 0.095632523 -0.19355465 -0.32573593 -344.74814 0 628000 -344.74814 -344.74814 0.0031319352 0.029556468 -0.07018769 0.050027028 -344.74814 0 628100 -344.74814 -344.74814 0.1244846 0.12885192 0.12525112 0.11935075 -344.74814 0 628200 -344.74814 -344.74814 -0.038079433 -0.047122072 -0.038301673 -0.028814555 -344.74814 0 628247 -344.74814 -344.74814 0.0010753308 0.0015178746 0.0028765425 -0.0011684246 -344.74814 0 Loop time of 17.5743 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 = -344.746405997 -344.748139182 -344.748139182 Force two-norm initial, final = 0.817606 1.02987e-05 Force max component initial, final = 0.625236 3.52934e-06 Final line search alpha, max atom move = 1 3.52934e-06 Iterations, force evaluations = 828 1656 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.803 | 15.803 | 15.803 | 0.0 | 89.92 Neigh | 0.52274 | 0.52274 | 0.52274 | 0.0 | 2.97 Comm | 0.33439 | 0.33439 | 0.33439 | 0.0 | 1.90 Output | 0.00029278 | 0.00029278 | 0.00029278 | 0.0 | 0.00 Modify | 0.0018241 | 0.0018241 | 0.0018241 | 0.0 | 0.01 Other | | 0.9124 | | | 5.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5844 ave 5844 max 5844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35902 ave 35902 max 35902 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35902 Ave neighs/atom = 309.5 Neighbor list builds = 84 Dangerous builds = 50 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 628247 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 628247 -344.79101 -344.79101 -80.118424 270.25444 -199.71653 -310.89318 -344.79101 0 628300 -344.79168 -344.79168 -2.9291343 -2.4065486 -9.8053903 3.4245361 -344.79168 0 628400 -344.7917 -344.7917 0.78353843 8.9988608 -1.9304078 -4.7178378 -344.7917 0 628500 -344.7917 -344.7917 -2.4050436 -3.2975207 -2.9791046 -0.93850565 -344.7917 0 628600 -344.79171 -344.79171 0.0096318949 0.1952728 -0.28764361 0.1212665 -344.79171 0 628700 -344.79171 -344.79171 -0.011240206 -0.0093568108 -0.012161215 -0.012202591 -344.79171 0 628800 -344.79171 -344.79171 5.400582e-05 0.0011218776 -0.00035362366 -0.00060623648 -344.79171 0 628900 -344.79171 -344.79171 1.0000023e-05 -2.2234463e-05 7.4136142e-05 -2.190161e-05 -344.79171 0 629000 -344.79171 -344.79171 -8.1475308e-07 -9.6896718e-06 6.5555931e-06 6.8981954e-07 -344.79171 0 629090 -344.79171 -344.79171 -1.1422802e-09 -1.0570073e-09 -2.4519742e-09 8.2140801e-11 -344.79171 0 Loop time of 17.8525 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 = -344.791012072 -344.791705197 -344.791705197 Force two-norm initial, final = 0.572377 5.90316e-12 Force max component initial, final = 0.381381 3.00813e-12 Final line search alpha, max atom move = 1 3.00813e-12 Iterations, force evaluations = 843 1686 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.122 | 16.122 | 16.122 | 0.0 | 90.31 Neigh | 0.45304 | 0.45304 | 0.45304 | 0.0 | 2.54 Comm | 0.28533 | 0.28533 | 0.28533 | 0.0 | 1.60 Output | 0.00028372 | 0.00028372 | 0.00028372 | 0.0 | 0.00 Modify | 0.022188 | 0.022188 | 0.022188 | 0.0 | 0.12 Other | | 0.9694 | | | 5.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5878 ave 5878 max 5878 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35858 ave 35858 max 35858 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35858 Ave neighs/atom = 309.121 Neighbor list builds = 72 Dangerous builds = 41 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 629090 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 629090 -344.79739 -344.79739 -6.321749 177.46741 -163.67262 -32.760034 -344.79739 0 629100 -344.79745 -344.79745 -15.608574 6.697634 13.907062 -67.430418 -344.79745 0 629200 -344.79747 -344.79747 2.6256493 1.4023543 6.3316195 0.14297412 -344.79747 0 629300 -344.79747 -344.79747 -0.29351411 -0.87496875 -0.56340893 0.55783536 -344.79747 0 629400 -344.79747 -344.79747 0.00014106753 0.016403812 0.018043103 -0.034023712 -344.79747 0 629500 -344.79747 -344.79747 -0.00032196434 -0.002761976 -2.8975448e-05 0.0018250584 -344.79747 0 629600 -344.79747 -344.79747 -0.00011197752 -0.00016568767 -0.00029050329 0.0001202584 -344.79747 0 629700 -344.79747 -344.79747 -2.6219765e-07 9.894687e-07 -3.1224955e-06 1.3464338e-06 -344.79747 0 629800 -344.79747 -344.79747 2.2730637e-07 6.8907073e-08 3.9674609e-07 2.1626595e-07 -344.79747 0 629900 -344.79747 -344.79747 3.7225007e-09 1.355106e-08 9.5567702e-09 -1.1940329e-08 -344.79747 0 629955 -344.79747 -344.79747 -2.8712799e-09 -3.72889e-09 -1.582823e-09 -3.3021268e-09 -344.79747 0 Loop time of 18.1685 on 1 procs for 865 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 = -344.79739168 -344.797472178 -344.797472178 Force two-norm initial, final = 0.300583 6.95368e-12 Force max component initial, final = 0.217686 4.5733e-12 Final line search alpha, max atom move = 1 4.5733e-12 Iterations, force evaluations = 865 1730 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.517 | 16.517 | 16.517 | 0.0 | 90.91 Neigh | 0.22992 | 0.22992 | 0.22992 | 0.0 | 1.27 Comm | 0.33262 | 0.33262 | 0.33262 | 0.0 | 1.83 Output | 0.00035667 | 0.00035667 | 0.00035667 | 0.0 | 0.00 Modify | 0.018173 | 0.018173 | 0.018173 | 0.0 | 0.10 Other | | 1.071 | | | 5.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5880 ave 5880 max 5880 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35842 ave 35842 max 35842 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35842 Ave neighs/atom = 308.983 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 : 629955 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 629955 -344.7614 -344.7614 59.430699 58.305423 -123.58367 243.57034 -344.7614 0 630000 -344.76181 -344.76181 12.451379 9.5177194 19.872402 7.9640166 -344.76181 0 630100 -344.76182 -344.76182 1.5224583 -4.7948717 2.3443667 7.01788 -344.76182 0 630200 -344.76182 -344.76182 -0.090277877 0.12929537 -0.15617781 -0.24395119 -344.76182 0 630300 -344.76182 -344.76182 0.20340089 0.24817436 0.33485559 0.027172718 -344.76182 0 630400 -344.76182 -344.76182 -0.0029801335 -0.21728713 -0.016461801 0.22480853 -344.76182 0 630500 -344.76182 -344.76182 -0.0075461038 -0.090682922 -0.012893552 0.080938163 -344.76182 0 630600 -344.76182 -344.76182 -0.041478548 -0.16091412 -0.024326749 0.060805223 -344.76182 0 630700 -344.76182 -344.76182 0.010206503 -0.058428362 0.11117672 -0.022128847 -344.76182 0 630800 -344.76182 -344.76182 0.00043159876 0.00056547354 0.00060362706 0.00012569568 -344.76182 0 630889 -344.76182 -344.76182 -4.8530628e-05 -4.6639213e-05 -5.399146e-05 -4.4961212e-05 -344.76182 0 Loop time of 20.375 on 1 procs for 934 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 = -344.761396748 -344.761824883 -344.761824883 Force two-norm initial, final = 0.354951 1.28227e-07 Force max component initial, final = 0.298767 6.62357e-08 Final line search alpha, max atom move = 1 6.62357e-08 Iterations, force evaluations = 934 1868 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.701 | 18.701 | 18.701 | 0.0 | 91.79 Neigh | 0.36936 | 0.36936 | 0.36936 | 0.0 | 1.81 Comm | 0.32223 | 0.32223 | 0.32223 | 0.0 | 1.58 Output | 0.00034785 | 0.00034785 | 0.00034785 | 0.0 | 0.00 Modify | 0.0020101 | 0.0020101 | 0.0020101 | 0.0 | 0.01 Other | | 0.9795 | | | 4.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5881 ave 5881 max 5881 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35838 ave 35838 max 35838 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35838 Ave neighs/atom = 308.948 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 : 630889 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 630889 -344.68487 -344.68487 132.41623 -56.47305 -84.928864 538.6506 -344.68487 0 630900 -344.68624 -344.68624 44.086638 63.820954 42.725283 25.713676 -344.68624 0 631000 -344.68664 -344.68664 -20.683522 -37.14768 -21.448891 -3.4539957 -344.68664 0 631100 -344.68665 -344.68665 -4.4293487 -1.0541674 1.2081647 -13.442043 -344.68665 0 631200 -344.68665 -344.68665 0.51427342 -1.2884669 0.71211964 2.1191675 -344.68665 0 631300 -344.68665 -344.68665 -0.17303787 0.65317002 0.69087226 -1.8631559 -344.68665 0 631400 -344.68665 -344.68665 -0.00055417178 -0.00095368942 0.00020497923 -0.00091380514 -344.68665 0 631500 -344.68665 -344.68665 -1.5977208e-06 -1.0314346e-05 4.4355167e-06 1.0856671e-06 -344.68665 0 631600 -344.68665 -344.68665 -7.0767437e-09 -3.3950679e-08 -2.3762935e-08 3.6483384e-08 -344.68665 0 631653 -344.68665 -344.68665 3.9261344e-09 -6.1390116e-09 1.5227149e-08 2.6902662e-09 -344.68665 0 Loop time of 17.9134 on 1 procs for 764 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 = -344.684871166 -344.686653359 -344.686653359 Force two-norm initial, final = 0.699268 2.69746e-11 Force max component initial, final = 0.660757 1.8682e-11 Final line search alpha, max atom move = 1 1.8682e-11 Iterations, force evaluations = 764 1528 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.062 | 16.062 | 16.062 | 0.0 | 89.66 Neigh | 0.59647 | 0.59647 | 0.59647 | 0.0 | 3.33 Comm | 0.36022 | 0.36022 | 0.36022 | 0.0 | 2.01 Output | 0.00031185 | 0.00031185 | 0.00031185 | 0.0 | 0.00 Modify | 0.022021 | 0.022021 | 0.022021 | 0.0 | 0.12 Other | | 0.8727 | | | 4.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5890 ave 5890 max 5890 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35850 ave 35850 max 35850 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35850 Ave neighs/atom = 309.052 Neighbor list builds = 93 Dangerous builds = 56 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 631653 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 631653 -344.57511 -344.57511 185.20233 -168.3931 -55.267835 779.26793 -344.57511 0 631700 -344.57862 -344.57862 -23.823325 -55.096415 -20.928201 4.5546401 -344.57862 0 631800 -344.57876 -344.57876 -11.254631 -7.1698696 -35.644202 9.0501775 -344.57876 0 631900 -344.57877 -344.57877 -1.7376141 -1.4871699 -2.5171969 -1.2084755 -344.57877 0 632000 -344.57878 -344.57878 1.0927413 0.0047211138 -0.27939835 3.552901 -344.57878 0 632100 -344.57878 -344.57878 -0.027591696 0.12762232 0.018376953 -0.22877436 -344.57878 0 632200 -344.57878 -344.57878 0.25215244 -0.64508266 0.87396778 0.5275722 -344.57878 0 632300 -344.57878 -344.57878 0.038955733 0.05917463 0.013596563 0.044096007 -344.57878 0 632400 -344.57878 -344.57878 -0.00051001774 -0.012338224 0.0014883919 0.0093197793 -344.57878 0 632500 -344.57878 -344.57878 -6.3088627e-05 -4.0853935e-05 -3.4520135e-05 -0.00011389181 -344.57878 0 632527 -344.57878 -344.57878 -1.3060488e-06 -2.4302267e-05 1.8516466e-05 1.867654e-06 -344.57878 0 Loop time of 18.8459 on 1 procs for 874 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 = -344.575114947 -344.57877538 -344.57877538 Force two-norm initial, final = 1.01887 3.77988e-08 Force max component initial, final = 0.956051 2.98263e-08 Final line search alpha, max atom move = 1 2.98263e-08 Iterations, force evaluations = 874 1748 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.719 | 16.719 | 16.719 | 0.0 | 88.71 Neigh | 0.80539 | 0.80539 | 0.80539 | 0.0 | 4.27 Comm | 0.35286 | 0.35286 | 0.35286 | 0.0 | 1.87 Output | 0.00035906 | 0.00035906 | 0.00035906 | 0.0 | 0.00 Modify | 0.0018957 | 0.0018957 | 0.0018957 | 0.0 | 0.01 Other | | 0.9665 | | | 5.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5890 ave 5890 max 5890 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35854 ave 35854 max 35854 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35854 Ave neighs/atom = 309.086 Neighbor list builds = 111 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 : 632527 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 632527 -344.44273 -344.44273 222.55913 -255.74905 -23.467542 946.89399 -344.44273 0 632600 -344.44805 -344.44805 -3.8859117 -14.485614 -9.1497565 11.977635 -344.44805 0 632700 -344.44817 -344.44817 -1.7839168 -1.6214688 0.15067755 -3.8809592 -344.44817 0 632800 -344.44817 -344.44817 1.9679014 1.3855703 2.9327373 1.5853966 -344.44817 0 632900 -344.44817 -344.44817 -0.0061195034 -0.0097193658 -0.0093814163 0.00074227182 -344.44817 0 633000 -344.44817 -344.44817 0.0030066821 0.0037545757 0.0028388379 0.0024266327 -344.44817 0 633100 -344.44817 -344.44817 -3.8697034e-07 -1.8441855e-07 -3.2588518e-07 -6.506073e-07 -344.44817 0 633200 -344.44817 -344.44817 -2.5197641e-08 -1.5692575e-07 9.0313108e-08 -8.9802795e-09 -344.44817 0 633300 -344.44817 -344.44817 -1.2592541e-08 -1.1573809e-08 5.7053451e-09 -3.1909159e-08 -344.44817 0 633337 -344.44817 -344.44817 2.2010577e-09 1.5884777e-09 4.1466477e-09 8.6804785e-10 -344.44817 0 Loop time of 17.1 on 1 procs for 810 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -344.442732352 -344.448168146 -344.448168146 Force two-norm initial, final = 1.25066 9.07163e-12 Force max component initial, final = 1.16194 5.0894e-12 Final line search alpha, max atom move = 1 5.0894e-12 Iterations, force evaluations = 810 1620 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.43 | 15.43 | 15.43 | 0.0 | 90.23 Neigh | 0.52228 | 0.52228 | 0.52228 | 0.0 | 3.05 Comm | 0.26397 | 0.26397 | 0.26397 | 0.0 | 1.54 Output | 0.020748 | 0.020748 | 0.020748 | 0.0 | 0.12 Modify | 0.0017118 | 0.0017118 | 0.0017118 | 0.0 | 0.01 Other | | 0.8612 | | | 5.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5890 ave 5890 max 5890 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35842 ave 35842 max 35842 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35842 Ave neighs/atom = 308.983 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 : 633337 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 633337 -344.29918 -344.29918 248.30824 -316.18868 4.5789504 1056.5344 -344.29918 0 633400 -344.30544 -344.30544 23.673761 8.0132384 3.0447926 59.963252 -344.30544 0 633500 -344.30559 -344.30559 -5.1972534 -9.9308874 -3.8930317 -1.7678412 -344.30559 0 633600 -344.3056 -344.3056 1.1957896 0.6155037 1.8267938 1.1450712 -344.3056 0 633700 -344.3056 -344.3056 -0.31165429 -2.1445096 -0.11485955 1.3244063 -344.3056 0 633800 -344.3056 -344.3056 0.020113733 0.050776951 0.19763475 -0.1880705 -344.3056 0 633820 -344.3056 -344.3056 0.090181709 0.065215056 0.15096432 0.054365751 -344.3056 0 Loop time of 11.197 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 = -344.299177308 -344.30559888 -344.30559888 Force two-norm initial, final = 1.404 0.000228275 Force max component initial, final = 1.29681 0.000185334 Final line search alpha, max atom move = 1 0.000185334 Iterations, force evaluations = 483 966 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.0835 | 9.0835 | 9.0835 | 0.0 | 81.12 Neigh | 1.214 | 1.214 | 1.214 | 0.0 | 10.84 Comm | 0.36998 | 0.36998 | 0.36998 | 0.0 | 3.30 Output | 0.00018597 | 0.00018597 | 0.00018597 | 0.0 | 0.00 Modify | 0.0010042 | 0.0010042 | 0.0010042 | 0.0 | 0.01 Other | | 0.5283 | | | 4.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5890 ave 5890 max 5890 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35830 ave 35830 max 35830 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35830 Ave neighs/atom = 308.879 Neighbor list builds = 182 Dangerous builds = 120 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 633820 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 633820 -344.24943 -344.24943 90.77326 4.6325275 -127.47123 395.15848 -344.24943 0 633900 -344.25035 -344.25035 7.1209854 53.066843 -22.443922 -9.2599646 -344.25035 0 634000 -344.25036 -344.25036 -0.87372242 -0.60490948 0.85062511 -2.8668829 -344.25036 0 634100 -344.25036 -344.25036 0.66068402 0.85070505 -0.052512967 1.18386 -344.25036 0 634200 -344.25036 -344.25036 0.023909109 0.13638054 -0.033983078 -0.030670134 -344.25036 0 634300 -344.25036 -344.25036 -0.0043673936 -0.026214886 0.00055413302 0.012558573 -344.25036 0 634393 -344.25036 -344.25036 0.0075055523 0.0049020502 0.0092516773 0.0083629294 -344.25036 0 Loop time of 12.299 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 = -344.249429293 -344.25036303 -344.25036303 Force two-norm initial, final = 0.528844 1.90858e-05 Force max component initial, final = 0.485161 1.13608e-05 Final line search alpha, max atom move = 1 1.13608e-05 Iterations, force evaluations = 573 1146 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.069 | 11.069 | 11.069 | 0.0 | 90.00 Neigh | 0.34144 | 0.34144 | 0.34144 | 0.0 | 2.78 Comm | 0.19911 | 0.19911 | 0.19911 | 0.0 | 1.62 Output | 0.00018787 | 0.00018787 | 0.00018787 | 0.0 | 0.00 Modify | 0.0012 | 0.0012 | 0.0012 | 0.0 | 0.01 Other | | 0.688 | | | 5.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5890 ave 5890 max 5890 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35830 ave 35830 max 35830 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35830 Ave neighs/atom = 308.879 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 : 634393 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 634393 -344.09188 -344.09188 268.00206 -340.85184 -2.2076106 1147.0656 -344.09188 0 634400 -344.09671 -344.09671 -39.625524 -171.28109 99.657807 -47.253293 -344.09671 0 634500 -344.09912 -344.09912 5.7917691 -4.2935338 19.933469 1.7353722 -344.09912 0 634600 -344.09916 -344.09916 -0.19809998 1.0154599 -0.561245 -1.0485149 -344.09916 0 634700 -344.09916 -344.09916 1.5408317 1.0669422 1.6193094 1.9362435 -344.09916 0 634800 -344.09916 -344.09916 0.02815224 -0.10119751 0.20195618 -0.016301949 -344.09916 0 634900 -344.09916 -344.09916 -0.034274091 0.054523669 -0.1184079 -0.038938043 -344.09916 0 635000 -344.09916 -344.09916 0.071615067 0.042687866 0.10928519 0.062872147 -344.09916 0 635100 -344.09916 -344.09916 0.00051112784 0.018532527 -0.011380337 -0.0056188069 -344.09916 0 635167 -344.09916 -344.09916 -4.3929927e-05 -0.0011509959 -0.001736301 0.0027555072 -344.09916 0 Loop time of 16.8744 on 1 procs for 774 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -344.091884039 -344.099157317 -344.099157317 Force two-norm initial, final = 1.52254 7.91276e-06 Force max component initial, final = 1.40848 3.38298e-06 Final line search alpha, max atom move = 1 3.38298e-06 Iterations, force evaluations = 774 1548 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.813 | 14.813 | 14.813 | 0.0 | 87.79 Neigh | 0.81209 | 0.81209 | 0.81209 | 0.0 | 4.81 Comm | 0.35119 | 0.35119 | 0.35119 | 0.0 | 2.08 Output | 0.0003171 | 0.0003171 | 0.0003171 | 0.0 | 0.00 Modify | 0.017923 | 0.017923 | 0.017923 | 0.0 | 0.11 Other | | 0.8795 | | | 5.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5890 ave 5890 max 5890 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35811 ave 35811 max 35811 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35811 Ave neighs/atom = 308.716 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 : 635167 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 635167 -343.94976 -343.94976 255.3035 -344.50914 11.264441 1099.1552 -343.94976 0 635200 -343.95572 -343.95572 106.17751 158.44988 34.514865 125.5678 -343.95572 0 635300 -343.95627 -343.95627 -2.6530827 -0.25014901 -2.7710586 -4.9380404 -343.95627 0 635400 -343.95629 -343.95629 0.81485105 0.49303478 -0.58298416 2.5345025 -343.95629 0 635500 -343.95629 -343.95629 0.012783881 1.710016 -0.23429727 -1.4373671 -343.95629 0 635600 -343.95629 -343.95629 0.19345627 0.34489799 0.28715235 -0.051681522 -343.95629 0 635700 -343.95629 -343.95629 0.293962 0.25516229 0.21546987 0.41125383 -343.95629 0 635800 -343.95629 -343.95629 0.065102658 0.099007964 0.098416291 -0.0021162807 -343.95629 0 635900 -343.95629 -343.95629 -0.14352965 0.062810977 -0.21729387 -0.27610605 -343.95629 0 636000 -343.95629 -343.95629 0.0034454052 0.0041771637 0.027491472 -0.02133242 -343.95629 0 636100 -343.95629 -343.95629 0.0010905916 0.00106471 0.0016435661 0.00056349864 -343.95629 0 636200 -343.95629 -343.95629 8.584963e-06 3.1808017e-05 -2.6892432e-05 2.0839304e-05 -343.95629 0 636284 -343.95629 -343.95629 9.0268782e-08 4.4416118e-07 -4.5360352e-07 2.8024868e-07 -343.95629 0 Loop time of 23.8376 on 1 procs for 1117 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.949756864 -343.956293847 -343.956293847 Force two-norm initial, final = 1.4646 9.49336e-10 Force max component initial, final = 1.35007 5.57276e-10 Final line search alpha, max atom move = 1 5.57276e-10 Iterations, force evaluations = 1117 2234 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.373 | 21.373 | 21.373 | 0.0 | 89.66 Neigh | 0.78273 | 0.78273 | 0.78273 | 0.0 | 3.28 Comm | 0.465 | 0.465 | 0.465 | 0.0 | 1.95 Output | 0.00040817 | 0.00040817 | 0.00040817 | 0.0 | 0.00 Modify | 0.039031 | 0.039031 | 0.039031 | 0.0 | 0.16 Other | | 1.177 | | | 4.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5889 ave 5889 max 5889 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35823 ave 35823 max 35823 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35823 Ave neighs/atom = 308.819 Neighbor list builds = 104 Dangerous builds = 60 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 636284 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 636284 -343.82217 -343.82217 218.85978 -339.25802 5.9026524 989.93471 -343.82217 0 636300 -343.82664 -343.82664 -13.763791 -44.589773 -1.500689 4.7990906 -343.82664 0 636400 -343.82746 -343.82746 1.6850896 -1.2760614 1.8406327 4.4906975 -343.82746 0 636500 -343.82747 -343.82747 -1.3122348 1.7399941 0.11652215 -5.7932205 -343.82747 0 636600 -343.82747 -343.82747 1.2556021 1.7398082 1.5601137 0.46688438 -343.82747 0 636700 -343.82747 -343.82747 0.084461883 0.27744658 -0.056291976 0.032231041 -343.82747 0 636800 -343.82747 -343.82747 -0.068341195 -0.011647716 -0.079851474 -0.11352439 -343.82747 0 636900 -343.82747 -343.82747 0.051532846 0.018732792 0.027064642 0.1088011 -343.82747 0 637000 -343.82747 -343.82747 0.00019448539 -0.00014220333 0.00010189193 0.00062376757 -343.82747 0 637100 -343.82747 -343.82747 -5.8818551e-06 -0.00043473091 0.00039821886 1.8866478e-05 -343.82747 0 637200 -343.82747 -343.82747 1.432985e-08 8.8363884e-08 -1.2297693e-07 7.7602591e-08 -343.82747 0 637300 -343.82747 -343.82747 -8.7044544e-09 -1.3884297e-08 -2.1778361e-08 9.5492954e-09 -343.82747 0 637352 -343.82747 -343.82747 8.2694917e-10 -2.4021245e-09 1.6714705e-09 3.2115016e-09 -343.82747 0 Loop time of 22.6171 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 = -343.822165933 -343.827473651 -343.827473651 Force two-norm initial, final = 1.32995 6.18409e-12 Force max component initial, final = 1.21629 3.9454e-12 Final line search alpha, max atom move = 1 3.9454e-12 Iterations, force evaluations = 1068 2136 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.339 | 20.339 | 20.339 | 0.0 | 89.93 Neigh | 0.66512 | 0.66512 | 0.66512 | 0.0 | 2.94 Comm | 0.35034 | 0.35034 | 0.35034 | 0.0 | 1.55 Output | 0.00039673 | 0.00039673 | 0.00039673 | 0.0 | 0.00 Modify | 0.018564 | 0.018564 | 0.018564 | 0.0 | 0.08 Other | | 1.244 | | | 5.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5880 ave 5880 max 5880 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35792 ave 35792 max 35792 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35792 Ave neighs/atom = 308.552 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 : 637352 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 637352 -343.71308 -343.71308 195.1671 -287.45996 17.733296 855.22798 -343.71308 0 637400 -343.71686 -343.71686 -13.120762 -23.759731 -27.020788 11.418233 -343.71686 0 637500 -343.71699 -343.71699 1.2473732 0.50542235 0.1650488 3.0716484 -343.71699 0 637600 -343.717 -343.717 0.40857148 -0.23964836 0.047135351 1.4182275 -343.717 0 637700 -343.717 -343.717 -0.036970839 -0.12866498 -0.18441231 0.20216478 -343.717 0 637800 -343.717 -343.717 0.15875826 0.3738063 0.099979799 0.0024886792 -343.717 0 637900 -343.717 -343.717 0.0053951296 0.0068937184 0.0015514828 0.0077401877 -343.717 0 637987 -343.717 -343.717 -0.0088643313 -0.0050543406 -0.011337269 -0.010201384 -343.717 0 Loop time of 13.567 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 = -343.713082072 -343.716997827 -343.716997827 Force two-norm initial, final = 1.14693 2.04663e-05 Force max component initial, final = 1.05108 1.3936e-05 Final line search alpha, max atom move = 1 1.3936e-05 Iterations, force evaluations = 635 1270 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.193 | 12.193 | 12.193 | 0.0 | 89.87 Neigh | 0.51144 | 0.51144 | 0.51144 | 0.0 | 3.77 Comm | 0.28203 | 0.28203 | 0.28203 | 0.0 | 2.08 Output | 0.00023293 | 0.00023293 | 0.00023293 | 0.0 | 0.00 Modify | 0.0013211 | 0.0013211 | 0.0013211 | 0.0 | 0.01 Other | | 0.5788 | | | 4.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5879 ave 5879 max 5879 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35778 ave 35778 max 35778 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35778 Ave neighs/atom = 308.431 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 : 637987 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 637987 -343.62508 -343.62508 163.72218 -232.44535 16.856337 706.75556 -343.62508 0 638000 -343.62725 -343.62725 30.102016 -103.95311 -18.20144 212.4606 -343.62725 0 638100 -343.62768 -343.62768 -3.6025217 -1.9335363 -1.337691 -7.5363378 -343.62768 0 638200 -343.62769 -343.62769 -4.2609623 -5.2555115 -4.9779818 -2.5493935 -343.62769 0 638300 -343.62769 -343.62769 -0.69859611 -1.0137192 -1.3075041 0.22543492 -343.62769 0 638400 -343.62769 -343.62769 0.034132963 0.14464269 0.11655278 -0.15879658 -343.62769 0 638500 -343.62769 -343.62769 -0.23111318 -0.25194479 -0.21544472 -0.22595003 -343.62769 0 638600 -343.62769 -343.62769 0.11395095 0.10795615 0.1135179 0.1203788 -343.62769 0 638700 -343.62769 -343.62769 -0.021200867 -0.019124522 -0.024167629 -0.020310449 -343.62769 0 638800 -343.62769 -343.62769 0.00048273033 0.00070741031 0.00035752495 0.00038325572 -343.62769 0 638900 -343.62769 -343.62769 1.2786818e-05 8.3813039e-05 -3.9832606e-05 -5.61998e-06 -343.62769 0 639000 -343.62769 -343.62769 1.1526171e-08 -3.3839439e-07 3.1455779e-07 5.8415112e-08 -343.62769 0 639082 -343.62769 -343.62769 4.7697292e-08 6.4354377e-08 1.3411537e-07 -5.5377874e-08 -343.62769 0 Loop time of 23.1026 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 = -343.625081559 -343.627687448 -343.627687448 Force two-norm initial, final = 0.944904 2.00735e-10 Force max component initial, final = 0.868818 1.64894e-10 Final line search alpha, max atom move = 1 1.64894e-10 Iterations, force evaluations = 1095 2190 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.933 | 20.933 | 20.933 | 0.0 | 90.61 Neigh | 0.37545 | 0.37545 | 0.37545 | 0.0 | 1.63 Comm | 0.43933 | 0.43933 | 0.43933 | 0.0 | 1.90 Output | 0.041236 | 0.041236 | 0.041236 | 0.0 | 0.18 Modify | 0.022728 | 0.022728 | 0.022728 | 0.0 | 0.10 Other | | 1.291 | | | 5.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5886 ave 5886 max 5886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35774 ave 35774 max 35774 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35774 Ave neighs/atom = 308.397 Neighbor list builds = 60 Dangerous builds = 37 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 639082 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 639082 -343.5599 -343.5599 120.02268 -180.66659 17.696756 523.03789 -343.5599 0 639100 -343.56117 -343.56117 9.1621335 45.832794 3.0870447 -21.433438 -343.56117 0 639200 -343.56133 -343.56133 -12.788334 -5.9339058 -23.80259 -8.6285061 -343.56133 0 639300 -343.56133 -343.56133 -0.92049653 -0.15051424 -0.71400232 -1.896973 -343.56133 0 639400 -343.56133 -343.56133 0.29825404 0.16455841 0.64442591 0.085777789 -343.56133 0 639500 -343.56133 -343.56133 0.0028585185 -0.077273513 -0.0038221262 0.089671194 -343.56133 0 639600 -343.56133 -343.56133 0.0074741108 -0.0048071054 0.077995964 -0.050766526 -343.56133 0 639625 -343.56133 -343.56133 0.0081598105 0.0039317432 0.0097532365 0.010794452 -343.56133 0 Loop time of 11.7354 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 = -343.559895424 -343.56133047 -343.56133047 Force two-norm initial, final = 0.70291 2.05241e-05 Force max component initial, final = 0.643108 1.32719e-05 Final line search alpha, max atom move = 1 1.32719e-05 Iterations, force evaluations = 543 1086 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.44 | 10.44 | 10.44 | 0.0 | 88.96 Neigh | 0.45115 | 0.45115 | 0.45115 | 0.0 | 3.84 Comm | 0.21539 | 0.21539 | 0.21539 | 0.0 | 1.84 Output | 0.00022888 | 0.00022888 | 0.00022888 | 0.0 | 0.00 Modify | 0.0012081 | 0.0012081 | 0.0012081 | 0.0 | 0.01 Other | | 0.6274 | | | 5.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5886 ave 5886 max 5886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35762 ave 35762 max 35762 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35762 Ave neighs/atom = 308.293 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 : 639625 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 639625 -343.51844 -343.51844 78.500608 -110.08743 11.158836 334.43042 -343.51844 0 639700 -343.51903 -343.51903 -9.6126459 -6.4006799 3.4031713 -25.840429 -343.51903 0 639800 -343.51904 -343.51904 -5.2318188 -10.670119 -8.4420608 3.4167236 -343.51904 0 639900 -343.51904 -343.51904 2.1160957 2.2344221 2.3598288 1.754036 -343.51904 0 640000 -343.51904 -343.51904 0.011441086 0.062868929 -0.1148099 0.086264226 -343.51904 0 640100 -343.51904 -343.51904 0.0085433761 -0.0088830675 0.033354912 0.0011582839 -343.51904 0 640200 -343.51904 -343.51904 0.0038312257 -0.04708748 -0.013003849 0.071585007 -343.51904 0 640240 -343.51904 -343.51904 0.0029397751 0.011140551 0.004003119 -0.0063243451 -343.51904 0 Loop time of 13.1708 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 = -343.518441562 -343.519040925 -343.519040925 Force two-norm initial, final = 0.447472 1.71926e-05 Force max component initial, final = 0.411268 1.37023e-05 Final line search alpha, max atom move = 1 1.37023e-05 Iterations, force evaluations = 615 1230 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.488 | 11.488 | 11.488 | 0.0 | 87.22 Neigh | 0.53099 | 0.53099 | 0.53099 | 0.0 | 4.03 Comm | 0.28075 | 0.28075 | 0.28075 | 0.0 | 2.13 Output | 0.00022125 | 0.00022125 | 0.00022125 | 0.0 | 0.00 Modify | 0.001292 | 0.001292 | 0.001292 | 0.0 | 0.01 Other | | 0.87 | | | 6.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5886 ave 5886 max 5886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35738 ave 35738 max 35738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35738 Ave neighs/atom = 308.086 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 : 640240 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 640240 -343.50145 -343.50145 20.625883 -52.438468 -5.0010972 119.31722 -343.50145 0 640300 -343.50155 -343.50155 -0.73750798 -1.7131376 0.86261518 -1.3620015 -343.50155 0 640400 -343.50156 -343.50156 -2.9438795 -5.3591783 -1.8898316 -1.5826286 -343.50156 0 640500 -343.50156 -343.50156 -0.36623125 -0.59687993 -0.71849492 0.21668109 -343.50156 0 640600 -343.50156 -343.50156 0.0040427472 0.0045639324 0.0043398536 0.0032244555 -343.50156 0 640700 -343.50156 -343.50156 -0.00072570991 -0.0073899026 0.01308846 -0.0078756876 -343.50156 0 640787 -343.50156 -343.50156 0.0018556309 0.0088444826 -0.0017947206 -0.0014828694 -343.50156 0 Loop time of 11.4898 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 = -343.50144993 -343.501556871 -343.501556871 Force two-norm initial, final = 0.16758 1.38894e-05 Force max component initial, final = 0.146747 1.08783e-05 Final line search alpha, max atom move = 1 1.08783e-05 Iterations, force evaluations = 547 1094 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.381 | 10.381 | 10.381 | 0.0 | 90.35 Neigh | 0.15311 | 0.15311 | 0.15311 | 0.0 | 1.33 Comm | 0.35415 | 0.35415 | 0.35415 | 0.0 | 3.08 Output | 0.00017524 | 0.00017524 | 0.00017524 | 0.0 | 0.00 Modify | 0.0012028 | 0.0012028 | 0.0012028 | 0.0 | 0.01 Other | | 0.6002 | | | 5.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5886 ave 5886 max 5886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35734 ave 35734 max 35734 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35734 Ave neighs/atom = 308.052 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 : 640787 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 640787 -343.50895 -343.50895 -13.300061 25.146123 -7.6374826 -57.408824 -343.50895 0 640800 -343.50897 -343.50897 -10.147419 -12.308275 -14.423778 -3.7102049 -343.50897 0 640900 -343.50898 -343.50898 4.6542226 3.6727221 7.4233611 2.8665847 -343.50898 0 641000 -343.50898 -343.50898 1.4355496 0.57715649 -0.011565086 3.7410575 -343.50898 0 641100 -343.50898 -343.50898 0.072217481 0.47220478 -0.013170998 -0.24238134 -343.50898 0 641200 -343.50898 -343.50898 -0.0033801687 0.0059810395 -0.0025221465 -0.013599399 -343.50898 0 641300 -343.50898 -343.50898 0.00045429435 -1.2250186e-05 0.0010542081 0.00032092512 -343.50898 0 641400 -343.50898 -343.50898 -2.7010873e-05 -4.1728968e-05 -5.5631516e-06 -3.3740499e-05 -343.50898 0 641500 -343.50898 -343.50898 4.4409096e-08 1.5995306e-08 9.0896042e-08 2.6335941e-08 -343.50898 0 641599 -343.50898 -343.50898 -1.0078245e-09 3.5190093e-10 1.6011521e-09 -4.9765266e-09 -343.50898 0 Loop time of 17.0077 on 1 procs for 812 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.508945122 -343.508978532 -343.508978532 Force two-norm initial, final = 0.0819259 9.34779e-12 Force max component initial, final = 0.0706088 6.1208e-12 Final line search alpha, max atom move = 1 6.1208e-12 Iterations, force evaluations = 812 1624 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.548 | 15.548 | 15.548 | 0.0 | 91.42 Neigh | 0.21198 | 0.21198 | 0.21198 | 0.0 | 1.25 Comm | 0.28885 | 0.28885 | 0.28885 | 0.0 | 1.70 Output | 0.00028944 | 0.00028944 | 0.00028944 | 0.0 | 0.00 Modify | 0.0017755 | 0.0017755 | 0.0017755 | 0.0 | 0.01 Other | | 0.9571 | | | 5.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5886 ave 5886 max 5886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35722 ave 35722 max 35722 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35722 Ave neighs/atom = 307.948 Neighbor list builds = 28 Dangerous builds = 15 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 641599 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 641599 -343.54093 -343.54093 -65.824038 75.8126 -10.003887 -263.28083 -343.54093 0 641600 -343.54096 -343.54096 40.278635 56.414713 30.77102 33.650172 -343.54096 0 641700 -343.54129 -343.54129 0.50445943 -1.9841075 0.64160898 2.8558768 -343.54129 0 641800 -343.54129 -343.54129 -1.2759673 -2.6596347 -3.062365 1.8940978 -343.54129 0 641900 -343.54129 -343.54129 -0.13990853 -0.30580875 -0.063273902 -0.050642954 -343.54129 0 642000 -343.54129 -343.54129 -0.061686485 -0.18405248 -0.077087745 0.07608077 -343.54129 0 642100 -343.54129 -343.54129 0.023528172 0.0494104 0.036499775 -0.015325658 -343.54129 0 642200 -343.54129 -343.54129 0.014397747 -0.012752129 -0.0030619408 0.05900731 -343.54129 0 642300 -343.54129 -343.54129 -0.06476563 -0.15013062 -0.079837525 0.035671258 -343.54129 0 642400 -343.54129 -343.54129 0.0043916168 0.0073222016 0.012800171 -0.0069475228 -343.54129 0 642435 -343.54129 -343.54129 5.4034701e-05 1.9888071e-05 -6.7713511e-05 0.00020992954 -343.54129 0 Loop time of 17.5369 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 = -343.540930145 -343.541287922 -343.541287922 Force two-norm initial, final = 0.34762 8.19979e-07 Force max component initial, final = 0.323811 2.58198e-07 Final line search alpha, max atom move = 1 2.58198e-07 Iterations, force evaluations = 836 1672 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.142 | 16.142 | 16.142 | 0.0 | 92.04 Neigh | 0.24905 | 0.24905 | 0.24905 | 0.0 | 1.42 Comm | 0.16865 | 0.16865 | 0.16865 | 0.0 | 0.96 Output | 0.00033426 | 0.00033426 | 0.00033426 | 0.0 | 0.00 Modify | 0.001756 | 0.001756 | 0.001756 | 0.0 | 0.01 Other | | 0.9756 | | | 5.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5877 ave 5877 max 5877 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35710 ave 35710 max 35710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35710 Ave neighs/atom = 307.845 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 : 642435 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 642435 -343.59682 -343.59682 -101.19516 142.30093 -13.821359 -432.06504 -343.59682 0 642500 -343.59782 -343.59782 -16.883489 -14.60129 -13.310651 -22.738525 -343.59782 0 642600 -343.59784 -343.59784 0.075347251 -0.85718026 -2.2106728 3.2938948 -343.59784 0 642700 -343.59785 -343.59785 -0.66154125 0.26878242 -0.56267631 -1.6907299 -343.59785 0 642800 -343.59785 -343.59785 1.2684953 0.088221047 1.2428471 2.4744179 -343.59785 0 642900 -343.59785 -343.59785 0.20484642 0.22010743 0.17358938 0.22084243 -343.59785 0 643000 -343.59785 -343.59785 0.28834107 0.27313564 0.53762012 0.054267454 -343.59785 0 643100 -343.59785 -343.59785 0.079431647 0.10098207 0.10077508 0.036537795 -343.59785 0 643200 -343.59785 -343.59785 -0.017108964 -0.0034495896 -0.035622662 -0.012254641 -343.59785 0 643300 -343.59785 -343.59785 -0.00070702979 -0.0032718105 0.0014362021 -0.00028548097 -343.59785 0 643400 -343.59785 -343.59785 -3.9548944e-06 3.3153607e-06 -2.3440198e-05 8.2601543e-06 -343.59785 0 643500 -343.59785 -343.59785 -5.3719583e-08 2.2654427e-05 -3.1009583e-05 8.193997e-06 -343.59785 0 643565 -343.59785 -343.59785 -2.0315699e-08 -8.2508867e-08 -3.9418184e-08 6.0979953e-08 -343.59785 0 Loop time of 23.7436 on 1 procs for 1130 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.596821612 -343.597846074 -343.597846074 Force two-norm initial, final = 0.577939 2.1343e-10 Force max component initial, final = 0.531354 1.01449e-10 Final line search alpha, max atom move = 1 1.01449e-10 Iterations, force evaluations = 1130 2260 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.831 | 21.831 | 21.831 | 0.0 | 91.94 Neigh | 0.34462 | 0.34462 | 0.34462 | 0.0 | 1.45 Comm | 0.46537 | 0.46537 | 0.46537 | 0.0 | 1.96 Output | 0.00040364 | 0.00040364 | 0.00040364 | 0.0 | 0.00 Modify | 0.018682 | 0.018682 | 0.018682 | 0.0 | 0.08 Other | | 1.084 | | | 4.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5878 ave 5878 max 5878 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35734 ave 35734 max 35734 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35734 Ave neighs/atom = 308.052 Neighbor list builds = 62 Dangerous builds = 34 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 643565 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 643565 -343.67567 -343.67567 -131.59891 214.77223 -12.397296 -597.17167 -343.67567 0 643600 -343.67753 -343.67753 -12.909859 -7.796081 8.6914622 -39.624958 -343.67753 0 643700 -343.67766 -343.67766 -3.6464893 -6.1570738 -1.8246984 -2.9576958 -343.67766 0 643800 -343.67766 -343.67766 -2.8019458 -2.1853237 -3.0754711 -3.1450428 -343.67766 0 643900 -343.67766 -343.67766 0.051043621 0.98792569 0.33879627 -1.1735911 -343.67766 0 644000 -343.67766 -343.67766 0.0077418832 -0.0070331401 0.015001781 0.015257009 -343.67766 0 644020 -343.67766 -343.67766 -0.020225372 0.019570233 -0.020911243 -0.059335106 -343.67766 0 Loop time of 9.99512 on 1 procs for 455 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.675668227 -343.677663736 -343.677663736 Force two-norm initial, final = 0.805829 8.28599e-05 Force max component initial, final = 0.734301 7.29642e-05 Final line search alpha, max atom move = 1 7.29642e-05 Iterations, force evaluations = 455 910 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.7774 | 8.7774 | 8.7774 | 0.0 | 87.82 Neigh | 0.47666 | 0.47666 | 0.47666 | 0.0 | 4.77 Comm | 0.25049 | 0.25049 | 0.25049 | 0.0 | 2.51 Output | 0.00019407 | 0.00019407 | 0.00019407 | 0.0 | 0.00 Modify | 0.00092435 | 0.00092435 | 0.00092435 | 0.0 | 0.01 Other | | 0.4895 | | | 4.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5863 ave 5863 max 5863 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35732 ave 35732 max 35732 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35732 Ave neighs/atom = 308.034 Neighbor list builds = 80 Dangerous builds = 45 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 644020 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 644020 -343.77621 -343.77621 -169.55692 256.70986 -10.691202 -754.68941 -343.77621 0 644100 -343.77939 -343.77939 -73.007608 -90.089101 -40.70477 -88.228952 -343.77939 0 644200 -343.77943 -343.77943 0.72471877 2.1514132 -0.77772039 0.80046346 -343.77943 0 644300 -343.77943 -343.77943 0.19910744 0.021041848 -0.28584998 0.86213045 -343.77943 0 644400 -343.77943 -343.77943 -0.079206729 0.028355699 -0.087874059 -0.17810183 -343.77943 0 644500 -343.77943 -343.77943 0.027315477 0.0037983766 0.011780186 0.066367867 -343.77943 0 644600 -343.77943 -343.77943 0.0015671332 0.0053405147 0.001457979 -0.0020970943 -343.77943 0 644700 -343.77943 -343.77943 -0.00058752587 -0.0008467037 -0.00088891966 -2.6954255e-05 -343.77943 0 644800 -343.77943 -343.77943 1.4705252e-06 1.4489042e-06 1.4677348e-06 1.4949367e-06 -343.77943 0 644862 -343.77943 -343.77943 8.4442553e-08 4.1516296e-09 1.4848598e-07 1.0069005e-07 -343.77943 0 Loop time of 17.9344 on 1 procs for 842 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.776210865 -343.779427633 -343.779427633 Force two-norm initial, final = 1.01227 2.24378e-10 Force max component initial, final = 0.92782 1.82519e-10 Final line search alpha, max atom move = 1 1.82519e-10 Iterations, force evaluations = 842 1684 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.06 | 16.06 | 16.06 | 0.0 | 89.55 Neigh | 0.50216 | 0.50216 | 0.50216 | 0.0 | 2.80 Comm | 0.37582 | 0.37582 | 0.37582 | 0.0 | 2.10 Output | 0.00028205 | 0.00028205 | 0.00028205 | 0.0 | 0.00 Modify | 0.022155 | 0.022155 | 0.022155 | 0.0 | 0.12 Other | | 0.974 | | | 5.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5872 ave 5872 max 5872 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35751 ave 35751 max 35751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35751 Ave neighs/atom = 308.198 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 : 644862 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 644862 -343.89637 -343.89637 -196.3858 304.83135 -9.4871542 -884.50159 -343.89637 0 644900 -343.90058 -343.90058 -36.441733 -13.904828 -66.299702 -29.120669 -343.90058 0 645000 -343.90088 -343.90088 -1.244451 0.44636208 0.89827401 -5.0779891 -343.90088 0 645100 -343.90088 -343.90088 0.52050836 1.2066654 0.69026517 -0.33540551 -343.90088 0 645200 -343.90088 -343.90088 0.68545361 0.99657522 1.0988594 -0.039073812 -343.90088 0 645300 -343.90088 -343.90088 0.097469863 0.0093987934 0.1201752 0.16283559 -343.90088 0 645400 -343.90088 -343.90088 0.1255451 0.1759951 0.10461788 0.096022304 -343.90088 0 645500 -343.90088 -343.90088 -0.079278057 0.032722016 -0.062262525 -0.20829366 -343.90088 0 645600 -343.90088 -343.90088 -0.016648924 0.013116816 -0.0021775321 -0.060886056 -343.90088 0 645666 -343.90088 -343.90088 0.00015484084 0.0017673196 0.00099964074 -0.0023024378 -343.90088 0 Loop time of 17.3854 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 = -343.896368685 -343.900884423 -343.900884423 Force two-norm initial, final = 1.18808 5.54054e-06 Force max component initial, final = 1.08716 2.83026e-06 Final line search alpha, max atom move = 1 2.83026e-06 Iterations, force evaluations = 804 1608 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.466 | 15.466 | 15.466 | 0.0 | 88.96 Neigh | 0.73706 | 0.73706 | 0.73706 | 0.0 | 4.24 Comm | 0.2871 | 0.2871 | 0.2871 | 0.0 | 1.65 Output | 0.00030589 | 0.00030589 | 0.00030589 | 0.0 | 0.00 Modify | 0.0017214 | 0.0017214 | 0.0017214 | 0.0 | 0.01 Other | | 0.8933 | | | 5.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5881 ave 5881 max 5881 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35775 ave 35775 max 35775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35775 Ave neighs/atom = 308.405 Neighbor list builds = 115 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 : 645666 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 645666 -344.03277 -344.03277 -225.04631 315.82235 -13.732517 -977.22876 -344.03277 0 645700 -344.03797 -344.03797 -58.602259 -193.27435 -33.326017 50.793586 -344.03797 0 645800 -344.03847 -344.03847 -0.70751212 -1.0615196 -2.7635847 1.7025679 -344.03847 0 645900 -344.03848 -344.03848 1.275214 1.2910835 1.7160792 0.81847924 -344.03848 0 646000 -344.03848 -344.03848 0.12434731 0.12028533 0.34925119 -0.096494592 -344.03848 0 646100 -344.03848 -344.03848 -0.053261263 -0.05192722 -0.025414081 -0.082442489 -344.03848 0 646200 -344.03848 -344.03848 -0.00053308107 -0.00053857422 0.00065493714 -0.0017156061 -344.03848 0 646300 -344.03848 -344.03848 -0.00014584856 -0.00055377804 -0.00033824787 0.00045448024 -344.03848 0 646400 -344.03848 -344.03848 -7.7023706e-07 1.229869e-06 2.2892016e-07 -3.7695003e-06 -344.03848 0 646463 -344.03848 -344.03848 -1.3246714e-08 -9.1102685e-08 -9.8821691e-09 6.1244713e-08 -344.03848 0 Loop time of 17.2442 on 1 procs for 797 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -344.032768443 -344.038481853 -344.038481853 Force two-norm initial, final = 1.30584 1.35926e-10 Force max component initial, final = 1.20081 1.11891e-10 Final line search alpha, max atom move = 1 1.11891e-10 Iterations, force evaluations = 797 1594 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.397 | 15.397 | 15.397 | 0.0 | 89.29 Neigh | 0.77186 | 0.77186 | 0.77186 | 0.0 | 4.48 Comm | 0.35545 | 0.35545 | 0.35545 | 0.0 | 2.06 Output | 0.020724 | 0.020724 | 0.020724 | 0.0 | 0.12 Modify | 0.0017309 | 0.0017309 | 0.0017309 | 0.0 | 0.01 Other | | 0.6971 | | | 4.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5881 ave 5881 max 5881 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35782 ave 35782 max 35782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35782 Ave neighs/atom = 308.466 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 : 646463 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 646463 -344.18049 -344.18049 -240.38103 322.05969 -4.3600198 -1038.8428 -344.18049 0 646500 -344.18661 -344.18661 1.1889941 -9.1913061 -34.610581 47.368869 -344.18661 0 646600 -344.18706 -344.18706 6.5335688 5.5378604 10.620945 3.4419012 -344.18706 0 646700 -344.18708 -344.18708 1.426858 2.2728974 2.8829073 -0.87523071 -344.18708 0 646800 -344.18708 -344.18708 -0.85988609 -0.60759099 1.5672943 -3.5393616 -344.18708 0 646900 -344.18708 -344.18708 0.24795179 0.11386726 0.066621496 0.56336662 -344.18708 0 647000 -344.18708 -344.18708 -0.29605575 -0.61468965 0.045634553 -0.31911215 -344.18708 0 647100 -344.18708 -344.18708 -0.089973096 -0.085541505 -0.0056150986 -0.17876268 -344.18708 0 647200 -344.18708 -344.18708 0.0007075689 0.00048299915 0.00074743088 0.00089227668 -344.18708 0 647300 -344.18708 -344.18708 -1.7552899e-05 -1.8481276e-05 -1.4186311e-05 -1.999111e-05 -344.18708 0 647400 -344.18708 -344.18708 -1.904917e-06 -2.4088788e-06 -2.040818e-06 -1.2650541e-06 -344.18708 0 647488 -344.18708 -344.18708 6.0625057e-09 1.7371776e-08 -1.1377098e-07 1.1458672e-07 -344.18708 0 Loop time of 21.7123 on 1 procs for 1025 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -344.180488029 -344.187078382 -344.187078382 Force two-norm initial, final = 1.38343 2.03547e-10 Force max component initial, final = 1.27614 1.40781e-10 Final line search alpha, max atom move = 1 1.40781e-10 Iterations, force evaluations = 1025 2050 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.684 | 19.684 | 19.684 | 0.0 | 90.66 Neigh | 0.63007 | 0.63007 | 0.63007 | 0.0 | 2.90 Comm | 0.3188 | 0.3188 | 0.3188 | 0.0 | 1.47 Output | 0.0003593 | 0.0003593 | 0.0003593 | 0.0 | 0.00 Modify | 0.022489 | 0.022489 | 0.022489 | 0.0 | 0.10 Other | | 1.057 | | | 4.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5881 ave 5881 max 5881 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35802 ave 35802 max 35802 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35802 Ave neighs/atom = 308.638 Neighbor list builds = 93 Dangerous builds = 57 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 647488 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 647488 -344.3327 -344.3327 -241.94746 302.38182 16.229781 -1044.454 -344.3327 0 647500 -344.3377 -344.3377 -36.853187 -38.431696 129.66293 -201.79079 -344.3377 0 647600 -344.33955 -344.33955 15.362006 -2.6290842 22.719591 25.99551 -344.33955 0 647700 -344.33961 -344.33961 -0.77485531 7.2800588 -6.526551 -3.0780737 -344.33961 0 647800 -344.33963 -344.33963 0.56802811 1.2553469 1.4011602 -0.95242276 -344.33963 0 647900 -344.33963 -344.33963 -0.24743923 -0.26961363 -0.19772224 -0.27498182 -344.33963 0 648000 -344.33963 -344.33963 0.13199113 0.10772216 0.15746618 0.13078505 -344.33963 0 648100 -344.33963 -344.33963 -0.072053301 -0.1049059 -0.031053945 -0.080200056 -344.33963 0 648200 -344.33963 -344.33963 0.004437137 -0.008443678 -0.0057019098 0.027456999 -344.33963 0 648300 -344.33963 -344.33963 0.0043599329 0.0024238557 0.010237296 0.00041864721 -344.33963 0 648331 -344.33963 -344.33963 -0.00018733411 0.0012510715 0.0011808419 -0.0029939157 -344.33963 0 Loop time of 18.5539 on 1 procs for 843 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -344.332701876 -344.339626426 -344.339626426 Force two-norm initial, final = 1.38472 1.12738e-05 Force max component initial, final = 1.28264 3.67727e-06 Final line search alpha, max atom move = 1 3.67727e-06 Iterations, force evaluations = 843 1686 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.202 | 16.202 | 16.202 | 0.0 | 87.33 Neigh | 1.0751 | 1.0751 | 1.0751 | 0.0 | 5.79 Comm | 0.45552 | 0.45552 | 0.45552 | 0.0 | 2.46 Output | 0.00032496 | 0.00032496 | 0.00032496 | 0.0 | 0.00 Modify | 0.0017877 | 0.0017877 | 0.0017877 | 0.0 | 0.01 Other | | 0.8189 | | | 4.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5873 ave 5873 max 5873 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35826 ave 35826 max 35826 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35826 Ave neighs/atom = 308.845 Neighbor list builds = 166 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 : 648331 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 648331 -344.48066 -344.48066 -231.56809 261.03761 39.81845 -995.56032 -344.48066 0 648400 -344.48693 -344.48693 1.7814833 1.6540795 9.8968052 -6.2064348 -344.48693 0 648500 -344.48705 -344.48705 -2.3615184 -2.4453991 1.9307363 -6.5698925 -344.48705 0 648600 -344.48705 -344.48705 -0.50417157 0.21910643 2.5035243 -4.2351454 -344.48705 0 648700 -344.48705 -344.48705 0.65439203 0.28057429 0.99171383 0.69088797 -344.48705 0 648800 -344.48705 -344.48705 -0.29178965 -0.23446442 -0.12607074 -0.51483379 -344.48705 0 648900 -344.48705 -344.48705 -0.0065095522 -0.070685661 0.0060927498 0.045064254 -344.48705 0 649000 -344.48705 -344.48705 -0.00054491028 0.034953307 -0.10374033 0.067152296 -344.48705 0 649100 -344.48705 -344.48705 0.00028638036 0.00033020149 5.3845234e-05 0.00047509435 -344.48705 0 649200 -344.48705 -344.48705 3.2453581e-05 6.8059974e-05 5.7568011e-05 -2.8267244e-05 -344.48705 0 649281 -344.48705 -344.48705 -4.0856027e-08 -4.3140382e-08 -5.0874243e-08 -2.8553454e-08 -344.48705 0 Loop time of 20.3419 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 = -344.480661844 -344.48705398 -344.48705398 Force two-norm initial, final = 1.31278 2.29029e-10 Force max component initial, final = 1.22222 6.2443e-11 Final line search alpha, max atom move = 1 6.2443e-11 Iterations, force evaluations = 950 1900 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.439 | 18.439 | 18.439 | 0.0 | 90.65 Neigh | 0.58185 | 0.58185 | 0.58185 | 0.0 | 2.86 Comm | 0.26221 | 0.26221 | 0.26221 | 0.0 | 1.29 Output | 0.00032592 | 0.00032592 | 0.00032592 | 0.0 | 0.00 Modify | 0.022378 | 0.022378 | 0.022378 | 0.0 | 0.11 Other | | 1.036 | | | 5.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5881 ave 5881 max 5881 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35854 ave 35854 max 35854 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35854 Ave neighs/atom = 309.086 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 : 649281 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 649281 -344.61388 -344.61388 -222.70412 176.88153 65.509442 -910.50333 -344.61388 0 649300 -344.6183 -344.6183 32.252709 57.425042 26.515703 12.817384 -344.6183 0 649400 -344.61911 -344.61911 -2.2130264 -1.9387405 -2.1326066 -2.5677322 -344.61911 0 649500 -344.61912 -344.61912 2.4201545 2.0911234 2.7812268 2.3881132 -344.61912 0 649600 -344.61912 -344.61912 1.4241666 0.25431393 0.80965347 3.2085324 -344.61912 0 649700 -344.61913 -344.61913 0.018654206 -0.017079465 -0.032680573 0.10572266 -344.61913 0 649800 -344.61913 -344.61913 0.019813823 0.011301252 0.050336624 -0.0021964087 -344.61913 0 649807 -344.61913 -344.61913 -0.024627644 -0.014193947 -0.00026584755 -0.059423138 -344.61913 0 Loop time of 11.5122 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 = -344.61388084 -344.619125184 -344.619125184 Force two-norm initial, final = 1.18446 9.01467e-05 Force max component initial, final = 1.11749 7.2944e-05 Final line search alpha, max atom move = 1 7.2944e-05 Iterations, force evaluations = 526 1052 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.159 | 10.159 | 10.159 | 0.0 | 88.24 Neigh | 0.58522 | 0.58522 | 0.58522 | 0.0 | 5.08 Comm | 0.22738 | 0.22738 | 0.22738 | 0.0 | 1.98 Output | 0.00024676 | 0.00024676 | 0.00024676 | 0.0 | 0.00 Modify | 0.0011306 | 0.0011306 | 0.0011306 | 0.0 | 0.01 Other | | 0.5395 | | | 4.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5880 ave 5880 max 5880 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35858 ave 35858 max 35858 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35858 Ave neighs/atom = 309.121 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 : 649807 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 649807 -344.72172 -344.72172 -174.59233 88.594411 108.18111 -720.5525 -344.72172 0 649900 -344.72507 -344.72507 -7.236832 0.23049276 -10.384267 -11.556722 -344.72507 0 650000 -344.72511 -344.72511 -1.431025 0.8920063 -2.6129791 -2.5721022 -344.72511 0 650100 -344.72511 -344.72511 -1.5087854 -1.8748932 -1.2492654 -1.4021977 -344.72511 0 650200 -344.72511 -344.72511 -0.030295835 0.014994316 0.017810885 -0.12369271 -344.72511 0 650300 -344.72511 -344.72511 -0.030591253 -0.16648916 0.044694537 0.030020862 -344.72511 0 650342 -344.72511 -344.72511 -0.021710341 -0.0079199041 -0.05296382 -0.0042472978 -344.72511 0 Loop time of 11.7704 on 1 procs for 535 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -344.721719211 -344.725108404 -344.725108404 Force two-norm initial, final = 0.936171 8.01658e-05 Force max component initial, final = 0.884131 6.49731e-05 Final line search alpha, max atom move = 1 6.49731e-05 Iterations, force evaluations = 535 1070 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.137 | 10.137 | 10.137 | 0.0 | 86.13 Neigh | 0.81657 | 0.81657 | 0.81657 | 0.0 | 6.94 Comm | 0.26147 | 0.26147 | 0.26147 | 0.0 | 2.22 Output | 0.00017595 | 0.00017595 | 0.00017595 | 0.0 | 0.00 Modify | 0.0011342 | 0.0011342 | 0.0011342 | 0.0 | 0.01 Other | | 0.5536 | | | 4.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5879 ave 5879 max 5879 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35862 ave 35862 max 35862 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35862 Ave neighs/atom = 309.155 Neighbor list builds = 99 Dangerous builds = 58 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 650342 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 650342 -344.79431 -344.79431 -110.3612 -13.570565 151.77449 -469.28752 -344.79431 0 650400 -344.79574 -344.79574 11.130778 10.005607 9.2919068 14.094819 -344.79574 0 650500 -344.7958 -344.7958 1.1396446 -0.45283044 1.2728124 2.5989517 -344.7958 0 650600 -344.7958 -344.7958 -0.10087603 -1.0546722 -1.3772931 2.1293372 -344.7958 0 650700 -344.7958 -344.7958 -0.97829956 0.083938711 -0.7963195 -2.2225179 -344.7958 0 650800 -344.7958 -344.7958 -0.20940983 -0.22710096 -0.024067339 -0.3770612 -344.7958 0 650900 -344.7958 -344.7958 -0.25242953 -0.45469928 -0.1435632 -0.15902612 -344.7958 0 651000 -344.7958 -344.7958 -0.0039526439 -0.11785186 0.33933405 -0.23334012 -344.7958 0 651100 -344.7958 -344.7958 0.0098666859 -0.0046856196 0.0013801001 0.032905577 -344.7958 0 651200 -344.7958 -344.7958 -0.00049902014 -0.0016704034 -0.00062462302 0.00079796598 -344.7958 0 651300 -344.7958 -344.7958 -0.00042829009 -0.00024121066 -0.0004550735 -0.00058858613 -344.7958 0 651400 -344.7958 -344.7958 0.00024184983 -9.7610326e-05 0.00059930412 0.0002238557 -344.7958 0 651488 -344.7958 -344.7958 -2.4952438e-08 -3.9165568e-08 -1.1668579e-08 -2.4023165e-08 -344.7958 0 Loop time of 24.2646 on 1 procs for 1146 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -344.794309336 -344.795804072 -344.795804072 Force two-norm initial, final = 0.629176 6.80171e-11 Force max component initial, final = 0.575712 4.80406e-11 Final line search alpha, max atom move = 1 4.80406e-11 Iterations, force evaluations = 1146 2292 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.942 | 21.942 | 21.942 | 0.0 | 90.43 Neigh | 0.68519 | 0.68519 | 0.68519 | 0.0 | 2.82 Comm | 0.33462 | 0.33462 | 0.33462 | 0.0 | 1.38 Output | 0.00039077 | 0.00039077 | 0.00039077 | 0.0 | 0.00 Modify | 0.022809 | 0.022809 | 0.022809 | 0.0 | 0.09 Other | | 1.28 | | | 5.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5878 ave 5878 max 5878 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35850 ave 35850 max 35850 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35850 Ave neighs/atom = 309.052 Neighbor list builds = 96 Dangerous builds = 52 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 651488 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 651488 -344.8253 -344.8253 -49.238954 -137.71212 188.41451 -198.41925 -344.8253 0 651500 -344.82555 -344.82555 -12.952609 -0.75121959 -30.434345 -7.6722628 -344.82555 0 651600 -344.82562 -344.82562 -1.0905039 2.9161009 -1.6905825 -4.4970302 -344.82562 0 651700 -344.82562 -344.82562 0.26024233 0.62117224 0.70534535 -0.54579059 -344.82562 0 651800 -344.82562 -344.82562 0.093243713 0.10684677 0.22344159 -0.050557222 -344.82562 0 651900 -344.82562 -344.82562 -0.032685613 0.13886072 0.10051536 -0.33743291 -344.82562 0 651993 -344.82562 -344.82562 -0.061124059 -0.07393136 -0.11310375 0.0036629293 -344.82562 0 Loop time of 10.8014 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 = -344.825298707 -344.825619609 -344.825619609 Force two-norm initial, final = 0.383641 0.000173618 Force max component initial, final = 0.243388 0.000138712 Final line search alpha, max atom move = 1 0.000138712 Iterations, force evaluations = 505 1010 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.8407 | 9.8407 | 9.8407 | 0.0 | 91.11 Neigh | 0.34017 | 0.34017 | 0.34017 | 0.0 | 3.15 Comm | 0.16995 | 0.16995 | 0.16995 | 0.0 | 1.57 Output | 0.00019121 | 0.00019121 | 0.00019121 | 0.0 | 0.00 Modify | 0.001066 | 0.001066 | 0.001066 | 0.0 | 0.01 Other | | 0.4493 | | | 4.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5886 ave 5886 max 5886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35906 ave 35906 max 35906 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35906 Ave neighs/atom = 309.534 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 : 651993 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 651993 -344.81444 -344.81444 17.149554 -251.16963 226.37919 76.239104 -344.81444 0 652000 -344.81454 -344.81454 -12.001718 -10.866529 -17.404999 -7.7336245 -344.81454 0 652100 -344.81457 -344.81457 -2.0326247 -4.6245534 -1.2387486 -0.23457201 -344.81457 0 652200 -344.81457 -344.81457 -1.0226989 -3.0946743 1.8137202 -1.7871428 -344.81457 0 652300 -344.81457 -344.81457 0.14997661 -0.088757706 -0.052541344 0.59122887 -344.81457 0 652400 -344.81457 -344.81457 0.095550306 0.1485312 0.096490719 0.041629003 -344.81457 0 652463 -344.81457 -344.81457 0.0094017338 0.023333541 0.016641274 -0.011769614 -344.81457 0 Loop time of 10.0525 on 1 procs for 470 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -344.81444135 -344.814568526 -344.814568526 Force two-norm initial, final = 0.426957 4.78387e-05 Force max component initial, final = 0.308077 2.86262e-05 Final line search alpha, max atom move = 1 2.86262e-05 Iterations, force evaluations = 470 940 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.217 | 9.217 | 9.217 | 0.0 | 91.69 Neigh | 0.27672 | 0.27672 | 0.27672 | 0.0 | 2.75 Comm | 0.17889 | 0.17889 | 0.17889 | 0.0 | 1.78 Output | 0.00016999 | 0.00016999 | 0.00016999 | 0.0 | 0.00 Modify | 0.0009644 | 0.0009644 | 0.0009644 | 0.0 | 0.01 Other | | 0.3787 | | | 3.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5886 ave 5886 max 5886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35886 ave 35886 max 35886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35886 Ave neighs/atom = 309.362 Neighbor list builds = 38 Dangerous builds = 20 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 652463 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 652463 -344.76729 -344.76729 78.291293 -343.91493 244.89127 333.89754 -344.76729 0 652500 -344.76803 -344.76803 -40.173769 -90.358813 -19.468033 -10.69446 -344.76803 0 652600 -344.76809 -344.76809 0.73678314 -1.0296968 1.6091942 1.6308521 -344.76809 0 652700 -344.76809 -344.76809 -0.11671733 0.28381728 0.14462311 -0.77859239 -344.76809 0 652800 -344.76809 -344.76809 0.42117192 0.67978483 0.47836451 0.10536642 -344.76809 0 652900 -344.76809 -344.76809 0.099257354 0.36209118 -0.16468015 0.10036103 -344.76809 0 653000 -344.76809 -344.76809 0.020611923 0.15988263 0.013408975 -0.11145584 -344.76809 0 653100 -344.76809 -344.76809 -0.063806988 -0.0065511515 -0.16465746 -0.020212354 -344.76809 0 653200 -344.76809 -344.76809 -0.051144875 -0.059026284 -0.018183939 -0.076224403 -344.76809 0 653300 -344.76809 -344.76809 2.8766692e-05 -1.279813e-05 9.4531105e-05 4.5671025e-06 -344.76809 0 653400 -344.76809 -344.76809 5.4075967e-06 -5.4523234e-05 -5.2875881e-05 0.0001236219 -344.76809 0 653500 -344.76809 -344.76809 -1.8758568e-07 1.0117117e-08 1.6344616e-07 -7.3632032e-07 -344.76809 0 653524 -344.76809 -344.76809 -8.9750957e-07 -8.7947012e-07 -1.0656447e-06 -7.4741387e-07 -344.76809 0 Loop time of 22.3536 on 1 procs for 1061 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -344.767291423 -344.768088572 -344.768088572 Force two-norm initial, final = 0.671016 1.93142e-09 Force max component initial, final = 0.421843 1.30697e-09 Final line search alpha, max atom move = 1 1.30697e-09 Iterations, force evaluations = 1061 2122 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.349 | 20.349 | 20.349 | 0.0 | 91.03 Neigh | 0.50344 | 0.50344 | 0.50344 | 0.0 | 2.25 Comm | 0.37652 | 0.37652 | 0.37652 | 0.0 | 1.68 Output | 0.0004189 | 0.0004189 | 0.0004189 | 0.0 | 0.00 Modify | 0.0022249 | 0.0022249 | 0.0022249 | 0.0 | 0.01 Other | | 1.122 | | | 5.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5886 ave 5886 max 5886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35906 ave 35906 max 35906 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35906 Ave neighs/atom = 309.534 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 : 653524 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 653524 -344.6933 -344.6933 117.51294 -415.01664 254.9963 512.55916 -344.6933 0 653600 -344.69502 -344.69502 2.367459 -0.2998984 2.0683605 5.3339148 -344.69502 0 653700 -344.69505 -344.69505 0.019930854 0.13100038 -0.16655874 0.095350928 -344.69505 0 653800 -344.69505 -344.69505 -0.21770315 -0.32138558 -0.12586882 -0.20585506 -344.69505 0 653882 -344.69505 -344.69505 -0.0018749204 -0.030591255 0.022624263 0.0023422306 -344.69505 0 Loop time of 7.78867 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 = -344.693297019 -344.695051169 -344.695051169 Force two-norm initial, final = 0.886926 4.87585e-05 Force max component initial, final = 0.628752 3.75423e-05 Final line search alpha, max atom move = 1 3.75423e-05 Iterations, force evaluations = 358 716 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.6989 | 6.6989 | 6.6989 | 0.0 | 86.01 Neigh | 0.37484 | 0.37484 | 0.37484 | 0.0 | 4.81 Comm | 0.12459 | 0.12459 | 0.12459 | 0.0 | 1.60 Output | 0.0001204 | 0.0001204 | 0.0001204 | 0.0 | 0.00 Modify | 0.00075006 | 0.00075006 | 0.00075006 | 0.0 | 0.01 Other | | 0.5895 | | | 7.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5886 ave 5886 max 5886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35894 ave 35894 max 35894 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35894 Ave neighs/atom = 309.431 Neighbor list builds = 60 Dangerous builds = 37 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 653882 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 653882 -344.60363 -344.60363 152.23129 -430.61649 255.5741 631.73626 -344.60363 0 653900 -344.60577 -344.60577 115.98454 62.841274 152.94431 132.16805 -344.60577 0 654000 -344.60616 -344.60616 12.033791 18.938453 16.492937 0.66998472 -344.60616 0 654100 -344.60617 -344.60617 11.889519 12.451964 14.628879 8.5877133 -344.60617 0 654200 -344.60617 -344.60617 -0.56529615 -0.59294267 -0.70757772 -0.39536806 -344.60617 0 654300 -344.60617 -344.60617 0.20390467 0.27377496 0.37376429 -0.035825248 -344.60617 0 654400 -344.60617 -344.60617 -0.088934983 -0.15542136 0.12956321 -0.24094681 -344.60617 0 654500 -344.60617 -344.60617 -0.013577699 -0.026354593 -0.0094937149 -0.0048847879 -344.60617 0 654600 -344.60617 -344.60617 4.8940573e-05 -0.0004168765 -0.00038556532 0.00094926354 -344.60617 0 654700 -344.60617 -344.60617 2.6517723e-09 7.6550262e-08 6.7710112e-08 -1.3630506e-07 -344.60617 0 654800 -344.60617 -344.60617 -5.694925e-09 1.6079667e-08 1.4548585e-08 -4.7713026e-08 -344.60617 0 654900 -344.60617 -344.60617 8.2927174e-09 3.14554e-09 6.9544428e-09 1.4778169e-08 -344.60617 0 654997 -344.60617 -344.60617 7.5876371e-10 1.8063936e-09 -2.0885937e-09 2.5584912e-09 -344.60617 0 Loop time of 24.2423 on 1 procs for 1115 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -344.60362968 -344.606171338 -344.606171338 Force two-norm initial, final = 1.01464 4.99851e-12 Force max component initial, final = 0.775042 3.1385e-12 Final line search alpha, max atom move = 1 3.1385e-12 Iterations, force evaluations = 1115 2230 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.328 | 21.328 | 21.328 | 0.0 | 87.98 Neigh | 1.3305 | 1.3305 | 1.3305 | 0.0 | 5.49 Comm | 0.41796 | 0.41796 | 0.41796 | 0.0 | 1.72 Output | 0.00039458 | 0.00039458 | 0.00039458 | 0.0 | 0.00 Modify | 0.022686 | 0.022686 | 0.022686 | 0.0 | 0.09 Other | | 1.143 | | | 4.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5886 ave 5886 max 5886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35870 ave 35870 max 35870 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35870 Ave neighs/atom = 309.224 Neighbor list builds = 186 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 : 654997 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 654997 -344.50871 -344.50871 159.42763 -429.65043 239.41063 668.5227 -344.50871 0 655000 -344.50915 -344.50915 16.279628 -43.651135 -339.67115 432.16117 -344.50915 0 655100 -344.5115 -344.5115 -7.6504038 -9.5202707 -3.5940148 -9.8369258 -344.5115 0 655200 -344.51152 -344.51152 -1.8354843 -1.4632204 -2.0375874 -2.0056452 -344.51152 0 655300 -344.51152 -344.51152 0.31567538 0.25491777 0.21230241 0.47980596 -344.51152 0 655400 -344.51152 -344.51152 0.24759531 0.22379041 0.26047223 0.25852329 -344.51152 0 655500 -344.51152 -344.51152 0.021314401 0.0017349519 -0.044624684 0.10683294 -344.51152 0 655600 -344.51152 -344.51152 0.033909606 0.033780836 0.031838274 0.036109709 -344.51152 0 655700 -344.51152 -344.51152 0.0023097698 -0.013956006 0.019916861 0.00096845343 -344.51152 0 655800 -344.51152 -344.51152 9.6126993e-05 7.4992915e-05 7.9599577e-05 0.00013378849 -344.51152 0 655900 -344.51152 -344.51152 1.1883588e-08 2.3861293e-08 -1.6220282e-08 2.8009754e-08 -344.51152 0 656000 -344.51152 -344.51152 8.2681061e-09 -3.8832565e-08 1.4657752e-08 4.8979131e-08 -344.51152 0 656007 -344.51152 -344.51152 -8.2152487e-09 1.4289673e-08 -1.1930275e-08 -2.7005144e-08 -344.51152 0 Loop time of 21.5024 on 1 procs for 1010 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -344.508707014 -344.511522673 -344.511522673 Force two-norm initial, final = 1.04661 4.21983e-11 Force max component initial, final = 0.820306 3.31326e-11 Final line search alpha, max atom move = 1 3.31326e-11 Iterations, force evaluations = 1010 2020 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.503 | 19.503 | 19.503 | 0.0 | 90.70 Neigh | 0.69793 | 0.69793 | 0.69793 | 0.0 | 3.25 Comm | 0.37872 | 0.37872 | 0.37872 | 0.0 | 1.76 Output | 0.00041366 | 0.00041366 | 0.00041366 | 0.0 | 0.00 Modify | 0.0020664 | 0.0020664 | 0.0020664 | 0.0 | 0.01 Other | | 0.9201 | | | 4.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5878 ave 5878 max 5878 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35862 ave 35862 max 35862 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35862 Ave neighs/atom = 309.155 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 : 656007 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 656007 -344.41755 -344.41755 154.79855 -403.33903 208.86618 658.86851 -344.41755 0 656100 -344.42018 -344.42018 -2.1532344 -8.2806472 1.7582129 0.062731237 -344.42018 0 656200 -344.4202 -344.4202 1.4370624 0.12480229 1.8458403 2.3405448 -344.4202 0 656300 -344.4202 -344.4202 2.4946193 1.06551 1.4444776 4.9738703 -344.4202 0 656400 -344.4202 -344.4202 0.13017704 0.21107067 -0.10320899 0.28266945 -344.4202 0 656500 -344.4202 -344.4202 0.017066621 -0.00038254507 0.025866648 0.025715758 -344.4202 0 656600 -344.4202 -344.4202 0.0042396863 0.0024534453 0.0049639518 0.0053016618 -344.4202 0 656700 -344.4202 -344.4202 0.030536441 0.0051049687 0.038459911 0.048044445 -344.4202 0 656707 -344.4202 -344.4202 -0.011133897 -0.043367846 0.010069332 -0.00010317656 -344.4202 0 Loop time of 15.0722 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 = -344.417553705 -344.420198463 -344.420198463 Force two-norm initial, final = 1.00952 5.93378e-05 Force max component initial, final = 0.8086 5.32461e-05 Final line search alpha, max atom move = 1 5.32461e-05 Iterations, force evaluations = 700 1400 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.431 | 13.431 | 13.431 | 0.0 | 89.11 Neigh | 0.61321 | 0.61321 | 0.61321 | 0.0 | 4.07 Comm | 0.22499 | 0.22499 | 0.22499 | 0.0 | 1.49 Output | 0.020619 | 0.020619 | 0.020619 | 0.0 | 0.14 Modify | 0.021832 | 0.021832 | 0.021832 | 0.0 | 0.14 Other | | 0.761 | | | 5.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5896 ave 5896 max 5896 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35834 ave 35834 max 35834 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35834 Ave neighs/atom = 308.914 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 : 656707 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 656707 -344.33713 -344.33713 139.56033 -350.414 171.46798 597.62702 -344.33713 0 656800 -344.33921 -344.33921 -6.3688322 0.47791012 -17.865222 -1.7191844 -344.33921 0 656900 -344.33922 -344.33922 -0.12440601 -0.15198178 -0.43294431 0.21170807 -344.33922 0 657000 -344.33922 -344.33922 0.052540873 -0.072430678 -0.34791808 0.57797138 -344.33922 0 657100 -344.33922 -344.33922 -0.010605166 0.25857641 0.62983509 -0.920227 -344.33922 0 657200 -344.33922 -344.33922 -0.07634225 -0.08021387 -0.11939838 -0.029414504 -344.33922 0 657300 -344.33922 -344.33922 0.018347849 -0.011881804 0.062692049 0.004233301 -344.33922 0 657400 -344.33922 -344.33922 -0.018393268 -0.011623574 -0.035402674 -0.0081535564 -344.33922 0 657500 -344.33922 -344.33922 3.1114885e-06 -6.9730383e-07 -2.4026448e-05 3.4058218e-05 -344.33922 0 657530 -344.33922 -344.33922 7.1203029e-06 7.0467148e-06 6.3928978e-06 7.921296e-06 -344.33922 0 Loop time of 17.6386 on 1 procs for 823 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -344.337134516 -344.339220707 -344.339220707 Force two-norm initial, final = 0.900348 2.17775e-08 Force max component initial, final = 0.733574 9.72225e-09 Final line search alpha, max atom move = 1 9.72225e-09 Iterations, force evaluations = 823 1646 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.81 | 15.81 | 15.81 | 0.0 | 89.64 Neigh | 0.56348 | 0.56348 | 0.56348 | 0.0 | 3.19 Comm | 0.41234 | 0.41234 | 0.41234 | 0.0 | 2.34 Output | 0.00031042 | 0.00031042 | 0.00031042 | 0.0 | 0.00 Modify | 0.0017605 | 0.0017605 | 0.0017605 | 0.0 | 0.01 Other | | 0.8502 | | | 4.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5889 ave 5889 max 5889 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35818 ave 35818 max 35818 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35818 Ave neighs/atom = 308.776 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 : 657530 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 657530 -344.27189 -344.27189 120.52414 -268.40908 136.11106 493.87045 -344.27189 0 657600 -344.27324 -344.27324 15.566836 39.761998 8.278016 -1.3395073 -344.27324 0 657700 -344.27329 -344.27329 -1.8448185 1.9949039 -1.0002634 -6.529096 -344.27329 0 657800 -344.27329 -344.27329 -0.39917855 -0.98548844 -1.3411613 1.1291141 -344.27329 0 657900 -344.27329 -344.27329 0.92728595 1.845367 -0.22388223 1.1603731 -344.27329 0 658000 -344.27329 -344.27329 -0.28353861 -0.50355246 -0.47316161 0.12609823 -344.27329 0 658100 -344.27329 -344.27329 -0.22476865 -0.32317236 -0.32669675 -0.024436856 -344.27329 0 658200 -344.27329 -344.27329 -0.012441064 -0.016499498 0.011895373 -0.032719066 -344.27329 0 658300 -344.27329 -344.27329 -0.0099321421 -0.0062166821 -0.0079318541 -0.01564789 -344.27329 0 658319 -344.27329 -344.27329 0.028451026 0.024935451 0.032509865 0.027907762 -344.27329 0 Loop time of 17.1558 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 = -344.271887467 -344.273287998 -344.273287998 Force two-norm initial, final = 0.729978 6.10288e-05 Force max component initial, final = 0.606308 3.99102e-05 Final line search alpha, max atom move = 1 3.99102e-05 Iterations, force evaluations = 789 1578 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.278 | 15.278 | 15.278 | 0.0 | 89.06 Neigh | 0.9104 | 0.9104 | 0.9104 | 0.0 | 5.31 Comm | 0.27078 | 0.27078 | 0.27078 | 0.0 | 1.58 Output | 0.00028324 | 0.00028324 | 0.00028324 | 0.0 | 0.00 Modify | 0.0017114 | 0.0017114 | 0.0017114 | 0.0 | 0.01 Other | | 0.6942 | | | 4.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5889 ave 5889 max 5889 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35826 ave 35826 max 35826 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35826 Ave neighs/atom = 308.845 Neighbor list builds = 128 Dangerous builds = 79 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 658319 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 658319 -344.22519 -344.22519 82.163023 -190.57733 92.162553 344.90384 -344.22519 0 658400 -344.22589 -344.22589 0.92571605 -0.063941505 2.9399062 -0.09881658 -344.22589 0 658500 -344.2259 -344.2259 -0.053797534 -0.026096676 0.12546644 -0.26076237 -344.2259 0 658600 -344.2259 -344.2259 0.10357247 0.045378798 0.10143268 0.16390594 -344.2259 0 658700 -344.2259 -344.2259 -0.095347365 0.060350331 -0.097909594 -0.24848283 -344.2259 0 658800 -344.2259 -344.2259 0.011496301 0.014142528 0.01550466 0.0048417157 -344.2259 0 658900 -344.2259 -344.2259 3.3110017e-06 -1.7375935e-06 1.711341e-06 9.9592576e-06 -344.2259 0 659000 -344.2259 -344.2259 -4.0301282e-09 4.2743253e-08 -2.8388958e-08 -2.644468e-08 -344.2259 0 659100 -344.2259 -344.2259 -4.5835034e-09 -4.6259813e-09 3.1972647e-10 -9.4442554e-09 -344.2259 0 659164 -344.2259 -344.2259 -4.2119194e-09 -5.8472945e-09 8.2382817e-11 -6.8708465e-09 -344.2259 0 Loop time of 17.8808 on 1 procs for 845 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -344.225192434 -344.225899758 -344.225899758 Force two-norm initial, final = 0.511463 1.21648e-11 Force max component initial, final = 0.423463 8.43543e-12 Final line search alpha, max atom move = 1 8.43543e-12 Iterations, force evaluations = 845 1690 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.332 | 16.332 | 16.332 | 0.0 | 91.34 Neigh | 0.45159 | 0.45159 | 0.45159 | 0.0 | 2.53 Comm | 0.19555 | 0.19555 | 0.19555 | 0.0 | 1.09 Output | 0.00029731 | 0.00029731 | 0.00029731 | 0.0 | 0.00 Modify | 0.018068 | 0.018068 | 0.018068 | 0.0 | 0.10 Other | | 0.8831 | | | 4.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5889 ave 5889 max 5889 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35810 ave 35810 max 35810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35810 Ave neighs/atom = 308.707 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 : 659164 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 659164 -344.19902 -344.19902 42.034223 -110.98796 52.695039 184.3956 -344.19902 0 659200 -344.19923 -344.19923 -10.718296 -13.099789 -4.8743944 -14.180705 -344.19923 0 659300 -344.19924 -344.19924 0.52611418 -1.277039 2.3652595 0.49012201 -344.19924 0 659400 -344.19925 -344.19925 -0.12148672 0.072916456 -0.72819954 0.29082292 -344.19925 0 659500 -344.19925 -344.19925 -0.24697929 0.25954709 -0.99023643 -0.010248535 -344.19925 0 659600 -344.19925 -344.19925 -0.022105187 0.0831694 -0.06172606 -0.087758902 -344.19925 0 659700 -344.19925 -344.19925 0.042555755 0.044684069 0.070228067 0.01275513 -344.19925 0 659800 -344.19925 -344.19925 0.0017418047 0.0010947476 0.0006173278 0.0035133386 -344.19925 0 659900 -344.19925 -344.19925 4.7082358e-07 6.6402343e-06 2.8127684e-06 -8.040532e-06 -344.19925 0 660000 -344.19925 -344.19925 -3.078296e-08 -5.531762e-08 -1.7466798e-08 -1.9564463e-08 -344.19925 0 660010 -344.19925 -344.19925 -4.3232078e-09 -2.9717295e-10 -3.3577851e-09 -9.3146654e-09 -344.19925 0 Loop time of 17.7272 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 = -344.199020449 -344.199245672 -344.199245672 Force two-norm initial, final = 0.280597 2.74085e-11 Force max component initial, final = 0.226417 1.14371e-11 Final line search alpha, max atom move = 1 1.14371e-11 Iterations, force evaluations = 846 1692 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.147 | 16.147 | 16.147 | 0.0 | 91.08 Neigh | 0.36508 | 0.36508 | 0.36508 | 0.0 | 2.06 Comm | 0.30031 | 0.30031 | 0.30031 | 0.0 | 1.69 Output | 0.00039935 | 0.00039935 | 0.00039935 | 0.0 | 0.00 Modify | 0.022092 | 0.022092 | 0.022092 | 0.0 | 0.12 Other | | 0.8926 | | | 5.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5889 ave 5889 max 5889 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35810 ave 35810 max 35810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35810 Ave neighs/atom = 308.707 Neighbor list builds = 48 Dangerous builds = 26 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 660010 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 660010 -344.19469 -344.19469 5.8523786 -22.320093 11.165375 28.711854 -344.19469 0 660100 -344.1947 -344.1947 0.86343528 2.523489 -0.81815387 0.88497067 -344.1947 0 660200 -344.1947 -344.1947 1.8084523 -0.1851051 1.2513176 4.3591445 -344.1947 0 660300 -344.1947 -344.1947 -0.14722058 -0.96388066 0.19699995 0.32521898 -344.1947 0 660400 -344.1947 -344.1947 -0.021993102 -0.013227658 0.019040317 -0.071791965 -344.1947 0 660500 -344.1947 -344.1947 -0.0072264674 -0.001971399 -0.014710492 -0.0049975114 -344.1947 0 660600 -344.1947 -344.1947 -0.0041278127 -0.010045706 -0.005511507 0.0031737745 -344.1947 0 660700 -344.1947 -344.1947 -0.0034395917 0.0044662732 -0.0072958569 -0.0074891914 -344.1947 0 660707 -344.1947 -344.1947 0.0029274823 0.0058054393 -0.00037877935 0.003355787 -344.1947 0 Loop time of 14.6367 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 = -344.194685836 -344.194704886 -344.194704886 Force two-norm initial, final = 0.0506879 9.43148e-06 Force max component initial, final = 0.0352567 7.12893e-06 Final line search alpha, max atom move = 1 7.12893e-06 Iterations, force evaluations = 697 1394 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.534 | 13.534 | 13.534 | 0.0 | 92.47 Neigh | 0.11409 | 0.11409 | 0.11409 | 0.0 | 0.78 Comm | 0.24374 | 0.24374 | 0.24374 | 0.0 | 1.67 Output | 0.000247 | 0.000247 | 0.000247 | 0.0 | 0.00 Modify | 0.0014694 | 0.0014694 | 0.0014694 | 0.0 | 0.01 Other | | 0.743 | | | 5.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5881 ave 5881 max 5881 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35794 ave 35794 max 35794 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35794 Ave neighs/atom = 308.569 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 : 660707 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 660707 -344.2122 -344.2122 -36.202166 70.521766 -39.582608 -139.54566 -344.2122 0 660800 -344.21231 -344.21231 0.57976141 0.13946751 -2.2515141 3.8513308 -344.21231 0 660900 -344.21231 -344.21231 -0.1814882 -0.42895261 -0.05105879 -0.06445321 -344.21231 0 661000 -344.21231 -344.21231 -0.57065172 -1.4017505 -0.26237026 -0.047834371 -344.21231 0 661100 -344.21231 -344.21231 -0.02467425 0.088641845 0.076127171 -0.23879177 -344.21231 0 661200 -344.21231 -344.21231 0.01772704 0.022406298 0.022448898 0.0083259245 -344.21231 0 661300 -344.21231 -344.21231 0.0020057824 0.00095500933 0.0010362774 0.0040260606 -344.21231 0 661353 -344.21231 -344.21231 -0.0029024372 -0.0052424711 -0.0049145833 0.001449743 -344.21231 0 Loop time of 13.6686 on 1 procs for 646 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -344.212196614 -344.212307933 -344.212307933 Force two-norm initial, final = 0.203469 9.19921e-06 Force max component initial, final = 0.171356 6.43702e-06 Final line search alpha, max atom move = 1 6.43702e-06 Iterations, force evaluations = 646 1292 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.494 | 12.494 | 12.494 | 0.0 | 91.41 Neigh | 0.18514 | 0.18514 | 0.18514 | 0.0 | 1.35 Comm | 0.27012 | 0.27012 | 0.27012 | 0.0 | 1.98 Output | 0.00021172 | 0.00021172 | 0.00021172 | 0.0 | 0.00 Modify | 0.0013604 | 0.0013604 | 0.0013604 | 0.0 | 0.01 Other | | 0.7173 | | | 5.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5881 ave 5881 max 5881 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35786 ave 35786 max 35786 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35786 Ave neighs/atom = 308.5 Neighbor list builds = 26 Dangerous builds = 15 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 661353 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 661353 -344.25104 -344.25104 -62.023817 160.70852 -72.398893 -274.38108 -344.25104 0 661400 -344.25148 -344.25148 6.4964649 20.753331 -16.862082 15.598146 -344.25148 0 661500 -344.2515 -344.2515 -0.55652856 -0.79343738 0.27777726 -1.1539256 -344.2515 0 661600 -344.2515 -344.2515 -0.196116 -0.03207225 -0.78406778 0.22779204 -344.2515 0 661700 -344.2515 -344.2515 -0.3683128 -0.24999495 -0.49883285 -0.35611059 -344.2515 0 661784 -344.2515 -344.2515 -0.043370158 -0.035572596 -0.046312106 -0.048225774 -344.2515 0 Loop time of 9.37477 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 = energy tolerance Energy initial, next-to-last, final = -344.251037313 -344.251503683 -344.251503683 Force two-norm initial, final = 0.412057 0.000106107 Force max component initial, final = 0.336915 5.92193e-05 Final line search alpha, max atom move = 1 5.92193e-05 Iterations, force evaluations = 431 862 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.3312 | 8.3312 | 8.3312 | 0.0 | 88.87 Neigh | 0.41232 | 0.41232 | 0.41232 | 0.0 | 4.40 Comm | 0.13324 | 0.13324 | 0.13324 | 0.0 | 1.42 Output | 0.00014591 | 0.00014591 | 0.00014591 | 0.0 | 0.00 Modify | 0.00092411 | 0.00092411 | 0.00092411 | 0.0 | 0.01 Other | | 0.4969 | | | 5.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5872 ave 5872 max 5872 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35798 ave 35798 max 35798 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35798 Ave neighs/atom = 308.603 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 : 661784 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 661784 -344.3093 -344.3093 -94.345588 238.52412 -110.85164 -410.70924 -344.3093 0 661800 -344.31021 -344.31021 -17.827818 -8.5165218 -27.725385 -17.241547 -344.31021 0 661900 -344.31036 -344.31036 -0.2477954 -1.0344727 0.27950954 0.011576969 -344.31036 0 662000 -344.31036 -344.31036 -0.94581249 -1.0474359 -0.74158653 -1.0484151 -344.31036 0 662100 -344.31036 -344.31036 -0.5784529 -1.3446182 -0.50488403 0.11414353 -344.31036 0 662158 -344.31036 -344.31036 -0.061458633 -0.062111604 -0.054633729 -0.067630567 -344.31036 0 Loop time of 8.18271 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 = energy tolerance Energy initial, next-to-last, final = -344.309302582 -344.310362579 -344.310362579 Force two-norm initial, final = 0.615996 0.000153523 Force max component initial, final = 0.504275 8.3048e-05 Final line search alpha, max atom move = 1 8.3048e-05 Iterations, force evaluations = 374 748 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.151 | 7.151 | 7.151 | 0.0 | 87.39 Neigh | 0.38953 | 0.38953 | 0.38953 | 0.0 | 4.76 Comm | 0.20341 | 0.20341 | 0.20341 | 0.0 | 2.49 Output | 0.016454 | 0.016454 | 0.016454 | 0.0 | 0.20 Modify | 0.00078702 | 0.00078702 | 0.00078702 | 0.0 | 0.01 Other | | 0.4215 | | | 5.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5879 ave 5879 max 5879 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35807 ave 35807 max 35807 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35807 Ave neighs/atom = 308.681 Neighbor list builds = 66 Dangerous builds = 36 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 662158 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 662158 -344.38423 -344.38423 -121.1424 307.57422 -147.42919 -523.57223 -344.38423 0 662200 -344.38587 -344.38587 -11.58602 -45.261817 -6.891949 17.395705 -344.38587 0 662300 -344.38595 -344.38595 1.1428277 2.638229 5.388914 -4.59866 -344.38595 0 662400 -344.38595 -344.38595 -0.9830821 -0.51304689 -1.5397038 -0.89649559 -344.38595 0 662500 -344.38595 -344.38595 0.27630846 0.54541385 -0.040927788 0.32443932 -344.38595 0 662600 -344.38595 -344.38595 0.045955497 -0.17826137 -0.05150916 0.36763702 -344.38595 0 662700 -344.38595 -344.38595 -0.07971368 -0.10807512 -0.086528126 -0.044537793 -344.38595 0 662800 -344.38595 -344.38595 0.059556701 -0.015907484 -0.021971746 0.21654933 -344.38595 0 662900 -344.38595 -344.38595 0.0027354161 -0.0088385905 -0.0037989898 0.020843829 -344.38595 0 663000 -344.38595 -344.38595 0.018425347 0.022176735 0.020236725 0.012862581 -344.38595 0 663100 -344.38595 -344.38595 -0.00016915167 0.00098252651 0.001919285 -0.0034092665 -344.38595 0 663200 -344.38595 -344.38595 -0.0033051135 -0.005172895 -0.0041448886 -0.00059755696 -344.38595 0 663300 -344.38595 -344.38595 4.7268018e-07 4.7655338e-07 4.5952203e-07 4.8196513e-07 -344.38595 0 663311 -344.38595 -344.38595 -3.9495033e-09 -1.2112132e-08 4.3685757e-09 -4.1049534e-09 -344.38595 0 Loop time of 24.2642 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 = -344.384232001 -344.385951924 -344.385951924 Force two-norm initial, final = 0.788981 2.73575e-10 Force max component initial, final = 0.642811 5.42788e-11 Final line search alpha, max atom move = 1 5.42788e-11 Iterations, force evaluations = 1153 2306 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.739 | 21.739 | 21.739 | 0.0 | 89.59 Neigh | 0.43596 | 0.43596 | 0.43596 | 0.0 | 1.80 Comm | 0.54135 | 0.54135 | 0.54135 | 0.0 | 2.23 Output | 0.00045896 | 0.00045896 | 0.00045896 | 0.0 | 0.00 Modify | 0.0024652 | 0.0024652 | 0.0024652 | 0.0 | 0.01 Other | | 1.545 | | | 6.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5878 ave 5878 max 5878 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35812 ave 35812 max 35812 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35812 Ave neighs/atom = 308.724 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 : 663311 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 663311 -344.4716 -344.4716 -135.90199 373.56677 -179.07115 -602.20159 -344.4716 0 663400 -344.47392 -344.47392 -3.9146293 -0.41688979 -9.2927823 -2.0342157 -344.47392 0 663500 -344.47393 -344.47393 2.4882216 1.6054794 0.95303486 4.9061506 -344.47393 0 663600 -344.47393 -344.47393 0.25068686 0.068519675 -0.71902488 1.4025658 -344.47393 0 663700 -344.47393 -344.47393 -0.48503853 -0.48014426 -0.36177852 -0.6131928 -344.47393 0 663800 -344.47393 -344.47393 -0.014516366 -0.041673624 -0.065272537 0.063397063 -344.47393 0 663806 -344.47393 -344.47393 0.045086117 0.058776294 0.047285254 0.029196804 -344.47393 0 Loop time of 10.6573 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 = -344.471596631 -344.473926268 -344.473926268 Force two-norm initial, final = 0.922141 0.000102718 Force max component initial, final = 0.739244 7.21232e-05 Final line search alpha, max atom move = 1 7.21232e-05 Iterations, force evaluations = 495 990 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.5402 | 9.5402 | 9.5402 | 0.0 | 89.52 Neigh | 0.36323 | 0.36323 | 0.36323 | 0.0 | 3.41 Comm | 0.21483 | 0.21483 | 0.21483 | 0.0 | 2.02 Output | 0.00018787 | 0.00018787 | 0.00018787 | 0.0 | 0.00 Modify | 0.0010431 | 0.0010431 | 0.0010431 | 0.0 | 0.01 Other | | 0.5378 | | | 5.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5878 ave 5878 max 5878 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35854 ave 35854 max 35854 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35854 Ave neighs/atom = 309.086 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 : 663806 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 663806 -344.56549 -344.56549 -159.70366 396.78189 -218.47912 -657.41375 -344.56549 0 663900 -344.5682 -344.5682 -31.078445 -24.436423 -32.919295 -35.879618 -344.5682 0 664000 -344.56822 -344.56822 -0.33716738 -0.40123842 -0.0624994 -0.54776433 -344.56822 0 664100 -344.56822 -344.56822 0.46982673 -0.46978617 0.56317579 1.3160906 -344.56822 0 664200 -344.56822 -344.56822 -0.24903345 -0.27024429 -0.55866186 0.081805792 -344.56822 0 664300 -344.56822 -344.56822 0.10628471 -0.14317705 0.44813741 0.013893779 -344.56822 0 664400 -344.56822 -344.56822 -0.016946675 -0.0012093292 -0.005901985 -0.043728712 -344.56822 0 664500 -344.56822 -344.56822 0.0068042151 0.010779367 -0.0034861242 0.013119403 -344.56822 0 664568 -344.56822 -344.56822 0.0022582461 0.0022585388 0.0023115213 0.0022046782 -344.56822 0 Loop time of 16.6778 on 1 procs for 762 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -344.565485496 -344.568224015 -344.568224015 Force two-norm initial, final = 1.00608 4.94565e-06 Force max component initial, final = 0.806887 2.83701e-06 Final line search alpha, max atom move = 1 2.83701e-06 Iterations, force evaluations = 762 1524 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.638 | 14.638 | 14.638 | 0.0 | 87.77 Neigh | 0.8085 | 0.8085 | 0.8085 | 0.0 | 4.85 Comm | 0.40355 | 0.40355 | 0.40355 | 0.0 | 2.42 Output | 0.00026393 | 0.00026393 | 0.00026393 | 0.0 | 0.00 Modify | 0.0016177 | 0.0016177 | 0.0016177 | 0.0 | 0.01 Other | | 0.826 | | | 4.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5878 ave 5878 max 5878 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35854 ave 35854 max 35854 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35854 Ave neighs/atom = 309.086 Neighbor list builds = 125 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 : 664568 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 664568 -344.65797 -344.65797 -159.54289 409.68498 -239.26484 -649.04881 -344.65797 0 664600 -344.66044 -344.66044 51.329128 20.463347 18.305997 115.21804 -344.66044 0 664700 -344.66066 -344.66066 0.062935797 0.49650792 2.1310671 -2.4387676 -344.66066 0 664800 -344.66067 -344.66067 0.027861152 -0.20220436 0.40657376 -0.12078595 -344.66067 0 664900 -344.66067 -344.66067 -0.37512751 -0.37286238 -0.4401126 -0.31240755 -344.66067 0 665000 -344.66067 -344.66067 -0.024443923 0.074031836 0.059976448 -0.20734005 -344.66067 0 665100 -344.66067 -344.66067 0.11401336 0.022423121 0.08505534 0.23456163 -344.66067 0 665200 -344.66067 -344.66067 0.00055887584 -0.0081358982 -0.022773698 0.032586224 -344.66067 0 665300 -344.66067 -344.66067 -0.0037456582 -0.0029432101 -0.0028307209 -0.0054630436 -344.66067 0 665400 -344.66067 -344.66067 -2.3434678e-09 -3.4551267e-08 -4.1084762e-08 6.8605626e-08 -344.66067 0 665500 -344.66067 -344.66067 -1.4491454e-09 1.6225086e-08 1.8345749e-08 -3.8918271e-08 -344.66067 0 665567 -344.66067 -344.66067 1.4631029e-09 4.8774407e-09 7.6977357e-10 -1.2579056e-09 -344.66067 0 Loop time of 21.1762 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 = -344.657967854 -344.660669282 -344.660669282 Force two-norm initial, final = 1.01172 6.60116e-12 Force max component initial, final = 0.796474 5.98241e-12 Final line search alpha, max atom move = 1 5.98241e-12 Iterations, force evaluations = 999 1998 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.155 | 19.155 | 19.155 | 0.0 | 90.45 Neigh | 0.58981 | 0.58981 | 0.58981 | 0.0 | 2.79 Comm | 0.33288 | 0.33288 | 0.33288 | 0.0 | 1.57 Output | 0.00038886 | 0.00038886 | 0.00038886 | 0.0 | 0.00 Modify | 0.0020659 | 0.0020659 | 0.0020659 | 0.0 | 0.01 Other | | 1.096 | | | 5.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5878 ave 5878 max 5878 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35870 ave 35870 max 35870 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35870 Ave neighs/atom = 309.224 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 : 665567 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 665567 -344.73959 -344.73959 -136.20713 407.66603 -256.69122 -559.59619 -344.73959 0 665600 -344.74153 -344.74153 -74.072146 -130.98555 -49.510484 -41.720404 -344.74153 0 665700 -344.7417 -344.7417 2.3180053 -7.1803381 3.0481382 11.086216 -344.7417 0 665800 -344.7417 -344.7417 0.031385795 0.81052865 -0.15361079 -0.56276048 -344.7417 0 665900 -344.7417 -344.7417 0.20306495 0.81535137 0.98424997 -1.1904065 -344.7417 0 666000 -344.7417 -344.7417 0.13739673 0.14508024 0.19276055 0.0743494 -344.7417 0 666100 -344.7417 -344.7417 0.0050240022 -0.020550544 -0.017700639 0.053323189 -344.7417 0 666200 -344.7417 -344.7417 -0.016450193 -0.019220388 -0.017920249 -0.012209941 -344.7417 0 666300 -344.7417 -344.7417 0.00014537562 0.002193934 -0.0015282013 -0.00022960588 -344.7417 0 666385 -344.7417 -344.7417 -2.883565e-06 -3.5267573e-06 -4.4710014e-06 -6.5293649e-07 -344.7417 0 Loop time of 17.4925 on 1 procs for 818 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -344.739590707 -344.741702741 -344.741702741 Force two-norm initial, final = 0.927091 7.07083e-09 Force max component initial, final = 0.686578 5.4858e-09 Final line search alpha, max atom move = 1 5.4858e-09 Iterations, force evaluations = 818 1636 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.879 | 15.879 | 15.879 | 0.0 | 90.78 Neigh | 0.58658 | 0.58658 | 0.58658 | 0.0 | 3.35 Comm | 0.2568 | 0.2568 | 0.2568 | 0.0 | 1.47 Output | 0.00029159 | 0.00029159 | 0.00029159 | 0.0 | 0.00 Modify | 0.042353 | 0.042353 | 0.042353 | 0.0 | 0.24 Other | | 0.7275 | | | 4.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5878 ave 5878 max 5878 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35886 ave 35886 max 35886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35886 Ave neighs/atom = 309.362 Neighbor list builds = 93 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 : 666385 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 666385 -344.79941 -344.79941 -91.85888 365.40208 -243.40773 -397.57099 -344.79941 0 666400 -344.80036 -344.80036 76.841843 22.037222 139.65492 68.833388 -344.80036 0 666500 -344.80055 -344.80055 1.949188 2.5493545 1.291069 2.0071406 -344.80055 0 666600 -344.80056 -344.80056 1.8542313 1.2699261 -1.2692723 5.5620402 -344.80056 0 666700 -344.80056 -344.80056 0.065863352 0.15218458 -0.12219079 0.16759627 -344.80056 0 666800 -344.80056 -344.80056 0.032707482 -0.0052091991 -0.0088790082 0.11221065 -344.80056 0 666900 -344.80056 -344.80056 -0.046295303 -0.047493236 -0.039024287 -0.052368386 -344.80056 0 667000 -344.80056 -344.80056 0.00065411197 0.0013175464 0.001251923 -0.0006071335 -344.80056 0 667100 -344.80056 -344.80056 -0.00015998935 6.3408542e-06 -0.00032536653 -0.00016094238 -344.80056 0 667195 -344.80056 -344.80056 -1.0637662e-07 -7.1163914e-08 -2.2056336e-07 -2.7402596e-08 -344.80056 0 Loop time of 17.2458 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 = -344.799406085 -344.800556466 -344.800556466 Force two-norm initial, final = 0.740777 2.8701e-10 Force max component initial, final = 0.487712 2.70597e-10 Final line search alpha, max atom move = 1 2.70597e-10 Iterations, force evaluations = 810 1620 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.511 | 15.511 | 15.511 | 0.0 | 89.94 Neigh | 0.57072 | 0.57072 | 0.57072 | 0.0 | 3.31 Comm | 0.37795 | 0.37795 | 0.37795 | 0.0 | 2.19 Output | 0.00029206 | 0.00029206 | 0.00029206 | 0.0 | 0.00 Modify | 0.01808 | 0.01808 | 0.01808 | 0.0 | 0.10 Other | | 0.7679 | | | 4.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5878 ave 5878 max 5878 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35878 ave 35878 max 35878 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35878 Ave neighs/atom = 309.293 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 : 667195 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 667195 -344.82673 -344.82673 -39.581402 285.62966 -225.71527 -178.6586 -344.82673 0 667200 -344.82693 -344.82693 -72.113514 -65.007422 -213.95547 62.622347 -344.82693 0 667300 -344.82704 -344.82704 -5.5812757 -6.3216343 -10.658039 0.23584606 -344.82704 0 667400 -344.82704 -344.82704 -0.51098616 -0.68940039 0.52864335 -1.3722014 -344.82704 0 667500 -344.82704 -344.82704 1.4230059 1.7956858 1.5349718 0.93836021 -344.82704 0 667600 -344.82704 -344.82704 0.050371664 -0.022366752 0.099547535 0.073934209 -344.82704 0 667700 -344.82704 -344.82704 0.031139293 0.014521393 0.048136634 0.030759853 -344.82704 0 667800 -344.82704 -344.82704 0.037539352 0.015781838 0.091049852 0.0057863652 -344.82704 0 667900 -344.82704 -344.82704 -0.0022266117 -0.0022489719 0.0020835704 -0.0065144337 -344.82704 0 668000 -344.82704 -344.82704 -0.0016987139 0.024631887 -0.017079611 -0.012648418 -344.82704 0 668024 -344.82704 -344.82704 0.031407187 0.088363567 -0.017792572 0.023650567 -344.82704 0 Loop time of 17.5856 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 = -344.826730144 -344.827044122 -344.827044122 Force two-norm initial, final = 0.502388 0.000118774 Force max component initial, final = 0.350355 0.000108359 Final line search alpha, max atom move = 1 0.000108359 Iterations, force evaluations = 829 1658 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.972 | 15.972 | 15.972 | 0.0 | 90.82 Neigh | 0.42124 | 0.42124 | 0.42124 | 0.0 | 2.40 Comm | 0.3661 | 0.3661 | 0.3661 | 0.0 | 2.08 Output | 0.00031805 | 0.00031805 | 0.00031805 | 0.0 | 0.00 Modify | 0.0018067 | 0.0018067 | 0.0018067 | 0.0 | 0.01 Other | | 0.824 | | | 4.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5878 ave 5878 max 5878 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35858 ave 35858 max 35858 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35858 Ave neighs/atom = 309.121 Neighbor list builds = 66 Dangerous builds = 36 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 668024 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 668024 -344.81413 -344.81413 22.094524 181.15783 -207.82288 92.948621 -344.81413 0 668100 -344.81425 -344.81425 1.9175302 -3.0414003 2.8759934 5.9179974 -344.81425 0 668200 -344.81425 -344.81425 0.57728643 0.35173238 0.99606139 0.38406553 -344.81425 0 668300 -344.81425 -344.81425 -0.10106417 -0.15360299 0.10258502 -0.25217452 -344.81425 0 668400 -344.81425 -344.81425 -0.10613536 -0.1243011 -0.031970977 -0.16213399 -344.81425 0 668500 -344.81425 -344.81425 -0.036218328 -0.015160686 -0.035114957 -0.058379342 -344.81425 0 668600 -344.81425 -344.81425 -0.028148599 -0.035451057 -0.0030513798 -0.04594336 -344.81425 0 668700 -344.81425 -344.81425 -0.006713192 -0.0031286947 -0.0098884394 -0.0071224418 -344.81425 0 668800 -344.81425 -344.81425 -2.1308272e-09 4.536493e-06 3.3581957e-06 -7.9010812e-06 -344.81425 0 668900 -344.81425 -344.81425 2.6272323e-07 2.6870476e-07 2.472068e-07 2.7225814e-07 -344.81425 0 668959 -344.81425 -344.81425 -1.9461868e-08 1.231626e-08 5.2880043e-08 -1.2358191e-07 -344.81425 0 Loop time of 19.5457 on 1 procs for 935 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -344.814126835 -344.814251376 -344.814251376 Force two-norm initial, final = 0.359344 1.66546e-10 Force max component initial, final = 0.254906 1.51577e-10 Final line search alpha, max atom move = 1 1.51577e-10 Iterations, force evaluations = 935 1870 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.989 | 17.989 | 17.989 | 0.0 | 92.04 Neigh | 0.14881 | 0.14881 | 0.14881 | 0.0 | 0.76 Comm | 0.42675 | 0.42675 | 0.42675 | 0.0 | 2.18 Output | 0.00032902 | 0.00032902 | 0.00032902 | 0.0 | 0.00 Modify | 0.0019276 | 0.0019276 | 0.0019276 | 0.0 | 0.01 Other | | 0.9787 | | | 5.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5880 ave 5880 max 5880 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35858 ave 35858 max 35858 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35858 Ave neighs/atom = 309.121 Neighbor list builds = 30 Dangerous builds = 15 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 668959 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 668959 -344.7591 -344.7591 90.592378 62.96201 -163.75114 372.56626 -344.7591 0 669000 -344.75997 -344.75997 32.043437 49.589935 -24.031204 70.571582 -344.75997 0 669100 -344.76003 -344.76003 2.6451603 3.5421211 4.1146822 0.27867745 -344.76003 0 669200 -344.76003 -344.76003 -0.065824196 0.37124645 -0.89419477 0.32547574 -344.76003 0 669300 -344.76003 -344.76003 0.026790964 -0.082132686 0.011415278 0.1510903 -344.76003 0 669397 -344.76003 -344.76003 0.0012784078 -0.0013861112 -0.0071646826 0.012386017 -344.76003 0 Loop time of 9.60517 on 1 procs for 438 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -344.759102861 -344.760029919 -344.760029919 Force two-norm initial, final = 0.523567 3.02299e-05 Force max component initial, final = 0.456983 1.51913e-05 Final line search alpha, max atom move = 1 1.51913e-05 Iterations, force evaluations = 438 876 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.4119 | 8.4119 | 8.4119 | 0.0 | 87.58 Neigh | 0.52934 | 0.52934 | 0.52934 | 0.0 | 5.51 Comm | 0.1352 | 0.1352 | 0.1352 | 0.0 | 1.41 Output | 0.000144 | 0.000144 | 0.000144 | 0.0 | 0.00 Modify | 0.00089478 | 0.00089478 | 0.00089478 | 0.0 | 0.01 Other | | 0.5277 | | | 5.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5881 ave 5881 max 5881 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35850 ave 35850 max 35850 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35850 Ave neighs/atom = 309.052 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 : 669397 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 669397 -344.66495 -344.66495 158.00517 -54.179939 -130.41586 658.61131 -344.66495 0 669400 -344.66577 -344.66577 109.18516 -337.03365 -249.21822 913.80735 -344.66577 0 669500 -344.6676 -344.6676 -0.82568612 0.20119628 -2.646119 -0.03213569 -344.6676 0 669600 -344.66761 -344.66761 -1.1420633 -1.4004676 -0.67431571 -1.3514067 -344.66761 0 669700 -344.66761 -344.66761 -0.39888604 -0.20935459 -0.29572889 -0.69157465 -344.66761 0 669800 -344.66761 -344.66761 0.25286202 0.85330934 -0.46576374 0.37104045 -344.66761 0 669900 -344.66761 -344.66761 -0.1161556 -0.14559299 0.080912497 -0.28378632 -344.66761 0 670000 -344.66761 -344.66761 -0.073870098 -0.092137236 0.015372684 -0.14484574 -344.66761 0 670100 -344.66761 -344.66761 0.01458628 -0.017288059 0.10181873 -0.04077183 -344.66761 0 670200 -344.66761 -344.66761 2.016427e-05 0.00054461227 -8.8958586e-05 -0.00039516088 -344.66761 0 670300 -344.66761 -344.66761 -1.7117698e-07 6.6131071e-07 1.7529966e-06 -2.9278383e-06 -344.66761 0 670366 -344.66761 -344.66761 4.1549261e-08 9.4554596e-08 1.2951287e-08 1.7141901e-08 -344.66761 0 Loop time of 20.5048 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 = -344.664948798 -344.667606122 -344.667606122 Force two-norm initial, final = 0.859148 1.23109e-10 Force max component initial, final = 0.807917 1.16019e-10 Final line search alpha, max atom move = 1 1.16019e-10 Iterations, force evaluations = 969 1938 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.824 | 18.824 | 18.824 | 0.0 | 91.80 Neigh | 0.35857 | 0.35857 | 0.35857 | 0.0 | 1.75 Comm | 0.30572 | 0.30572 | 0.30572 | 0.0 | 1.49 Output | 0.00036907 | 0.00036907 | 0.00036907 | 0.0 | 0.00 Modify | 0.0021899 | 0.0021899 | 0.0021899 | 0.0 | 0.01 Other | | 1.014 | | | 4.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5890 ave 5890 max 5890 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35850 ave 35850 max 35850 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35850 Ave neighs/atom = 309.052 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 : 670366 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 670366 -344.54024 -344.54024 211.60518 -164.44784 -90.633645 889.89703 -344.54024 0 670400 -344.54465 -344.54465 -85.475714 -52.804264 -82.476333 -121.14654 -344.54465 0 670500 -344.54495 -344.54495 -18.867299 0.53391261 -29.770421 -27.365388 -344.54495 0 670600 -344.54496 -344.54496 -0.98863631 -1.6710379 -1.2277173 -0.067153678 -344.54496 0 670700 -344.54496 -344.54496 -0.165589 -0.87426226 -0.82975648 1.2072517 -344.54496 0 670800 -344.54496 -344.54496 0.054963863 0.017433718 0.068425318 0.079032553 -344.54496 0 670900 -344.54496 -344.54496 0.035084036 0.064902156 0.030344903 0.010005049 -344.54496 0 671000 -344.54496 -344.54496 0.20913139 0.13837882 0.28734997 0.20166539 -344.54496 0 671051 -344.54496 -344.54496 -0.026900902 -0.019580621 -0.018329693 -0.042792392 -344.54496 0 Loop time of 14.8234 on 1 procs for 685 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -344.540242789 -344.544961309 -344.544961309 Force two-norm initial, final = 1.15978 0.000100579 Force max component initial, final = 1.09181 5.24933e-05 Final line search alpha, max atom move = 1 5.24933e-05 Iterations, force evaluations = 685 1370 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.996 | 12.996 | 12.996 | 0.0 | 87.67 Neigh | 0.76133 | 0.76133 | 0.76133 | 0.0 | 5.14 Comm | 0.36838 | 0.36838 | 0.36838 | 0.0 | 2.49 Output | 0.00025034 | 0.00025034 | 0.00025034 | 0.0 | 0.00 Modify | 0.0014732 | 0.0014732 | 0.0014732 | 0.0 | 0.01 Other | | 0.6963 | | | 4.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5890 ave 5890 max 5890 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35842 ave 35842 max 35842 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35842 Ave neighs/atom = 308.983 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 : 671051 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 671051 -344.39598 -344.39598 248.92927 -248.38259 -54.135556 1049.306 -344.39598 0 671100 -344.40212 -344.40212 42.828781 81.45901 16.972601 30.054732 -344.40212 0 671200 -344.40242 -344.40242 -1.1766461 -0.85123461 -0.43547932 -2.2432244 -344.40242 0 671300 -344.40242 -344.40242 -1.3452771 -0.037594642 -2.7035766 -1.2946602 -344.40242 0 671400 -344.40242 -344.40242 -0.73123924 -0.077943604 -0.76635444 -1.3494197 -344.40242 0 671500 -344.40242 -344.40242 -0.24960235 0.15439895 0.50303364 -1.4062396 -344.40242 0 671600 -344.40242 -344.40242 0.21092191 0.28151842 0.31727731 0.033970004 -344.40242 0 671700 -344.40242 -344.40242 -0.13276864 -0.18997995 -0.10517614 -0.10314984 -344.40242 0 671800 -344.40242 -344.40242 0.00054384321 -0.00017308764 -0.00089721556 0.0027018328 -344.40242 0 671900 -344.40242 -344.40242 4.1478983e-06 -2.7175113e-06 1.0105248e-05 5.0559585e-06 -344.40242 0 672000 -344.40242 -344.40242 -3.7255171e-09 2.0322807e-08 -1.5877273e-08 -1.5622085e-08 -344.40242 0 672019 -344.40242 -344.40242 -1.2777545e-09 -6.00681e-10 -3.7996468e-09 5.6706444e-10 -344.40242 0 Loop time of 20.5292 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 = -344.395984505 -344.402419257 -344.402419257 Force two-norm initial, final = 1.37592 8.17166e-12 Force max component initial, final = 1.28768 4.66393e-12 Final line search alpha, max atom move = 1 4.66393e-12 Iterations, force evaluations = 968 1936 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.627 | 18.627 | 18.627 | 0.0 | 90.74 Neigh | 0.65217 | 0.65217 | 0.65217 | 0.0 | 3.18 Comm | 0.38078 | 0.38078 | 0.38078 | 0.0 | 1.85 Output | 0.00037599 | 0.00037599 | 0.00037599 | 0.0 | 0.00 Modify | 0.0020697 | 0.0020697 | 0.0020697 | 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: 5890 ave 5890 max 5890 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35822 ave 35822 max 35822 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35822 Ave neighs/atom = 308.81 Neighbor list builds = 96 Dangerous builds = 55 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 672019 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 672019 -344.24343 -344.24343 265.9071 -309.48836 -25.225641 1132.4353 -344.24343 0 672100 -344.25064 -344.25064 -5.6642717 -4.7353044 1.5658716 -13.823382 -344.25064 0 672200 -344.25076 -344.25076 -2.1415877 4.5036055 -4.4248226 -6.503546 -344.25076 0 672300 -344.25076 -344.25076 0.44451919 -0.13952112 0.27355982 1.1995189 -344.25076 0 672400 -344.25076 -344.25076 -0.031977304 0.25705553 -0.048691193 -0.30429625 -344.25076 0 672500 -344.25076 -344.25076 -0.070208202 0.03258424 -0.0064779834 -0.23673086 -344.25076 0 672600 -344.25076 -344.25076 -0.048711382 -0.042768381 0.050391258 -0.15375702 -344.25076 0 672700 -344.25076 -344.25076 0.058075906 0.044696029 0.020003514 0.10952817 -344.25076 0 672753 -344.25076 -344.25076 0.0031475052 0.0038925112 0.0015313308 0.0040186736 -344.25076 0 Loop time of 15.884 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 = -344.243425366 -344.250758528 -344.250758528 Force two-norm initial, final = 1.49537 7.7398e-06 Force max component initial, final = 1.39008 4.93216e-06 Final line search alpha, max atom move = 1 4.93216e-06 Iterations, force evaluations = 734 1468 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.839 | 13.839 | 13.839 | 0.0 | 87.12 Neigh | 0.70463 | 0.70463 | 0.70463 | 0.0 | 4.44 Comm | 0.33066 | 0.33066 | 0.33066 | 0.0 | 2.08 Output | 0.00026917 | 0.00026917 | 0.00026917 | 0.0 | 0.00 Modify | 0.0015733 | 0.0015733 | 0.0015733 | 0.0 | 0.01 Other | | 1.008 | | | 6.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5890 ave 5890 max 5890 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35830 ave 35830 max 35830 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35830 Ave neighs/atom = 308.879 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 : 672753 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 672753 -344.19972 -344.19972 73.61529 4.5106641 -126.13477 342.46997 -344.19972 0 672800 -344.20044 -344.20044 15.623788 18.279513 11.268491 17.32336 -344.20044 0 672900 -344.20047 -344.20047 -1.3076544 -1.6530978 -1.5004779 -0.7693876 -344.20047 0 673000 -344.20047 -344.20047 0.094165023 -0.17672611 0.056272305 0.40294887 -344.20047 0 673100 -344.20047 -344.20047 0.19342798 0.26744771 0.3568632 -0.044026973 -344.20047 0 673165 -344.20047 -344.20047 -0.003534471 -0.0011346863 -0.0067626605 -0.0027060662 -344.20047 0 Loop time of 9.25523 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 = -344.199723932 -344.200467992 -344.200467992 Force two-norm initial, final = 0.465975 2.15405e-05 Force max component initial, final = 0.420518 8.3051e-06 Final line search alpha, max atom move = 1 8.3051e-06 Iterations, force evaluations = 412 824 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.8833 | 7.8833 | 7.8833 | 0.0 | 85.18 Neigh | 0.67254 | 0.67254 | 0.67254 | 0.0 | 7.27 Comm | 0.28624 | 0.28624 | 0.28624 | 0.0 | 3.09 Output | 0.00014901 | 0.00014901 | 0.00014901 | 0.0 | 0.00 Modify | 0.00086594 | 0.00086594 | 0.00086594 | 0.0 | 0.01 Other | | 0.4121 | | | 4.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5890 ave 5890 max 5890 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35807 ave 35807 max 35807 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35807 Ave neighs/atom = 308.681 Neighbor list builds = 107 Dangerous builds = 65 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 673165 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 673165 -344.03555 -344.03555 275.60463 -338.63782 -32.860204 1198.3119 -344.03555 0 673200 -344.04278 -344.04278 26.679654 24.459584 24.498818 31.080561 -344.04278 0 673300 -344.04343 -344.04343 -0.56783397 -1.9084653 -6.8400259 7.0449893 -344.04343 0 673400 -344.04346 -344.04346 1.3276702 2.1838522 0.050201536 1.748957 -344.04346 0 673500 -344.04346 -344.04346 3.4303871 4.9681031 2.0419188 3.2811394 -344.04346 0 673600 -344.04346 -344.04346 -0.29081236 -0.20671817 -0.22741269 -0.43830621 -344.04346 0 673700 -344.04346 -344.04346 -0.076265631 -0.1177211 -0.046503256 -0.064572535 -344.04346 0 673800 -344.04346 -344.04346 0.028151449 -0.036798704 0.093992296 0.027260756 -344.04346 0 673900 -344.04346 -344.04346 -0.0076798129 -0.027180121 -0.022682966 0.026823648 -344.04346 0 674000 -344.04346 -344.04346 -0.00011452684 -0.0010127589 4.6575769e-05 0.00062260266 -344.04346 0 674044 -344.04346 -344.04346 0.00010547734 0.0001066426 0.00014027774 6.9511665e-05 -344.04346 0 Loop time of 19.0071 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 = -344.03555459 -344.043459762 -344.043459762 Force two-norm initial, final = 1.5851 3.31307e-07 Force max component initial, final = 1.47154 1.72307e-07 Final line search alpha, max atom move = 1 1.72307e-07 Iterations, force evaluations = 879 1758 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.864 | 16.864 | 16.864 | 0.0 | 88.72 Neigh | 0.73771 | 0.73771 | 0.73771 | 0.0 | 3.88 Comm | 0.41764 | 0.41764 | 0.41764 | 0.0 | 2.20 Output | 0.00032616 | 0.00032616 | 0.00032616 | 0.0 | 0.00 Modify | 0.001827 | 0.001827 | 0.001827 | 0.0 | 0.01 Other | | 0.986 | | | 5.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5890 ave 5890 max 5890 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35811 ave 35811 max 35811 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35811 Ave neighs/atom = 308.716 Neighbor list builds = 109 Dangerous builds = 71 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 674044 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 674044 -343.88975 -343.88975 263.66481 -333.69648 -12.670675 1137.3616 -343.88975 0 674100 -343.89648 -343.89648 -7.0452033 55.752376 -32.145106 -44.74288 -343.89648 0 674200 -343.89666 -343.89666 -0.94302005 3.4505195 2.0670533 -8.346633 -343.89666 0 674300 -343.89667 -343.89667 0.0022914393 0.071776775 0.1663243 -0.23122676 -343.89667 0 674400 -343.89667 -343.89667 -0.14457242 0.20492152 -0.56161382 -0.077024965 -343.89667 0 674500 -343.89667 -343.89667 -0.00037696438 0.00019726502 -0.00015133972 -0.0011768184 -343.89667 0 674552 -343.89667 -343.89667 7.9221808e-05 -0.00017256972 0.0006503338 -0.00024009866 -343.89667 0 Loop time of 11.098 on 1 procs for 508 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.889752518 -343.896674693 -343.896674693 Force two-norm initial, final = 1.50746 1.11168e-06 Force max component initial, final = 1.39716 7.99077e-07 Final line search alpha, max atom move = 1 7.99077e-07 Iterations, force evaluations = 508 1016 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.7776 | 9.7776 | 9.7776 | 0.0 | 88.10 Neigh | 0.58845 | 0.58845 | 0.58845 | 0.0 | 5.30 Comm | 0.26319 | 0.26319 | 0.26319 | 0.0 | 2.37 Output | 0.00017381 | 0.00017381 | 0.00017381 | 0.0 | 0.00 Modify | 0.021537 | 0.021537 | 0.021537 | 0.0 | 0.19 Other | | 0.447 | | | 4.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5889 ave 5889 max 5889 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35819 ave 35819 max 35819 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35819 Ave neighs/atom = 308.784 Neighbor list builds = 94 Dangerous builds = 60 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 674552 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 674552 -343.75972 -343.75972 233.18822 -326.85673 -1.3502113 1027.7716 -343.75972 0 674600 -343.76509 -343.76509 -6.6574525 14.310898 4.8325526 -39.115808 -343.76509 0 674700 -343.76529 -343.76529 -1.3655942 -9.620492 -16.996378 22.520087 -343.76529 0 674800 -343.76529 -343.76529 1.5598135 2.0374897 1.7377209 0.90422999 -343.76529 0 674900 -343.76529 -343.76529 0.50728764 -0.34932323 1.1698433 0.70134281 -343.76529 0 675000 -343.76529 -343.76529 -0.056702086 -0.069259414 -0.062037772 -0.038809072 -343.76529 0 675100 -343.76529 -343.76529 0.0001723475 0.00043977809 0.00029663205 -0.00021936764 -343.76529 0 675200 -343.76529 -343.76529 -2.1355668e-06 6.5921655e-06 -3.1033218e-05 1.8034352e-05 -343.76529 0 675234 -343.76529 -343.76529 8.6491492e-05 9.8249617e-05 0.00010022529 6.0999563e-05 -343.76529 0 Loop time of 14.8411 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 = -343.75972365 -343.765291344 -343.765291344 Force two-norm initial, final = 1.37045 1.88456e-07 Force max component initial, final = 1.26294 1.23185e-07 Final line search alpha, max atom move = 1 1.23185e-07 Iterations, force evaluations = 682 1364 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.204 | 13.204 | 13.204 | 0.0 | 88.97 Neigh | 0.74566 | 0.74566 | 0.74566 | 0.0 | 5.02 Comm | 0.26755 | 0.26755 | 0.26755 | 0.0 | 1.80 Output | 0.00025487 | 0.00025487 | 0.00025487 | 0.0 | 0.00 Modify | 0.001483 | 0.001483 | 0.001483 | 0.0 | 0.01 Other | | 0.6217 | | | 4.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5880 ave 5880 max 5880 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35796 ave 35796 max 35796 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35796 Ave neighs/atom = 308.586 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 : 675234 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 675234 -343.64906 -343.64906 192.80878 -290.12219 -1.7821598 870.33069 -343.64906 0 675300 -343.65293 -343.65293 -9.2913783 -18.564129 -57.803628 48.493622 -343.65293 0 675400 -343.6531 -343.6531 -1.1821065 -1.1537931 -5.0027128 2.6101864 -343.6531 0 675500 -343.65311 -343.65311 -0.60634481 0.69626982 -0.95719702 -1.5581072 -343.65311 0 675600 -343.65311 -343.65311 -0.67682365 -1.0300836 -1.0440291 0.043641796 -343.65311 0 675700 -343.65311 -343.65311 -0.052980915 -0.13458585 -0.040801774 0.016444879 -343.65311 0 675800 -343.65311 -343.65311 0.009948834 0.0015712738 0.015137256 0.013137972 -343.65311 0 675900 -343.65311 -343.65311 0.0027542394 -0.0030728872 -0.002426978 0.013762583 -343.65311 0 676000 -343.65311 -343.65311 0.0017339344 0.0020504345 0.0014037479 0.0017476209 -343.65311 0 676100 -343.65311 -343.65311 1.6018895e-07 8.4428081e-07 8.0828263e-07 -1.1719966e-06 -343.65311 0 676200 -343.65311 -343.65311 -4.4771451e-11 4.9722212e-09 -4.2744016e-09 -8.3213393e-10 -343.65311 0 676297 -343.65311 -343.65311 -2.5095807e-09 -5.3481057e-09 5.4610619e-09 -7.6416982e-09 -343.65311 0 Loop time of 23.9119 on 1 procs for 1063 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 = -343.649059908 -343.653107283 -343.653107283 Force two-norm initial, final = 1.16615 1.33694e-11 Force max component initial, final = 1.06979 9.39224e-12 Final line search alpha, max atom move = 1 9.39224e-12 Iterations, force evaluations = 1063 2126 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.833 | 20.833 | 20.833 | 0.0 | 87.12 Neigh | 1.4023 | 1.4023 | 1.4023 | 0.0 | 5.86 Comm | 0.40986 | 0.40986 | 0.40986 | 0.0 | 1.71 Output | 0.00038052 | 0.00038052 | 0.00038052 | 0.0 | 0.00 Modify | 0.0023749 | 0.0023749 | 0.0023749 | 0.0 | 0.01 Other | | 1.264 | | | 5.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5879 ave 5879 max 5879 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35766 ave 35766 max 35766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35766 Ave neighs/atom = 308.328 Neighbor list builds = 204 Dangerous builds = 138 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 676297 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 676297 -343.56007 -343.56007 162.09644 -232.84447 7.1558372 711.97796 -343.56007 0 676300 -343.56065 -343.56065 48.068715 41.779112 -542.52573 644.95276 -343.56065 0 676400 -343.56273 -343.56273 1.0105347 1.2313242 0.03428591 1.7659939 -343.56273 0 676500 -343.56273 -343.56273 0.48976059 0.10090504 -0.24426961 1.6126463 -343.56273 0 676600 -343.56273 -343.56273 -0.28939291 0.23956089 -0.19680793 -0.91093168 -343.56273 0 676700 -343.56273 -343.56273 0.024928457 0.065940386 0.017312068 -0.0084670838 -343.56273 0 676800 -343.56273 -343.56273 -0.0038042468 0.0096209853 -0.0028458628 -0.018187863 -343.56273 0 676829 -343.56273 -343.56273 0.003271372 -0.009137933 0.0078904506 0.011061598 -343.56273 0 Loop time of 12.2582 on 1 procs for 532 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 = -343.560072818 -343.562728829 -343.562728829 Force two-norm initial, final = 0.95174 2.13818e-05 Force max component initial, final = 0.875368 1.35993e-05 Final line search alpha, max atom move = 1 1.35993e-05 Iterations, force evaluations = 532 1064 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.082 | 11.082 | 11.082 | 0.0 | 90.41 Neigh | 0.32884 | 0.32884 | 0.32884 | 0.0 | 2.68 Comm | 0.20537 | 0.20537 | 0.20537 | 0.0 | 1.68 Output | 0.00026464 | 0.00026464 | 0.00026464 | 0.0 | 0.00 Modify | 0.0012162 | 0.0012162 | 0.0012162 | 0.0 | 0.01 Other | | 0.6401 | | | 5.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5886 ave 5886 max 5886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35762 ave 35762 max 35762 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35762 Ave neighs/atom = 308.293 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 : 676829 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 676829 -343.49417 -343.49417 126.243 -169.72765 11.644085 536.81255 -343.49417 0 676900 -343.49563 -343.49563 13.691877 -7.4354385 18.29232 30.218748 -343.49563 0 677000 -343.49566 -343.49566 2.1069964 4.2931652 -0.7121856 2.7400097 -343.49566 0 677100 -343.49566 -343.49566 0.1682318 0.13128044 0.20019504 0.17321991 -343.49566 0 677200 -343.49566 -343.49566 0.0079576523 -0.053019255 0.00012355409 0.076768657 -343.49566 0 677300 -343.49566 -343.49566 0.0082109746 0.0049055529 -0.00063428528 0.020361656 -343.49566 0 677400 -343.49566 -343.49566 -0.0020478702 0.0020182051 -0.0034364579 -0.0047253579 -343.49566 0 677494 -343.49566 -343.49566 2.4409985e-05 0.000133449 -1.2610948e-05 -4.76081e-05 -343.49566 0 Loop time of 15.1629 on 1 procs for 665 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 = -343.494171472 -343.495664939 -343.495664939 Force two-norm initial, final = 0.714972 2.05569e-07 Force max component initial, final = 0.660144 1.64149e-07 Final line search alpha, max atom move = 1 1.64149e-07 Iterations, force evaluations = 665 1330 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.694 | 13.694 | 13.694 | 0.0 | 90.32 Neigh | 0.42703 | 0.42703 | 0.42703 | 0.0 | 2.82 Comm | 0.37102 | 0.37102 | 0.37102 | 0.0 | 2.45 Output | 0.00024438 | 0.00024438 | 0.00024438 | 0.0 | 0.00 Modify | 0.0016305 | 0.0016305 | 0.0016305 | 0.0 | 0.01 Other | | 0.6686 | | | 4.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5886 ave 5886 max 5886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35762 ave 35762 max 35762 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35762 Ave neighs/atom = 308.293 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 : 677494 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 677494 -343.4524 -343.4524 70.926859 -112.09346 -1.4420784 326.31612 -343.4524 0 677500 -343.4528 -343.4528 21.201571 20.48938 26.746245 16.369087 -343.4528 0 677600 -343.45299 -343.45299 1.1889738 -1.7899434 4.2427459 1.1141191 -343.45299 0 677700 -343.45299 -343.45299 -0.054870874 -1.085046 -0.37035309 1.2907865 -343.45299 0 677800 -343.45299 -343.45299 -0.54205084 -1.8917897 -2.1893131 2.4549502 -343.45299 0 677900 -343.45299 -343.45299 -0.2322301 -0.19752613 -0.40623077 -0.092933393 -343.45299 0 678000 -343.45299 -343.45299 -0.061087359 -0.09643388 -0.032205098 -0.054623101 -343.45299 0 678100 -343.45299 -343.45299 -0.042685166 -0.050400286 -0.035204932 -0.042450279 -343.45299 0 Loop time of 14.0389 on 1 procs for 606 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 = -343.452402751 -343.452994293 -343.452994293 Force two-norm initial, final = 0.439192 0.000112026 Force max component initial, final = 0.401354 6.19993e-05 Final line search alpha, max atom move = 1 6.19993e-05 Iterations, force evaluations = 606 1212 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.714 | 12.714 | 12.714 | 0.0 | 90.56 Neigh | 0.33247 | 0.33247 | 0.33247 | 0.0 | 2.37 Comm | 0.29667 | 0.29667 | 0.29667 | 0.0 | 2.11 Output | 0.00024414 | 0.00024414 | 0.00024414 | 0.0 | 0.00 Modify | 0.021809 | 0.021809 | 0.021809 | 0.0 | 0.16 Other | | 0.6736 | | | 4.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5886 ave 5886 max 5886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35758 ave 35758 max 35758 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35758 Ave neighs/atom = 308.259 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 : 678100 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 678100 -343.43523 -343.43523 25.258739 -49.944081 -5.192092 130.91239 -343.43523 0 678200 -343.43534 -343.43534 1.2840082 0.6952714 1.3945617 1.7621916 -343.43534 0 678300 -343.43534 -343.43534 0.19548647 1.8005692 1.4854739 -2.6995837 -343.43534 0 678400 -343.43534 -343.43534 -0.0186713 -0.047094939 -0.037239118 0.028320156 -343.43534 0 678466 -343.43534 -343.43534 0.027525728 0.048031227 -0.093750696 0.12829665 -343.43534 0 Loop time of 8.56715 on 1 procs for 366 steps with 116 atoms 92.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.43523033 -343.43534437 -343.43534437 Force two-norm initial, final = 0.179463 0.000214535 Force max component initial, final = 0.161032 0.000157813 Final line search alpha, max atom move = 1 0.000157813 Iterations, force evaluations = 366 732 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.6979 | 7.6979 | 7.6979 | 0.0 | 89.85 Neigh | 0.22746 | 0.22746 | 0.22746 | 0.0 | 2.66 Comm | 0.12949 | 0.12949 | 0.12949 | 0.0 | 1.51 Output | 0.00011897 | 0.00011897 | 0.00011897 | 0.0 | 0.00 Modify | 0.00079751 | 0.00079751 | 0.00079751 | 0.0 | 0.01 Other | | 0.5114 | | | 5.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5886 ave 5886 max 5886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35762 ave 35762 max 35762 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35762 Ave neighs/atom = 308.293 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 : 678466 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 678466 -343.4428 -343.4428 -9.3164681 26.143308 -0.54360715 -53.549106 -343.4428 0 678500 -343.44283 -343.44283 -0.67290185 -5.4956444 0.64907116 2.8278678 -343.44283 0 678600 -343.44284 -343.44284 1.0355044 3.2607436 1.2480889 -1.4023193 -343.44284 0 678700 -343.44284 -343.44284 0.98243981 0.34231399 1.0844378 1.5205676 -343.44284 0 678800 -343.44284 -343.44284 -0.75579185 -1.390024 -0.44116582 -0.4361857 -343.44284 0 678900 -343.44284 -343.44284 0.001436254 0.0050637163 -9.059657e-05 -0.00066435765 -343.44284 0 679000 -343.44284 -343.44284 0.0018406447 0.0013317799 0.0015861458 0.0026040085 -343.44284 0 679011 -343.44284 -343.44284 -0.0015706643 -0.00044804434 -0.0026599286 -0.0016040201 -343.44284 0 Loop time of 11.803 on 1 procs for 545 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 = -343.442803118 -343.442836994 -343.442836994 Force two-norm initial, final = 0.0778497 4.74448e-06 Force max component initial, final = 0.065872 3.27201e-06 Final line search alpha, max atom move = 1 3.27201e-06 Iterations, force evaluations = 545 1090 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.751 | 10.751 | 10.751 | 0.0 | 91.09 Neigh | 0.16567 | 0.16567 | 0.16567 | 0.0 | 1.40 Comm | 0.17022 | 0.17022 | 0.17022 | 0.0 | 1.44 Output | 0.00022292 | 0.00022292 | 0.00022292 | 0.0 | 0.00 Modify | 0.041896 | 0.041896 | 0.041896 | 0.0 | 0.35 Other | | 0.6739 | | | 5.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5886 ave 5886 max 5886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35754 ave 35754 max 35754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35754 Ave neighs/atom = 308.224 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 : 679011 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 679011 -343.47489 -343.47489 -66.248317 73.723378 -6.3088334 -266.1595 -343.47489 0 679100 -343.47525 -343.47525 -6.3339178 -0.89575421 2.9493187 -21.055318 -343.47525 0 679200 -343.47526 -343.47526 -0.060661764 -0.1889132 -0.15681261 0.16374052 -343.47526 0 679300 -343.47526 -343.47526 0.1848571 0.23853783 0.12511533 0.19091815 -343.47526 0 679400 -343.47526 -343.47526 0.0011593262 -0.0070026241 0.0062532798 0.0042273229 -343.47526 0 679500 -343.47526 -343.47526 -0.00019378697 0.00093944243 0.0022753076 -0.0037961109 -343.47526 0 679600 -343.47526 -343.47526 9.7984009e-06 8.6624854e-06 -6.6488457e-06 2.7381563e-05 -343.47526 0 679700 -343.47526 -343.47526 -2.1443008e-08 -7.2931159e-08 6.5885955e-08 -5.7283819e-08 -343.47526 0 679727 -343.47526 -343.47526 2.9439825e-07 3.581286e-07 2.2740224e-07 2.976639e-07 -343.47526 0 Loop time of 15.2544 on 1 procs for 716 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 = -343.474894673 -343.475257644 -343.475257644 Force two-norm initial, final = 0.350314 8.43953e-10 Force max component initial, final = 0.327404 4.40482e-10 Final line search alpha, max atom move = 1 4.40482e-10 Iterations, force evaluations = 716 1432 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.835 | 13.835 | 13.835 | 0.0 | 90.70 Neigh | 0.4225 | 0.4225 | 0.4225 | 0.0 | 2.77 Comm | 0.31013 | 0.31013 | 0.31013 | 0.0 | 2.03 Output | 0.00025392 | 0.00025392 | 0.00025392 | 0.0 | 0.00 Modify | 0.017811 | 0.017811 | 0.017811 | 0.0 | 0.12 Other | | 0.6684 | | | 4.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5877 ave 5877 max 5877 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35722 ave 35722 max 35722 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35722 Ave neighs/atom = 307.948 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 : 679727 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 679727 -343.53111 -343.53111 -102.17292 138.70171 -7.3907651 -437.82972 -343.53111 0 679800 -343.53213 -343.53213 -22.25244 -17.668418 -29.365713 -19.723187 -343.53213 0 679900 -343.53215 -343.53215 -0.090137267 -2.0764529 1.1012951 0.70474601 -343.53215 0 680000 -343.53215 -343.53215 -0.59642017 -0.82886153 -1.0888944 0.12849543 -343.53215 0 680100 -343.53215 -343.53215 0.040831158 0.02740269 0.040219077 0.054871707 -343.53215 0 680127 -343.53215 -343.53215 -0.023493684 -0.010192744 -0.015003562 -0.045284745 -343.53215 0 Loop time of 8.8382 on 1 procs for 400 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.531107431 -343.532151117 -343.532151117 Force two-norm initial, final = 0.583391 8.09011e-05 Force max component initial, final = 0.538529 5.57017e-05 Final line search alpha, max atom move = 1 5.57017e-05 Iterations, force evaluations = 400 800 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.6715 | 7.6715 | 7.6715 | 0.0 | 86.80 Neigh | 0.64805 | 0.64805 | 0.64805 | 0.0 | 7.33 Comm | 0.10481 | 0.10481 | 0.10481 | 0.0 | 1.19 Output | 0.00014806 | 0.00014806 | 0.00014806 | 0.0 | 0.00 Modify | 0.00083017 | 0.00083017 | 0.00083017 | 0.0 | 0.01 Other | | 0.4129 | | | 4.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5878 ave 5878 max 5878 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35734 ave 35734 max 35734 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35734 Ave neighs/atom = 308.052 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 : 680127 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 680127 -343.61065 -343.61065 -135.59301 207.02372 -6.5618654 -607.24089 -343.61065 0 680200 -343.61263 -343.61263 10.802758 11.160739 17.801068 3.4464653 -343.61263 0 680300 -343.61269 -343.61269 -14.045734 -14.954833 -13.29651 -13.885859 -343.61269 0 680400 -343.61269 -343.61269 0.1656918 -0.0027897056 -0.22939922 0.72926432 -343.61269 0 680500 -343.61269 -343.61269 -0.21206065 -1.0202501 -0.27951743 0.66358557 -343.61269 0 680600 -343.61269 -343.61269 -0.11180721 0.053299656 0.06991102 -0.45863232 -343.61269 0 680700 -343.61269 -343.61269 -0.0056556433 -0.0010670603 0.025658435 -0.041558305 -343.61269 0 680800 -343.61269 -343.61269 0.0054693112 0.010597214 0.0045108387 0.0012998814 -343.61269 0 680900 -343.61269 -343.61269 -0.00019074204 -0.00015365507 -0.00018487326 -0.00023369781 -343.61269 0 681000 -343.61269 -343.61269 1.6469516e-08 5.325686e-09 2.6462144e-08 1.7620717e-08 -343.61269 0 681035 -343.61269 -343.61269 7.4334611e-09 5.0448079e-09 7.3898153e-09 9.8657599e-09 -343.61269 0 Loop time of 20.2419 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 = -343.610647985 -343.612691928 -343.612691928 Force two-norm initial, final = 0.814736 2.59932e-11 Force max component initial, final = 0.7468 1.21338e-11 Final line search alpha, max atom move = 1 1.21338e-11 Iterations, force evaluations = 908 1816 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.437 | 17.437 | 17.437 | 0.0 | 86.14 Neigh | 1.3966 | 1.3966 | 1.3966 | 0.0 | 6.90 Comm | 0.32469 | 0.32469 | 0.32469 | 0.0 | 1.60 Output | 0.00035286 | 0.00035286 | 0.00035286 | 0.0 | 0.00 Modify | 0.02227 | 0.02227 | 0.02227 | 0.0 | 0.11 Other | | 1.061 | | | 5.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5863 ave 5863 max 5863 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35724 ave 35724 max 35724 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35724 Ave neighs/atom = 307.966 Neighbor list builds = 202 Dangerous builds = 123 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 681035 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 681035 -343.71235 -343.71235 -170.09134 256.55088 -1.7394614 -765.08543 -343.71235 0 681100 -343.7156 -343.7156 22.27279 20.372587 10.736499 35.709284 -343.7156 0 681200 -343.71567 -343.71567 0.13382986 0.11669451 0.37040483 -0.085609768 -343.71567 0 681300 -343.71567 -343.71567 1.1000438 2.0305846 0.10804916 1.1614977 -343.71567 0 681400 -343.71567 -343.71567 -0.0032766424 -0.32396538 0.84478828 -0.53065283 -343.71567 0 681500 -343.71567 -343.71567 0.2423036 0.28610101 0.24331378 0.19749602 -343.71567 0 681600 -343.71567 -343.71567 0.046519498 0.038933397 0.045584185 0.055040913 -343.71567 0 681700 -343.71567 -343.71567 0.033503946 -0.0048032564 0.00014982414 0.10516527 -343.71567 0 681747 -343.71567 -343.71567 -0.0017983894 0.010228579 -0.0035477427 -0.012076005 -343.71567 0 Loop time of 15.2893 on 1 procs for 712 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.712348466 -343.715671002 -343.715671002 Force two-norm initial, final = 1.02487 4.60455e-05 Force max component initial, final = 0.940744 1.48496e-05 Final line search alpha, max atom move = 1 1.48496e-05 Iterations, force evaluations = 712 1424 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.906 | 13.906 | 13.906 | 0.0 | 90.95 Neigh | 0.46807 | 0.46807 | 0.46807 | 0.0 | 3.06 Comm | 0.28167 | 0.28167 | 0.28167 | 0.0 | 1.84 Output | 0.00026608 | 0.00026608 | 0.00026608 | 0.0 | 0.00 Modify | 0.0015674 | 0.0015674 | 0.0015674 | 0.0 | 0.01 Other | | 0.632 | | | 4.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5872 ave 5872 max 5872 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35783 ave 35783 max 35783 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35783 Ave neighs/atom = 308.474 Neighbor list builds = 69 Dangerous builds = 39 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 681747 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 681747 -343.83458 -343.83458 -194.40377 301.79996 3.7300994 -888.74136 -343.83458 0 681800 -343.83898 -343.83898 2.635107 29.904816 -1.5990563 -20.400439 -343.83898 0 681900 -343.8392 -343.8392 -11.85269 -11.123826 -24.70568 0.27143628 -343.8392 0 682000 -343.83921 -343.83921 -2.1947674 -5.1231791 -3.2322397 1.7711166 -343.83921 0 682100 -343.83921 -343.83921 0.32641833 -0.17679333 0.55914023 0.5969081 -343.83921 0 682200 -343.83921 -343.83921 0.18094298 0.19464901 0.21099123 0.13718871 -343.83921 0 682300 -343.83921 -343.83921 -0.15831553 -0.19033687 -0.23081892 -0.053790794 -343.83921 0 682400 -343.83921 -343.83921 -0.0059530983 -0.0069509657 -0.0046743965 -0.0062339328 -343.83921 0 682500 -343.83921 -343.83921 -2.7957878e-06 -6.3791446e-05 5.4098356e-05 1.3057266e-06 -343.83921 0 682600 -343.83921 -343.83921 1.3030223e-09 1.0693328e-07 -2.4178452e-07 1.387603e-07 -343.83921 0 682639 -343.83921 -343.83921 6.2278908e-09 -4.735392e-09 1.4005728e-08 9.4133362e-09 -343.83921 0 Loop time of 19.8922 on 1 procs for 892 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 = -343.834576941 -343.839214043 -343.839214043 Force two-norm initial, final = 1.19309 2.93825e-11 Force max component initial, final = 1.09253 1.72137e-11 Final line search alpha, max atom move = 1 1.72137e-11 Iterations, force evaluations = 892 1784 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.254 | 17.254 | 17.254 | 0.0 | 86.74 Neigh | 1.2351 | 1.2351 | 1.2351 | 0.0 | 6.21 Comm | 0.44862 | 0.44862 | 0.44862 | 0.0 | 2.26 Output | 0.00035763 | 0.00035763 | 0.00035763 | 0.0 | 0.00 Modify | 0.0019138 | 0.0019138 | 0.0019138 | 0.0 | 0.01 Other | | 0.9523 | | | 4.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5881 ave 5881 max 5881 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35787 ave 35787 max 35787 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35787 Ave neighs/atom = 308.509 Neighbor list builds = 177 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 : 682639 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 682639 -343.97411 -343.97411 -229.25187 308.21405 10.673629 -1006.6433 -343.97411 0 682700 -343.97989 -343.97989 -48.591954 -107.64277 -17.359459 -20.773636 -343.97989 0 682800 -343.98009 -343.98009 -4.9354957 1.6800175 7.588777 -24.075282 -343.98009 0 682900 -343.9801 -343.9801 -0.86992173 -0.0067733441 -0.51296814 -2.0900237 -343.9801 0 683000 -343.9801 -343.9801 -0.15288679 -0.07025139 -0.0060711287 -0.38233786 -343.9801 0 683100 -343.9801 -343.9801 0.045752046 -0.14648617 0.0047628625 0.27897945 -343.9801 0 683200 -343.9801 -343.9801 -0.1490512 0.078793644 -0.04801565 -0.47793158 -343.9801 0 683300 -343.9801 -343.9801 0.023304655 0.095137057 0.045902168 -0.07112526 -343.9801 0 683400 -343.9801 -343.9801 -0.0084805284 -0.014351937 -0.0090117105 -0.002077938 -343.9801 0 683500 -343.9801 -343.9801 -4.6840796e-06 5.0818894e-05 4.0667366e-05 -0.0001055385 -343.9801 0 683600 -343.9801 -343.9801 -4.978358e-08 -2.4256152e-07 3.5477096e-07 -2.6156019e-07 -343.9801 0 683700 -343.9801 -343.9801 -2.1315326e-09 2.4035639e-09 -8.9306937e-09 1.3253189e-10 -343.9801 0 683718 -343.9801 -343.9801 3.8155179e-09 2.6581171e-08 1.3749372e-08 -2.888399e-08 -343.9801 0 Loop time of 23.2594 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 = -343.974108893 -343.980100387 -343.980100387 Force two-norm initial, final = 1.33862 5.13515e-11 Force max component initial, final = 1.23712 3.55012e-11 Final line search alpha, max atom move = 1 3.55012e-11 Iterations, force evaluations = 1079 2158 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.697 | 20.697 | 20.697 | 0.0 | 88.99 Neigh | 1.0054 | 1.0054 | 1.0054 | 0.0 | 4.32 Comm | 0.43656 | 0.43656 | 0.43656 | 0.0 | 1.88 Output | 0.00039673 | 0.00039673 | 0.00039673 | 0.0 | 0.00 Modify | 0.0023191 | 0.0023191 | 0.0023191 | 0.0 | 0.01 Other | | 1.117 | | | 4.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5881 ave 5881 max 5881 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35822 ave 35822 max 35822 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35822 Ave neighs/atom = 308.81 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 : 683718 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 683718 -344.12654 -344.12654 -244.91856 318.07774 27.519635 -1080.3531 -344.12654 0 683800 -344.13345 -344.13345 19.503065 17.778337 22.547338 18.183521 -344.13345 0 683900 -344.13358 -344.13358 -3.9005254 -4.2267781 -7.8554114 0.38061326 -344.13358 0 684000 -344.13358 -344.13358 -3.2507556 -7.3034334 -3.6854644 1.2366312 -344.13358 0 684100 -344.13358 -344.13358 -4.8620949 -6.941787 -5.7094047 -1.935093 -344.13358 0 684200 -344.13358 -344.13358 -0.026078395 -0.02714843 -0.069225836 0.018139082 -344.13358 0 684300 -344.13358 -344.13358 -0.065464648 -0.071965975 -0.092933522 -0.031494446 -344.13358 0 684400 -344.13358 -344.13358 -0.044894469 -0.048327077 -0.002365176 -0.083991153 -344.13358 0 684500 -344.13358 -344.13358 0.017018071 0.028839929 0.0049049126 0.017309372 -344.13358 0 684585 -344.13358 -344.13358 -0.00025123139 -0.00022120714 -0.00015759543 -0.00037489161 -344.13358 0 Loop time of 18.9397 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 = -344.126535912 -344.133583529 -344.133583529 Force two-norm initial, final = 1.43281 5.78516e-07 Force max component initial, final = 1.3273 4.60651e-07 Final line search alpha, max atom move = 1 4.60651e-07 Iterations, force evaluations = 867 1734 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.521 | 16.521 | 16.521 | 0.0 | 87.23 Neigh | 0.97673 | 0.97673 | 0.97673 | 0.0 | 5.16 Comm | 0.4656 | 0.4656 | 0.4656 | 0.0 | 2.46 Output | 0.00028014 | 0.00028014 | 0.00028014 | 0.0 | 0.00 Modify | 0.022234 | 0.022234 | 0.022234 | 0.0 | 0.12 Other | | 0.9543 | | | 5.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5881 ave 5881 max 5881 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35822 ave 35822 max 35822 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35822 Ave neighs/atom = 308.81 Neighbor list builds = 160 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 : 684585 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 684585 -344.28557 -344.28557 -253.98104 295.167 39.275223 -1096.3853 -344.28557 0 684600 -344.29169 -344.29169 -15.396122 8.4560034 -5.9306167 -48.713753 -344.29169 0 684700 -344.29302 -344.29302 -32.035542 -37.494668 -23.911275 -34.700684 -344.29302 0 684800 -344.29307 -344.29307 -0.35811889 -0.25192136 -0.39411268 -0.42832263 -344.29307 0 684900 -344.29308 -344.29308 -0.42554642 0.24319452 -0.0063636419 -1.5134701 -344.29308 0 685000 -344.29308 -344.29308 0.063796813 0.029135082 0.083068956 0.079186402 -344.29308 0 685100 -344.29308 -344.29308 0.0027459972 0.026060009 -0.02775711 0.0099350927 -344.29308 0 685200 -344.29308 -344.29308 0.0088992818 0.014804341 -0.043488162 0.055381666 -344.29308 0 685300 -344.29308 -344.29308 -0.0052972836 0.0099692697 0.0083273079 -0.034188428 -344.29308 0 685400 -344.29308 -344.29308 -1.0335388e-06 -1.051299e-06 -1.0465639e-06 -1.0027535e-06 -344.29308 0 685412 -344.29308 -344.29308 -9.4236405e-07 3.1954792e-06 1.6176929e-06 -7.6402642e-06 -344.29308 0 Loop time of 17.9542 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 = -344.285571451 -344.293077563 -344.293077563 Force two-norm initial, final = 1.44683 1.34238e-08 Force max component initial, final = 1.34657 9.38519e-09 Final line search alpha, max atom move = 1 9.38519e-09 Iterations, force evaluations = 827 1654 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.678 | 15.678 | 15.678 | 0.0 | 87.32 Neigh | 0.94162 | 0.94162 | 0.94162 | 0.0 | 5.24 Comm | 0.35475 | 0.35475 | 0.35475 | 0.0 | 1.98 Output | 0.0003469 | 0.0003469 | 0.0003469 | 0.0 | 0.00 Modify | 0.0017545 | 0.0017545 | 0.0017545 | 0.0 | 0.01 Other | | 0.9774 | | | 5.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5873 ave 5873 max 5873 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35850 ave 35850 max 35850 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35850 Ave neighs/atom = 309.052 Neighbor list builds = 142 Dangerous builds = 81 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 685412 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 685412 -344.44276 -344.44276 -253.6581 250.49713 63.993391 -1075.4648 -344.44276 0 685500 -344.44991 -344.44991 -38.971499 -89.179005 31.912378 -59.64787 -344.44991 0 685600 -344.45005 -344.45005 -0.82062059 -2.4768443 0.41045849 -0.39547594 -344.45005 0 685700 -344.45005 -344.45005 -1.9524 -3.0863448 -3.0202407 0.24938562 -344.45005 0 685800 -344.45005 -344.45005 -0.14912109 -0.42326061 -0.29952011 0.27541746 -344.45005 0 685900 -344.45005 -344.45005 -0.00094652223 -0.0067798939 0.00016031489 0.0037800123 -344.45005 0 686000 -344.45005 -344.45005 -0.001027922 -0.002355275 -0.00033036161 -0.00039812941 -344.45005 0 686100 -344.45005 -344.45005 -1.9192959e-06 2.1190081e-06 -5.4701898e-06 -2.406706e-06 -344.45005 0 686185 -344.45005 -344.45005 8.4629947e-08 2.8115613e-08 1.3214106e-07 9.3633174e-08 -344.45005 0 Loop time of 16.7223 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 = -344.442760989 -344.45005331 -344.45005331 Force two-norm initial, final = 1.40897 2.14375e-10 Force max component initial, final = 1.32045 1.622e-10 Final line search alpha, max atom move = 1 1.622e-10 Iterations, force evaluations = 773 1546 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.672 | 14.672 | 14.672 | 0.0 | 87.74 Neigh | 0.81488 | 0.81488 | 0.81488 | 0.0 | 4.87 Comm | 0.29367 | 0.29367 | 0.29367 | 0.0 | 1.76 Output | 0.00024199 | 0.00024199 | 0.00024199 | 0.0 | 0.00 Modify | 0.022073 | 0.022073 | 0.022073 | 0.0 | 0.13 Other | | 0.9199 | | | 5.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5881 ave 5881 max 5881 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35850 ave 35850 max 35850 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35850 Ave neighs/atom = 309.052 Neighbor list builds = 120 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 : 686185 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 686185 -344.58818 -344.58818 -235.89398 174.76686 97.645482 -980.09429 -344.58818 0 686200 -344.59337 -344.59337 89.522658 255.28497 41.046452 -27.763444 -344.59337 0 686300 -344.59437 -344.59437 -1.7609182 -4.9458676 -6.2920565 5.9551696 -344.59437 0 686400 -344.59438 -344.59438 0.92970301 -1.5405582 1.0167365 3.3129308 -344.59438 0 686500 -344.59438 -344.59438 -1.0265943 0.1529873 0.31046928 -3.5432396 -344.59438 0 686600 -344.59438 -344.59438 -0.48107287 -0.18650873 0.24950977 -1.5062196 -344.59438 0 686700 -344.59438 -344.59438 0.031284132 -0.031538132 0.057270492 0.068120035 -344.59438 0 686800 -344.59438 -344.59438 -0.05610894 -0.11430429 0.026910957 -0.080933486 -344.59438 0 686900 -344.59438 -344.59438 -0.00040570882 -0.00050715416 0.0032519121 -0.0039618844 -344.59438 0 687000 -344.59438 -344.59438 -3.1675384e-06 -2.5992729e-06 -3.2221927e-06 -3.6811496e-06 -344.59438 0 687002 -344.59438 -344.59438 -1.2603922e-06 -1.2227281e-05 -1.2577178e-05 2.1023282e-05 -344.59438 0 Loop time of 17.6202 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 = -344.588182717 -344.59437849 -344.59437849 Force two-norm initial, final = 1.27537 3.37273e-08 Force max component initial, final = 1.20298 2.58089e-08 Final line search alpha, max atom move = 1 2.58089e-08 Iterations, force evaluations = 817 1634 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.825 | 15.825 | 15.825 | 0.0 | 89.81 Neigh | 0.63501 | 0.63501 | 0.63501 | 0.0 | 3.60 Comm | 0.31861 | 0.31861 | 0.31861 | 0.0 | 1.81 Output | 0.00032091 | 0.00032091 | 0.00032091 | 0.0 | 0.00 Modify | 0.022108 | 0.022108 | 0.022108 | 0.0 | 0.13 Other | | 0.8192 | | | 4.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5880 ave 5880 max 5880 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35878 ave 35878 max 35878 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35878 Ave neighs/atom = 309.293 Neighbor list builds = 93 Dangerous builds = 53 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 687002 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 687002 -344.71103 -344.71103 -198.31233 82.168084 137.74392 -814.849 -344.71103 0 687100 -344.7152 -344.7152 22.318448 12.736216 -5.4815315 59.700659 -344.7152 0 687200 -344.71535 -344.71535 5.1106271 12.321193 11.983839 -8.9731514 -344.71535 0 687300 -344.71537 -344.71537 -0.87415241 0.79198228 -0.17048313 -3.2439564 -344.71537 0 687400 -344.71537 -344.71537 -0.9321137 -1.7306675 -0.98805499 -0.077618568 -344.71537 0 687500 -344.71537 -344.71537 0.11604999 -0.59990442 0.29693131 0.65112308 -344.71537 0 687600 -344.71537 -344.71537 -0.67064427 -0.23422163 -0.72157021 -1.056141 -344.71537 0 687700 -344.71537 -344.71537 -0.044195879 -0.071387416 -0.093046447 0.031846225 -344.71537 0 687800 -344.71537 -344.71537 -0.0010185099 -0.0031682813 0.002159253 -0.0020465013 -344.71537 0 687900 -344.71537 -344.71537 -1.4706175e-06 -9.0122066e-06 1.7940004e-05 -1.3339649e-05 -344.71537 0 688000 -344.71537 -344.71537 8.465946e-09 3.4081932e-07 -3.903219e-07 7.4900417e-08 -344.71537 0 688100 -344.71537 -344.71537 -1.1511438e-08 9.919584e-08 -6.6260499e-08 -6.7469654e-08 -344.71537 0 688172 -344.71537 -344.71537 -7.127073e-09 -2.3987813e-10 -1.027364e-08 -1.0867701e-08 -344.71537 0 Loop time of 26.6678 on 1 procs for 1170 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -344.711025048 -344.715370073 -344.715370073 Force two-norm initial, final = 1.05951 2.15478e-11 Force max component initial, final = 0.999879 1.33376e-11 Final line search alpha, max atom move = 1 1.33376e-11 Iterations, force evaluations = 1170 2340 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.246 | 22.246 | 22.246 | 0.0 | 83.42 Neigh | 2.2284 | 2.2284 | 2.2284 | 0.0 | 8.36 Comm | 0.60857 | 0.60857 | 0.60857 | 0.0 | 2.28 Output | 0.0004158 | 0.0004158 | 0.0004158 | 0.0 | 0.00 Modify | 0.0025554 | 0.0025554 | 0.0025554 | 0.0 | 0.01 Other | | 1.581 | | | 5.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5879 ave 5879 max 5879 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35886 ave 35886 max 35886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35886 Ave neighs/atom = 309.362 Neighbor list builds = 335 Dangerous builds = 250 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 688172 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 688172 -344.80087 -344.80087 -143.74241 -18.336525 181.54854 -594.43926 -344.80087 0 688200 -344.80292 -344.80292 98.329353 -1.0378467 194.9925 101.03341 -344.80292 0 688300 -344.80319 -344.80319 -0.86538327 -2.2575464 -1.4896571 1.1510536 -344.80319 0 688400 -344.80319 -344.80319 0.12104914 1.3847606 -0.41743214 -0.60418105 -344.80319 0 688500 -344.80319 -344.80319 -0.77253381 -0.26743895 -1.4381363 -0.61202614 -344.80319 0 688600 -344.80319 -344.80319 0.087235193 0.22443925 -0.15412531 0.19139164 -344.80319 0 688700 -344.80319 -344.80319 0.21514326 0.24999266 0.19085396 0.20458315 -344.80319 0 688800 -344.80319 -344.80319 -0.12310823 -0.28417125 -0.10003805 0.014884609 -344.80319 0 688900 -344.80319 -344.80319 -0.042927326 -0.12704259 0.071973199 -0.073712589 -344.80319 0 689000 -344.80319 -344.80319 -0.012188914 0.0083710834 -0.099501392 0.054563567 -344.80319 0 689080 -344.80319 -344.80319 0.022132701 0.012300268 0.040026875 0.014070958 -344.80319 0 Loop time of 19.3785 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 = -344.800867258 -344.803193605 -344.803193605 Force two-norm initial, final = 0.791758 7.15932e-05 Force max component initial, final = 0.729259 4.90927e-05 Final line search alpha, max atom move = 1 4.90927e-05 Iterations, force evaluations = 908 1816 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.509 | 17.509 | 17.509 | 0.0 | 90.35 Neigh | 0.56201 | 0.56201 | 0.56201 | 0.0 | 2.90 Comm | 0.28265 | 0.28265 | 0.28265 | 0.0 | 1.46 Output | 0.00033736 | 0.00033736 | 0.00033736 | 0.0 | 0.00 Modify | 0.0019183 | 0.0019183 | 0.0019183 | 0.0 | 0.01 Other | | 1.023 | | | 5.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5878 ave 5878 max 5878 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35910 ave 35910 max 35910 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35910 Ave neighs/atom = 309.569 Neighbor list builds = 86 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 : 689080 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 689080 -344.85034 -344.85034 -71.696037 -132.40488 230.96299 -313.64623 -344.85034 0 689100 -344.85096 -344.85096 11.919255 -28.408519 39.436286 24.729998 -344.85096 0 689200 -344.85106 -344.85106 -0.30608596 -1.0984584 0.23603017 -0.055829679 -344.85106 0 689300 -344.85106 -344.85106 0.53890015 1.4045212 0.64114939 -0.42897017 -344.85106 0 689400 -344.85106 -344.85106 -0.19994982 -0.18878347 -0.068200595 -0.3428654 -344.85106 0 689500 -344.85106 -344.85106 -0.00026084476 -0.044158292 -0.0086522031 0.052027961 -344.85106 0 689600 -344.85106 -344.85106 0.0014540001 7.6687445e-05 0.0019415408 0.0023437722 -344.85106 0 689700 -344.85106 -344.85106 -0.00046079219 -0.0004165235 -0.0005098529 -0.00045600016 -344.85106 0 689800 -344.85106 -344.85106 2.4868643e-07 4.0918604e-06 4.0529348e-06 -7.398736e-06 -344.85106 0 689812 -344.85106 -344.85106 3.7460515e-06 -1.2647308e-06 -2.2746686e-06 1.4777554e-05 -344.85106 0 Loop time of 15.498 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 = -344.850335258 -344.851057641 -344.851057641 Force two-norm initial, final = 0.518244 3.93793e-08 Force max component initial, final = 0.384722 1.81277e-08 Final line search alpha, max atom move = 1 1.81277e-08 Iterations, force evaluations = 732 1464 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.062 | 14.062 | 14.062 | 0.0 | 90.74 Neigh | 0.36584 | 0.36584 | 0.36584 | 0.0 | 2.36 Comm | 0.39988 | 0.39988 | 0.39988 | 0.0 | 2.58 Output | 0.00031304 | 0.00031304 | 0.00031304 | 0.0 | 0.00 Modify | 0.0015671 | 0.0015671 | 0.0015671 | 0.0 | 0.01 Other | | 0.6679 | | | 4.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5886 ave 5886 max 5886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35934 ave 35934 max 35934 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35934 Ave neighs/atom = 309.776 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 : 689812 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 689812 -344.85747 -344.85747 -11.584398 -260.05288 267.96373 -42.664045 -344.85747 0 689900 -344.85758 -344.85758 2.3529171 2.2338839 2.8660343 1.9588332 -344.85758 0 690000 -344.85758 -344.85758 0.28283803 -0.76498622 -0.85831139 2.4718117 -344.85758 0 690100 -344.85758 -344.85758 0.61010985 0.62340353 0.62059826 0.58632777 -344.85758 0 690200 -344.85758 -344.85758 -0.099669859 -0.079510405 -0.094475762 -0.12502341 -344.85758 0 690300 -344.85758 -344.85758 0.0078398296 0.0067509994 0.0095257454 0.007242744 -344.85758 0 690400 -344.85758 -344.85758 -0.0027216811 -0.015295252 -0.0080826088 0.015212818 -344.85758 0 690500 -344.85758 -344.85758 -0.00020986141 0.00016414156 -0.00046342789 -0.00033029791 -344.85758 0 690536 -344.85758 -344.85758 6.2256028e-05 6.9389778e-05 5.4299704e-05 6.3078601e-05 -344.85758 0 Loop time of 15.1538 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 = -344.857472831 -344.857583154 -344.857583154 Force two-norm initial, final = 0.462039 6.8374e-07 Force max component initial, final = 0.328663 1.67268e-07 Final line search alpha, max atom move = 1 1.67268e-07 Iterations, force evaluations = 724 1448 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.981 | 13.981 | 13.981 | 0.0 | 92.26 Neigh | 0.1484 | 0.1484 | 0.1484 | 0.0 | 0.98 Comm | 0.26284 | 0.26284 | 0.26284 | 0.0 | 1.73 Output | 0.00028753 | 0.00028753 | 0.00028753 | 0.0 | 0.00 Modify | 0.021954 | 0.021954 | 0.021954 | 0.0 | 0.14 Other | | 0.7396 | | | 4.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5886 ave 5886 max 5886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35930 ave 35930 max 35930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35930 Ave neighs/atom = 309.741 Neighbor list builds = 26 Dangerous builds = 16 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 690536 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 690536 -344.82635 -344.82635 54.143886 -351.96634 290.11629 224.2817 -344.82635 0 690600 -344.82677 -344.82677 9.3342996 16.160514 -9.9210283 21.763413 -344.82677 0 690700 -344.82679 -344.82679 0.1677238 0.85022798 1.2132823 -1.5603389 -344.82679 0 690800 -344.82679 -344.82679 -1.2572147 -1.752073 -1.2095488 -0.81002214 -344.82679 0 690900 -344.82679 -344.82679 0.44993336 0.30497551 0.54815928 0.49666528 -344.82679 0 691000 -344.82679 -344.82679 0.079797642 0.04180721 0.26776222 -0.070176504 -344.82679 0 691100 -344.82679 -344.82679 -0.03224606 -0.093218165 -0.028692564 0.025172548 -344.82679 0 691200 -344.82679 -344.82679 5.258199e-06 -1.2500004e-05 4.6036987e-05 -1.7762386e-05 -344.82679 0 691232 -344.82679 -344.82679 1.6540888e-05 1.3296384e-05 1.7752109e-05 1.8574172e-05 -344.82679 0 Loop time of 14.7861 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 = -344.82635174 -344.826788669 -344.826788669 Force two-norm initial, final = 0.628753 5.05978e-08 Force max component initial, final = 0.431688 2.27801e-08 Final line search alpha, max atom move = 1 2.27801e-08 Iterations, force evaluations = 696 1392 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.266 | 13.266 | 13.266 | 0.0 | 89.72 Neigh | 0.41342 | 0.41342 | 0.41342 | 0.0 | 2.80 Comm | 0.35731 | 0.35731 | 0.35731 | 0.0 | 2.42 Output | 0.00025177 | 0.00025177 | 0.00025177 | 0.0 | 0.00 Modify | 0.017816 | 0.017816 | 0.017816 | 0.0 | 0.12 Other | | 0.7312 | | | 4.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5886 ave 5886 max 5886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35942 ave 35942 max 35942 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35942 Ave neighs/atom = 309.845 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 : 691232 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 691232 -344.76565 -344.76565 94.835156 -426.67463 294.70747 416.47262 -344.76565 0 691300 -344.76684 -344.76684 13.67869 18.735378 20.81113 1.4895615 -344.76684 0 691400 -344.76688 -344.76688 -7.3277828 -8.3991226 -10.307197 -3.2770284 -344.76688 0 691500 -344.76688 -344.76688 -0.14179606 0.21203871 0.28457174 -0.92199863 -344.76688 0 691600 -344.76688 -344.76688 -0.35141097 -0.45160577 -0.48012184 -0.12250531 -344.76688 0 691700 -344.76688 -344.76688 -0.0095034702 -0.003651824 -0.010480164 -0.014378422 -344.76688 0 691800 -344.76688 -344.76688 -0.00014149005 7.8535968e-05 -0.00051041338 7.4072551e-06 -344.76688 0 691900 -344.76688 -344.76688 -1.5418628e-05 -1.9958419e-05 -2.306511e-05 -3.232354e-06 -344.76688 0 692000 -344.76688 -344.76688 -2.9651468e-07 -4.5511255e-07 -3.2929465e-07 -1.0513684e-07 -344.76688 0 692009 -344.76688 -344.76688 1.123601e-08 7.4102563e-08 -8.7531496e-08 4.7136963e-08 -344.76688 0 Loop time of 17.334 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 = -344.765648618 -344.766878829 -344.766878829 Force two-norm initial, final = 0.829733 3.14688e-10 Force max component initial, final = 0.523347 1.07351e-10 Final line search alpha, max atom move = 1 1.07351e-10 Iterations, force evaluations = 777 1554 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.673 | 14.673 | 14.673 | 0.0 | 84.65 Neigh | 1.3245 | 1.3245 | 1.3245 | 0.0 | 7.64 Comm | 0.37237 | 0.37237 | 0.37237 | 0.0 | 2.15 Output | 0.00033283 | 0.00033283 | 0.00033283 | 0.0 | 0.00 Modify | 0.0016711 | 0.0016711 | 0.0016711 | 0.0 | 0.01 Other | | 0.9622 | | | 5.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5886 ave 5886 max 5886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35942 ave 35942 max 35942 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35942 Ave neighs/atom = 309.845 Neighbor list builds = 184 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 : 692009 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 692009 -344.68622 -344.68622 131.95846 -444.79654 288.47809 552.19382 -344.68622 0 692100 -344.68822 -344.68822 7.5687795 21.328375 -20.71407 22.092033 -344.68822 0 692200 -344.68823 -344.68823 -2.1200712 -1.2549517 -2.9706031 -2.1346586 -344.68823 0 692300 -344.68823 -344.68823 -1.9213434 -2.49625 -1.1430604 -2.12472 -344.68823 0 692400 -344.68823 -344.68823 0.56489917 0.37673332 0.71963628 0.59832792 -344.68823 0 692500 -344.68823 -344.68823 -0.070513831 -0.14111975 -0.13470859 0.064286851 -344.68823 0 692600 -344.68823 -344.68823 -0.10499509 -0.023670787 -0.15583214 -0.13548233 -344.68823 0 692700 -344.68823 -344.68823 0.011035781 -0.065786768 0.20140234 -0.10250823 -344.68823 0 692800 -344.68823 -344.68823 -0.0090854302 -0.014398386 -0.010511248 -0.0023466568 -344.68823 0 692802 -344.68823 -344.68823 -5.4826799e-05 0.027398975 -0.039558157 0.011994702 -344.68823 0 Loop time of 16.9117 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 = -344.686216258 -344.688232496 -344.688232496 Force two-norm initial, final = 0.959937 6.12463e-05 Force max component initial, final = 0.677372 4.85224e-05 Final line search alpha, max atom move = 1 4.85224e-05 Iterations, force evaluations = 793 1586 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.233 | 15.233 | 15.233 | 0.0 | 90.07 Neigh | 0.51069 | 0.51069 | 0.51069 | 0.0 | 3.02 Comm | 0.38935 | 0.38935 | 0.38935 | 0.0 | 2.30 Output | 0.0003047 | 0.0003047 | 0.0003047 | 0.0 | 0.00 Modify | 0.0017233 | 0.0017233 | 0.0017233 | 0.0 | 0.01 Other | | 0.7767 | | | 4.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5886 ave 5886 max 5886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35922 ave 35922 max 35922 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35922 Ave neighs/atom = 309.672 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 : 692802 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 692802 -344.59887 -344.59887 141.0793 -447.52928 268.59523 602.17195 -344.59887 0 692900 -344.6012 -344.6012 -13.676545 -1.1438035 -19.679622 -20.206209 -344.6012 0 693000 -344.60124 -344.60124 -0.55378993 -0.86029501 -0.91259009 0.11151531 -344.60124 0 693100 -344.60125 -344.60125 -0.92204344 -0.82366458 -1.5273356 -0.41513013 -344.60125 0 693200 -344.60125 -344.60125 0.029809859 0.26033414 0.03130014 -0.2022047 -344.60125 0 693300 -344.60125 -344.60125 6.1734953e-05 -0.00038080662 0.00063581079 -6.9799311e-05 -344.60125 0 693400 -344.60125 -344.60125 1.1991022e-05 -0.00013249374 0.00018732038 -1.8853575e-05 -344.60125 0 693500 -344.60125 -344.60125 8.9250386e-07 -1.3909749e-07 2.0653868e-06 7.5122231e-07 -344.60125 0 693600 -344.60125 -344.60125 -2.6638486e-09 -1.3457778e-10 -2.8778343e-10 -7.5691846e-09 -344.60125 0 693700 -344.60125 -344.60125 7.4054021e-09 3.6425829e-08 1.6143926e-08 -3.0353548e-08 -344.60125 0 693702 -344.60125 -344.60125 2.4854088e-09 3.2491363e-09 1.2630512e-09 2.9440388e-09 -344.60125 0 Loop time of 19.3054 on 1 procs for 900 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -344.598869712 -344.601245819 -344.601245819 Force two-norm initial, final = 1.00216 9.92401e-12 Force max component initial, final = 0.738781 3.98804e-12 Final line search alpha, max atom move = 1 3.98804e-12 Iterations, force evaluations = 900 1800 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.197 | 17.197 | 17.197 | 0.0 | 89.08 Neigh | 0.67511 | 0.67511 | 0.67511 | 0.0 | 3.50 Comm | 0.36074 | 0.36074 | 0.36074 | 0.0 | 1.87 Output | 0.00032878 | 0.00032878 | 0.00032878 | 0.0 | 0.00 Modify | 0.0019317 | 0.0019317 | 0.0019317 | 0.0 | 0.01 Other | | 1.071 | | | 5.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5878 ave 5878 max 5878 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35906 ave 35906 max 35906 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35906 Ave neighs/atom = 309.534 Neighbor list builds = 100 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 : 693702 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 693702 -344.51293 -344.51293 149.08112 -412.06755 243.11764 616.19329 -344.51293 0 693800 -344.51523 -344.51523 7.4314146 1.8143346 9.8984005 10.581509 -344.51523 0 693900 -344.51528 -344.51528 -2.8249485 0.81015862 -3.2967267 -5.9882775 -344.51528 0 694000 -344.51528 -344.51528 0.20078837 0.43265373 0.25770743 -0.087996045 -344.51528 0 694100 -344.51528 -344.51528 0.13338089 0.053865904 -0.022866186 0.36914296 -344.51528 0 694200 -344.51528 -344.51528 -0.13345228 -0.14710041 -0.29561712 0.042360704 -344.51528 0 694300 -344.51528 -344.51528 -0.067957513 -0.058745366 -0.0383616 -0.10676557 -344.51528 0 694335 -344.51528 -344.51528 0.0020628835 0.010781291 0.02041863 -0.02501127 -344.51528 0 Loop time of 13.8602 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 = -344.51293266 -344.51527947 -344.51527947 Force two-norm initial, final = 0.981939 5.18194e-05 Force max component initial, final = 0.756098 3.06867e-05 Final line search alpha, max atom move = 1 3.06867e-05 Iterations, force evaluations = 633 1266 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.124 | 12.124 | 12.124 | 0.0 | 87.48 Neigh | 0.89307 | 0.89307 | 0.89307 | 0.0 | 6.44 Comm | 0.24338 | 0.24338 | 0.24338 | 0.0 | 1.76 Output | 0.00023723 | 0.00023723 | 0.00023723 | 0.0 | 0.00 Modify | 0.0013101 | 0.0013101 | 0.0013101 | 0.0 | 0.01 Other | | 0.5978 | | | 4.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5896 ave 5896 max 5896 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35882 ave 35882 max 35882 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35882 Ave neighs/atom = 309.328 Neighbor list builds = 104 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 : 694335 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 694335 -344.43599 -344.43599 139.15048 -355.22714 205.24582 567.43275 -344.43599 0 694400 -344.43785 -344.43785 40.256169 -13.152952 93.702903 40.218556 -344.43785 0 694500 -344.43791 -344.43791 -10.753415 -10.959909 -18.396911 -2.9034246 -344.43791 0 694600 -344.43791 -344.43791 0.90310527 1.1563437 0.429113 1.1238591 -344.43791 0 694700 -344.43791 -344.43791 0.021307098 -0.3568213 0.066508252 0.35423434 -344.43791 0 694800 -344.43791 -344.43791 -0.055366213 -0.050908183 -0.028689071 -0.086501384 -344.43791 0 694900 -344.43791 -344.43791 0.06124672 0.059424471 0.047821937 0.076493752 -344.43791 0 695000 -344.43791 -344.43791 -0.064502741 -0.069501703 -0.086583297 -0.037423225 -344.43791 0 695100 -344.43791 -344.43791 -0.0010184502 0.00085833767 0.00068192933 -0.0045956175 -344.43791 0 695200 -344.43791 -344.43791 -3.1043225e-07 8.2366769e-07 -1.1637292e-06 -5.912352e-07 -344.43791 0 695300 -344.43791 -344.43791 -2.815685e-09 4.4452378e-09 -2.1068127e-09 -1.078548e-08 -344.43791 0 695368 -344.43791 -344.43791 -8.9645221e-10 -5.2000092e-10 -8.7211722e-10 -1.2972385e-09 -344.43791 0 Loop time of 21.8883 on 1 procs for 1033 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -344.435994226 -344.437913467 -344.437913467 Force two-norm initial, final = 0.881845 6.66201e-12 Force max component initial, final = 0.69638 1.59188e-12 Final line search alpha, max atom move = 1 1.59188e-12 Iterations, force evaluations = 1033 2066 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.96 | 19.96 | 19.96 | 0.0 | 91.19 Neigh | 0.55321 | 0.55321 | 0.55321 | 0.0 | 2.53 Comm | 0.29407 | 0.29407 | 0.29407 | 0.0 | 1.34 Output | 0.00038242 | 0.00038242 | 0.00038242 | 0.0 | 0.00 Modify | 0.022569 | 0.022569 | 0.022569 | 0.0 | 0.10 Other | | 1.058 | | | 4.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5889 ave 5889 max 5889 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35822 ave 35822 max 35822 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35822 Ave neighs/atom = 308.81 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 : 695368 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 695368 -344.37305 -344.37305 115.87461 -279.39269 156.49981 470.5167 -344.37305 0 695400 -344.37426 -344.37426 -74.51316 -133.28945 -3.1633671 -87.086665 -344.37426 0 695500 -344.37436 -344.37436 -0.12932949 3.2414943 -2.8349769 -0.79450592 -344.37436 0 695600 -344.37436 -344.37436 1.6568838 1.5415347 1.7101192 1.7189975 -344.37436 0 695700 -344.37436 -344.37436 -0.075417124 -0.38403702 -0.39596394 0.55374958 -344.37436 0 695800 -344.37436 -344.37436 0.0050729667 0.11632153 0.056308848 -0.15741148 -344.37436 0 695900 -344.37436 -344.37436 -0.0016668587 -0.040602853 -0.010649284 0.046251561 -344.37436 0 696000 -344.37436 -344.37436 -0.012718801 -0.0052426166 -0.015287908 -0.017625878 -344.37436 0 696100 -344.37436 -344.37436 -0.00018749479 0.0055778706 0.0011047843 -0.0072451393 -344.37436 0 696200 -344.37436 -344.37436 1.9037383e-06 1.1481531e-06 1.9574075e-06 2.6056543e-06 -344.37436 0 696266 -344.37436 -344.37436 -9.2065216e-08 -9.4246679e-08 8.0591126e-09 -1.9000808e-07 -344.37436 0 Loop time of 19.0577 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 = -344.373049571 -344.374360347 -344.374360347 Force two-norm initial, final = 0.717255 2.66354e-10 Force max component initial, final = 0.577527 2.33192e-10 Final line search alpha, max atom move = 1 2.33192e-10 Iterations, force evaluations = 898 1796 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.337 | 17.337 | 17.337 | 0.0 | 90.97 Neigh | 0.51859 | 0.51859 | 0.51859 | 0.0 | 2.72 Comm | 0.34253 | 0.34253 | 0.34253 | 0.0 | 1.80 Output | 0.00034976 | 0.00034976 | 0.00034976 | 0.0 | 0.00 Modify | 0.0019009 | 0.0019009 | 0.0019009 | 0.0 | 0.01 Other | | 0.8578 | | | 4.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5889 ave 5889 max 5889 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35838 ave 35838 max 35838 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35838 Ave neighs/atom = 308.948 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 : 696266 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 696266 -344.3277 -344.3277 81.504324 -196.57074 110.10983 330.97389 -344.3277 0 696300 -344.32833 -344.32833 2.6157494 -5.6511887 10.193969 3.3044681 -344.32833 0 696400 -344.32837 -344.32837 4.3707634 4.4130289 6.5629148 2.1363466 -344.32837 0 696500 -344.32837 -344.32837 0.2988403 0.0051533428 -0.56835236 1.4597199 -344.32837 0 696600 -344.32837 -344.32837 0.00095163888 0.3020006 0.35083036 -0.64997605 -344.32837 0 696700 -344.32837 -344.32837 0.16508564 0.044845568 0.19638526 0.25402608 -344.32837 0 696800 -344.32837 -344.32837 -0.01329197 0.012184738 0.0090793579 -0.061140005 -344.32837 0 696900 -344.32837 -344.32837 0.085432936 -0.0010636931 0.063969438 0.19339306 -344.32837 0 697000 -344.32837 -344.32837 0.017166847 0.013394136 0.015129375 0.022977031 -344.32837 0 697100 -344.32837 -344.32837 0.0011356361 0.0029736214 -0.0056175447 0.0060508317 -344.32837 0 697138 -344.32837 -344.32837 0.0033056331 -0.00078388279 0.0050125868 0.0056881952 -344.32837 0 Loop time of 18.4707 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 = -344.327702909 -344.328368092 -344.328368092 Force two-norm initial, final = 0.505263 1.00837e-05 Force max component initial, final = 0.406279 6.98208e-06 Final line search alpha, max atom move = 1 6.98208e-06 Iterations, force evaluations = 872 1744 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.537 | 16.537 | 16.537 | 0.0 | 89.53 Neigh | 0.5268 | 0.5268 | 0.5268 | 0.0 | 2.85 Comm | 0.37329 | 0.37329 | 0.37329 | 0.0 | 2.02 Output | 0.00032139 | 0.00032139 | 0.00032139 | 0.0 | 0.00 Modify | 0.0017731 | 0.0017731 | 0.0017731 | 0.0 | 0.01 Other | | 1.032 | | | 5.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5889 ave 5889 max 5889 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35822 ave 35822 max 35822 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35822 Ave neighs/atom = 308.81 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 : 697138 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 697138 -344.30227 -344.30227 38.264694 -121.00355 59.176268 176.62137 -344.30227 0 697200 -344.30248 -344.30248 -11.863402 -12.573807 -11.011104 -12.005295 -344.30248 0 697300 -344.30248 -344.30248 -0.83919082 -0.43307775 -1.5532382 -0.53125648 -344.30248 0 697400 -344.30248 -344.30248 -0.13701407 0.029761891 -0.049700674 -0.39110342 -344.30248 0 697500 -344.30248 -344.30248 -0.00088674425 -0.18893223 0.16610032 0.020171684 -344.30248 0 697600 -344.30248 -344.30248 0.10621992 0.12847032 0.18375813 0.0064312987 -344.30248 0 697700 -344.30248 -344.30248 -0.023485726 -0.04047706 -0.031616539 0.0016364193 -344.30248 0 697800 -344.30248 -344.30248 -0.01308286 -0.023710031 -0.023843797 0.0083052486 -344.30248 0 697900 -344.30248 -344.30248 0.013873436 0.0092582238 0.062480528 -0.030118445 -344.30248 0 698000 -344.30248 -344.30248 -0.0057915421 -0.0032516995 -0.0055693403 -0.0085535866 -344.30248 0 698100 -344.30248 -344.30248 -0.0021325672 -0.0023818919 -0.0017761688 -0.002239641 -344.30248 0 698200 -344.30248 -344.30248 -0.0017942205 -0.0018101249 -0.0017859144 -0.0017866221 -344.30248 0 698223 -344.30248 -344.30248 1.0411374e-05 -0.00022100183 0.00033089056 -7.8654603e-05 -344.30248 0 Loop time of 22.5588 on 1 procs for 1085 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -344.302270813 -344.302483059 -344.302483059 Force two-norm initial, final = 0.28064 9.01635e-07 Force max component initial, final = 0.216827 4.06218e-07 Final line search alpha, max atom move = 1 4.06218e-07 Iterations, force evaluations = 1085 2170 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.012 | 21.012 | 21.012 | 0.0 | 93.15 Neigh | 0.22838 | 0.22838 | 0.22838 | 0.0 | 1.01 Comm | 0.29305 | 0.29305 | 0.29305 | 0.0 | 1.30 Output | 0.00041986 | 0.00041986 | 0.00041986 | 0.0 | 0.00 Modify | 0.022576 | 0.022576 | 0.022576 | 0.0 | 0.10 Other | | 1.002 | | | 4.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5889 ave 5889 max 5889 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35830 ave 35830 max 35830 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35830 Ave neighs/atom = 308.879 Neighbor list builds = 32 Dangerous builds = 19 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 698223 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 698223 -344.298 -344.298 5.7156562 -20.457042 9.7208448 27.883166 -344.298 0 698300 -344.29801 -344.29801 0.39965301 0.19992307 0.48647378 0.51256218 -344.29801 0 698400 -344.29802 -344.29802 -0.041322103 -0.32820542 0.015915223 0.18832389 -344.29802 0 698500 -344.29802 -344.29802 0.099634826 0.070153825 -0.083745817 0.31249647 -344.29802 0 698600 -344.29802 -344.29802 0.080518634 0.070671018 0.038512643 0.13237224 -344.29802 0 698700 -344.29802 -344.29802 0.0083901735 0.023497899 0.053480078 -0.051807456 -344.29802 0 698800 -344.29802 -344.29802 -0.023134832 -0.0035292349 -0.012515134 -0.053360126 -344.29802 0 698900 -344.29802 -344.29802 -0.0071142751 0.0013233991 -1.388613e-06 -0.022664836 -344.29802 0 699000 -344.29802 -344.29802 -6.5508374e-05 -0.00039053578 0.00029054858 -9.6537923e-05 -344.29802 0 699100 -344.29802 -344.29802 -4.1603232e-09 -1.4557968e-07 1.0737359e-07 2.5725123e-08 -344.29802 0 699170 -344.29802 -344.29802 1.0554557e-07 5.047289e-08 1.9437278e-07 7.179104e-08 -344.29802 0 Loop time of 19.7953 on 1 procs for 947 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -344.297997194 -344.298015253 -344.298015253 Force two-norm initial, final = 0.0480785 2.63153e-10 Force max component initial, final = 0.034232 2.38631e-10 Final line search alpha, max atom move = 1 2.38631e-10 Iterations, force evaluations = 947 1894 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.374 | 18.374 | 18.374 | 0.0 | 92.82 Neigh | 0.14145 | 0.14145 | 0.14145 | 0.0 | 0.71 Comm | 0.30834 | 0.30834 | 0.30834 | 0.0 | 1.56 Output | 0.00032997 | 0.00032997 | 0.00032997 | 0.0 | 0.00 Modify | 0.022377 | 0.022377 | 0.022377 | 0.0 | 0.11 Other | | 0.9487 | | | 4.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5881 ave 5881 max 5881 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35818 ave 35818 max 35818 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35818 Ave neighs/atom = 308.776 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 : 699170 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 699170 -344.31495 -344.31495 -32.888748 72.597151 -37.60417 -133.65923 -344.31495 0 699200 -344.31505 -344.31505 1.3945325 8.5129963 -3.4481071 -0.88129176 -344.31505 0 699300 -344.31506 -344.31506 -0.35418792 1.192535 0.74157642 -2.9966752 -344.31506 0 699400 -344.31506 -344.31506 0.23515098 0.17046692 0.23087596 0.30411006 -344.31506 0 699500 -344.31506 -344.31506 -0.13249252 -0.1021158 -0.056727516 -0.23863425 -344.31506 0 699600 -344.31506 -344.31506 -0.19204483 -0.22312615 -0.15532814 -0.19768021 -344.31506 0 699700 -344.31506 -344.31506 0.0051653747 0.0071664664 0.0041791336 0.0041505241 -344.31506 0 699745 -344.31506 -344.31506 -0.00083613782 0.0047567338 -0.0022438296 -0.0050213177 -344.31506 0 Loop time of 12.2284 on 1 procs for 575 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -344.314954038 -344.315057286 -344.315057286 Force two-norm initial, final = 0.197503 1.13307e-05 Force max component initial, final = 0.164094 6.16481e-06 Final line search alpha, max atom move = 1 6.16481e-06 Iterations, force evaluations = 575 1150 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.078 | 11.078 | 11.078 | 0.0 | 90.59 Neigh | 0.25623 | 0.25623 | 0.25623 | 0.0 | 2.10 Comm | 0.15258 | 0.15258 | 0.15258 | 0.0 | 1.25 Output | 0.00023007 | 0.00023007 | 0.00023007 | 0.0 | 0.00 Modify | 0.042127 | 0.042127 | 0.042127 | 0.0 | 0.34 Other | | 0.6995 | | | 5.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5881 ave 5881 max 5881 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35798 ave 35798 max 35798 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35798 Ave neighs/atom = 308.603 Neighbor list builds = 38 Dangerous builds = 22 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 699745 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 699745 -344.35256 -344.35256 -61.62723 168.31562 -90.077377 -263.11993 -344.35256 0 699800 -344.35299 -344.35299 -8.9749506 -21.630627 -2.091073 -3.2031523 -344.35299 0 699900 -344.353 -344.353 1.1844015 -1.0537003 1.4545046 3.1524002 -344.353 0 700000 -344.353 -344.353 -0.22272866 0.6288968 -1.4081455 0.11106277 -344.353 0 700100 -344.353 -344.353 -0.11934282 -0.1308131 -0.048774431 -0.17844093 -344.353 0 700200 -344.353 -344.353 -0.040853847 -0.061084187 -0.040320712 -0.021156642 -344.353 0 700300 -344.353 -344.353 0.0053910022 -0.0051203657 0.014210996 0.0070823761 -344.353 0 700400 -344.353 -344.353 0.017475454 0.034857657 0.00070803116 0.016860674 -344.353 0 700402 -344.353 -344.353 0.0038291738 0.00064041403 0.0063481943 0.0044989131 -344.353 0 Loop time of 14.3401 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 = -344.352562232 -344.353004611 -344.353004611 Force two-norm initial, final = 0.40998 2.65115e-05 Force max component initial, final = 0.323021 7.79322e-06 Final line search alpha, max atom move = 1 7.79322e-06 Iterations, force evaluations = 657 1314 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.609 | 12.609 | 12.609 | 0.0 | 87.93 Neigh | 0.6305 | 0.6305 | 0.6305 | 0.0 | 4.40 Comm | 0.25173 | 0.25173 | 0.25173 | 0.0 | 1.76 Output | 0.00026894 | 0.00026894 | 0.00026894 | 0.0 | 0.00 Modify | 0.017756 | 0.017756 | 0.017756 | 0.0 | 0.12 Other | | 0.8304 | | | 5.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5872 ave 5872 max 5872 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35810 ave 35810 max 35810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35810 Ave neighs/atom = 308.707 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 : 700402 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 700402 -344.40889 -344.40889 -90.54835 248.18792 -127.99101 -391.84196 -344.40889 0 700500 -344.40985 -344.40985 -3.1832884 -2.5138758 -3.1800263 -3.8559632 -344.40985 0 700600 -344.40986 -344.40986 -0.02412724 1.5325647 -0.77843002 -0.8265164 -344.40986 0 700700 -344.40986 -344.40986 0.26702388 0.58651442 -0.62265764 0.83721485 -344.40986 0 700800 -344.40986 -344.40986 -0.25246467 -0.29741894 -0.11747579 -0.34249929 -344.40986 0 700900 -344.40986 -344.40986 -0.060065136 -0.1077348 -0.09312566 0.020665053 -344.40986 0 701000 -344.40986 -344.40986 0.0076969964 -0.0034638271 -0.057603859 0.084158675 -344.40986 0 701100 -344.40986 -344.40986 -0.0071952551 -0.017001726 -0.0007759819 -0.0038080576 -344.40986 0 701200 -344.40986 -344.40986 -0.0010480928 -0.0075314399 0.0043341021 5.3059383e-05 -344.40986 0 701300 -344.40986 -344.40986 0.00042743976 0.00058595901 -0.0002845906 0.00098095087 -344.40986 0 701400 -344.40986 -344.40986 0.00063481391 0.00087447152 0.00016996814 0.00086000206 -344.40986 0 701500 -344.40986 -344.40986 9.1283475e-08 -1.5034684e-05 1.3515534e-05 1.7930004e-06 -344.40986 0 701600 -344.40986 -344.40986 3.8937659e-08 4.5720405e-08 -5.9673787e-08 1.3076636e-07 -344.40986 0 701677 -344.40986 -344.40986 -1.8702223e-09 -3.5801366e-09 -4.0862217e-10 -1.621908e-09 -344.40986 0 Loop time of 26.7632 on 1 procs for 1275 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -344.408886923 -344.409859707 -344.409859707 Force two-norm initial, final = 0.606743 1.11791e-11 Force max component initial, final = 0.48101 4.3936e-12 Final line search alpha, max atom move = 1 4.3936e-12 Iterations, force evaluations = 1275 2550 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.422 | 24.422 | 24.422 | 0.0 | 91.25 Neigh | 0.38655 | 0.38655 | 0.38655 | 0.0 | 1.44 Comm | 0.48779 | 0.48779 | 0.48779 | 0.0 | 1.82 Output | 0.00048089 | 0.00048089 | 0.00048089 | 0.0 | 0.00 Modify | 0.023171 | 0.023171 | 0.023171 | 0.0 | 0.09 Other | | 1.443 | | | 5.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5879 ave 5879 max 5879 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35819 ave 35819 max 35819 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35819 Ave neighs/atom = 308.784 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 : 701677 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 701677 -344.48077 -344.48077 -109.03773 333.66301 -169.20404 -491.57216 -344.48077 0 701700 -344.48214 -344.48214 -8.1518893 -8.5852991 -118.22304 102.35268 -344.48214 0 701800 -344.48232 -344.48232 -8.4673069 -14.492289 0.035884492 -10.945516 -344.48232 0 701900 -344.48233 -344.48233 -0.4261091 0.69138013 -0.61007716 -1.3596303 -344.48233 0 702000 -344.48233 -344.48233 0.21196254 -0.10373375 0.8619856 -0.12236423 -344.48233 0 702100 -344.48233 -344.48233 0.36120657 0.27927906 0.12195468 0.68238596 -344.48233 0 702200 -344.48233 -344.48233 -0.035359791 -0.010590883 -0.067997461 -0.027491028 -344.48233 0 702258 -344.48233 -344.48233 -0.0085550696 -0.034817275 0.035175906 -0.02602384 -344.48233 0 Loop time of 12.5498 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 = -344.480765752 -344.482332063 -344.482332063 Force two-norm initial, final = 0.77826 8.34626e-05 Force max component initial, final = 0.6034 4.3178e-05 Final line search alpha, max atom move = 1 4.3178e-05 Iterations, force evaluations = 581 1162 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.991 | 10.991 | 10.991 | 0.0 | 87.58 Neigh | 0.62643 | 0.62643 | 0.62643 | 0.0 | 4.99 Comm | 0.37288 | 0.37288 | 0.37288 | 0.0 | 2.97 Output | 0.0002048 | 0.0002048 | 0.0002048 | 0.0 | 0.00 Modify | 0.02162 | 0.02162 | 0.02162 | 0.0 | 0.17 Other | | 0.5375 | | | 4.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5878 ave 5878 max 5878 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35844 ave 35844 max 35844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35844 Ave neighs/atom = 309 Neighbor list builds = 88 Dangerous builds = 51 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 702258 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 702258 -344.56365 -344.56365 -140.89097 370.4551 -210.88093 -582.24708 -344.56365 0 702300 -344.56566 -344.56566 -9.9318439 -1.6943689 -47.624668 19.523505 -344.56566 0 702400 -344.56581 -344.56581 -1.3180018 -5.3413392 1.0084293 0.37890462 -344.56581 0 702500 -344.56582 -344.56582 -0.2777997 -0.68554787 -0.09344666 -0.054404558 -344.56582 0 702600 -344.56582 -344.56582 -0.4616304 -0.85897971 0.76918236 -1.2950938 -344.56582 0 702700 -344.56582 -344.56582 1.7171798 1.5510873 1.8327791 1.7676731 -344.56582 0 702800 -344.56582 -344.56582 0.11028939 0.34894202 0.4870095 -0.50508335 -344.56582 0 702900 -344.56582 -344.56582 -0.029653089 -0.063303322 -0.097287162 0.071631217 -344.56582 0 702933 -344.56582 -344.56582 0.002279531 0.020144111 0.01395157 -0.027257088 -344.56582 0 Loop time of 14.9453 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 = -344.563653491 -344.565818314 -344.565818314 Force two-norm initial, final = 0.90836 5.12936e-05 Force max component initial, final = 0.714617 3.34572e-05 Final line search alpha, max atom move = 1 3.34572e-05 Iterations, force evaluations = 675 1350 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.886 | 12.886 | 12.886 | 0.0 | 86.22 Neigh | 0.90127 | 0.90127 | 0.90127 | 0.0 | 6.03 Comm | 0.3673 | 0.3673 | 0.3673 | 0.0 | 2.46 Output | 0.00030804 | 0.00030804 | 0.00030804 | 0.0 | 0.00 Modify | 0.0014551 | 0.0014551 | 0.0014551 | 0.0 | 0.01 Other | | 0.7891 | | | 5.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5886 ave 5886 max 5886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35886 ave 35886 max 35886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35886 Ave neighs/atom = 309.362 Neighbor list builds = 142 Dangerous builds = 80 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 702933 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 702933 -344.65129 -344.65129 -138.24941 417.28589 -241.35354 -590.68059 -344.65129 0 703000 -344.65355 -344.65355 -15.199608 -19.971874 -51.472664 25.845714 -344.65355 0 703100 -344.65364 -344.65364 -13.549184 -11.448527 -13.534651 -15.664374 -344.65364 0 703200 -344.65364 -344.65364 0.63549345 0.92969477 1.4103636 -0.43357796 -344.65364 0 703300 -344.65364 -344.65364 -0.29682623 -0.031266223 -0.64207337 -0.21713908 -344.65364 0 703400 -344.65364 -344.65364 1.0466556 0.60178599 0.63254374 1.9056371 -344.65364 0 703500 -344.65364 -344.65364 -0.14721487 -0.047851584 0.029855676 -0.42364871 -344.65364 0 703600 -344.65364 -344.65364 0.016844859 0.011022356 0.0071060442 0.032406177 -344.65364 0 703700 -344.65364 -344.65364 -0.00051951212 -0.001715333 0.0004579982 -0.00030120155 -344.65364 0 703800 -344.65364 -344.65364 -5.1920346e-05 0.00011219175 -9.4457959e-05 -0.00017349483 -344.65364 0 703900 -344.65364 -344.65364 -2.0438251e-05 2.2863535e-06 2.9328304e-06 -6.6533937e-05 -344.65364 0 704000 -344.65364 -344.65364 -1.0057106e-05 -1.0569068e-05 -9.7003013e-06 -9.9019492e-06 -344.65364 0 704100 -344.65364 -344.65364 1.0804452e-07 1.4191374e-07 5.387468e-08 1.2834513e-07 -344.65364 0 704198 -344.65364 -344.65364 4.6498971e-09 1.048702e-10 4.7881735e-09 9.0566475e-09 -344.65364 0 Loop time of 27.9875 on 1 procs for 1265 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -344.651287511 -344.653641812 -344.653641812 Force two-norm initial, final = 0.959074 1.28297e-11 Force max component initial, final = 0.724847 1.1115e-11 Final line search alpha, max atom move = 1 1.1115e-11 Iterations, force evaluations = 1265 2530 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.328 | 24.328 | 24.328 | 0.0 | 86.93 Neigh | 1.732 | 1.732 | 1.732 | 0.0 | 6.19 Comm | 0.52244 | 0.52244 | 0.52244 | 0.0 | 1.87 Output | 0.00048923 | 0.00048923 | 0.00048923 | 0.0 | 0.00 Modify | 0.0027308 | 0.0027308 | 0.0027308 | 0.0 | 0.01 Other | | 1.401 | | | 5.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5878 ave 5878 max 5878 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35894 ave 35894 max 35894 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35894 Ave neighs/atom = 309.431 Neighbor list builds = 254 Dangerous builds = 181 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 704198 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 704198 -344.73507 -344.73507 -136.74999 428.28536 -270.91355 -567.62177 -344.73507 0 704200 -344.73533 -344.73533 -81.690022 -152.01578 -79.273545 -13.780742 -344.73533 0 704300 -344.73721 -344.73721 3.2227949 13.240567 -38.633131 35.060948 -344.73721 0 704400 -344.73725 -344.73725 6.0853888 7.2649876 0.34880827 10.642371 -344.73725 0 704500 -344.73725 -344.73725 1.2307254 -0.41076962 0.39204274 3.7109031 -344.73725 0 704600 -344.73725 -344.73725 -0.41929865 0.34281737 -1.0636824 -0.53703087 -344.73725 0 704700 -344.73725 -344.73725 -0.27506316 -0.51507673 -0.30105033 -0.0090624357 -344.73725 0 704800 -344.73725 -344.73725 -0.17136278 0.024986778 -0.26589324 -0.27318186 -344.73725 0 704900 -344.73725 -344.73725 -0.10912635 -0.13601181 -0.090194964 -0.10117228 -344.73725 0 705000 -344.73726 -344.73726 -0.037319556 -0.062379183 -0.050843634 0.0012641485 -344.73726 0 705100 -344.73726 -344.73726 -0.087804464 0.0097556509 -0.15635963 -0.11680941 -344.73726 0 705200 -344.73726 -344.73726 -0.016105424 0.0021235004 -0.03885193 -0.011587841 -344.73726 0 705300 -344.73726 -344.73726 -1.1014367e-05 0.00017405845 2.4523317e-05 -0.00023162487 -344.73726 0 705400 -344.73726 -344.73726 -5.8816338e-07 -8.8089082e-07 -7.688241e-07 -1.147752e-07 -344.73726 0 705472 -344.73726 -344.73726 -8.1900071e-08 -1.0665755e-07 -3.7735235e-08 -1.0130743e-07 -344.73726 0 Loop time of 27.889 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 = -344.735074316 -344.737255026 -344.737255026 Force two-norm initial, final = 0.955062 1.90388e-10 Force max component initial, final = 0.696434 1.30801e-10 Final line search alpha, max atom move = 1 1.30801e-10 Iterations, force evaluations = 1274 2548 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.342 | 24.342 | 24.342 | 0.0 | 87.28 Neigh | 1.6699 | 1.6699 | 1.6699 | 0.0 | 5.99 Comm | 0.47213 | 0.47213 | 0.47213 | 0.0 | 1.69 Output | 0.00046706 | 0.00046706 | 0.00046706 | 0.0 | 0.00 Modify | 0.0026753 | 0.0026753 | 0.0026753 | 0.0 | 0.01 Other | | 1.402 | | | 5.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5878 ave 5878 max 5878 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35898 ave 35898 max 35898 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35898 Ave neighs/atom = 309.466 Neighbor list builds = 240 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 : 705472 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 705472 -344.8049 -344.8049 -108.49676 424.56542 -284.9524 -465.1033 -344.8049 0 705500 -344.80633 -344.80633 6.8230927 5.7365836 -6.3773288 21.110023 -344.80633 0 705600 -344.80645 -344.80645 0.66465656 0.13816636 1.0940654 0.7617379 -344.80645 0 705700 -344.80645 -344.80645 -0.17780485 -0.71939841 1.2322362 -1.0462523 -344.80645 0 705800 -344.80645 -344.80645 0.4093907 0.36676493 -0.056229841 0.91763702 -344.80645 0 705900 -344.80645 -344.80645 0.0065472383 -0.012813984 0.0089378068 0.023517892 -344.80645 0 706000 -344.80645 -344.80645 0.0032419578 0.0010887361 0.0061582829 0.0024788545 -344.80645 0 706030 -344.80645 -344.80645 -0.0064056431 0.021823266 -0.0162697 -0.024770495 -344.80645 0 Loop time of 12.0319 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 = -344.804897658 -344.806448777 -344.806448777 Force two-norm initial, final = 0.864373 4.93611e-05 Force max component initial, final = 0.570565 3.03904e-05 Final line search alpha, max atom move = 1 3.03904e-05 Iterations, force evaluations = 558 1116 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.488 | 10.488 | 10.488 | 0.0 | 87.17 Neigh | 0.55328 | 0.55328 | 0.55328 | 0.0 | 4.60 Comm | 0.24478 | 0.24478 | 0.24478 | 0.0 | 2.03 Output | 0.00020909 | 0.00020909 | 0.00020909 | 0.0 | 0.00 Modify | 0.0011666 | 0.0011666 | 0.0011666 | 0.0 | 0.01 Other | | 0.7448 | | | 6.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5878 ave 5878 max 5878 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35878 ave 35878 max 35878 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35878 Ave neighs/atom = 309.293 Neighbor list builds = 80 Dangerous builds = 49 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 706030 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 706030 -344.85001 -344.85001 -68.325194 375.25987 -281.46441 -298.77105 -344.85001 0 706100 -344.85071 -344.85071 -19.850198 -14.802992 -21.759427 -22.988174 -344.85071 0 706200 -344.85073 -344.85073 1.512426 -2.9550201 5.0588107 2.4334873 -344.85073 0 706300 -344.85073 -344.85073 -0.93062098 -0.65232799 -1.3775555 -0.76197939 -344.85073 0 706400 -344.85073 -344.85073 -0.0072252613 0.001339055 0.030557099 -0.053571938 -344.85073 0 706500 -344.85073 -344.85073 -0.0028753213 -0.011451156 -0.0043173024 0.007142494 -344.85073 0 706600 -344.85073 -344.85073 0.0027727544 0.0044140338 0.0019553965 0.001948833 -344.85073 0 706700 -344.85073 -344.85073 -1.9141247e-06 2.6784287e-05 5.900275e-06 -3.8426936e-05 -344.85073 0 706800 -344.85073 -344.85073 1.7007213e-08 3.9545076e-07 -3.5592015e-07 1.1491026e-08 -344.85073 0 706822 -344.85073 -344.85073 3.2649529e-10 5.3042853e-09 3.6444469e-09 -7.9692463e-09 -344.85073 0 Loop time of 17.1066 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 = -344.850012364 -344.85073057 -344.85073057 Force two-norm initial, final = 0.69097 2.42198e-11 Force max component initial, final = 0.460296 9.77584e-12 Final line search alpha, max atom move = 1 9.77584e-12 Iterations, force evaluations = 792 1584 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.824 | 14.824 | 14.824 | 0.0 | 86.66 Neigh | 0.72867 | 0.72867 | 0.72867 | 0.0 | 4.26 Comm | 0.55476 | 0.55476 | 0.55476 | 0.0 | 3.24 Output | 0.00028992 | 0.00028992 | 0.00028992 | 0.0 | 0.00 Modify | 0.0016656 | 0.0016656 | 0.0016656 | 0.0 | 0.01 Other | | 0.9968 | | | 5.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5878 ave 5878 max 5878 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35882 ave 35882 max 35882 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35882 Ave neighs/atom = 309.328 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 : 706822 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 706822 -344.86034 -344.86034 -18.822089 294.47479 -280.76118 -70.179872 -344.86034 0 706900 -344.86049 -344.86049 2.6811819 2.1814593 -0.9478837 6.80997 -344.86049 0 707000 -344.86049 -344.86049 1.4375624 0.81968837 0.33724031 3.1557586 -344.86049 0 707100 -344.86049 -344.86049 2.3220386 2.5634801 2.3582416 2.044394 -344.86049 0 707200 -344.86049 -344.86049 0.16388424 0.24971451 0.044664631 0.19727357 -344.86049 0 707300 -344.86049 -344.86049 0.043013513 0.065884277 0.024879183 0.038277078 -344.86049 0 707400 -344.86049 -344.86049 0.00027017908 0.004452984 -0.001336204 -0.0023062427 -344.86049 0 707433 -344.86049 -344.86049 0.0061007634 0.0061472728 0.006153828 0.0060011894 -344.86049 0 Loop time of 12.8124 on 1 procs for 611 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -344.860343904 -344.860489591 -344.860489591 Force two-norm initial, final = 0.50774 1.35946e-05 Force max component initial, final = 0.361178 7.5492e-06 Final line search alpha, max atom move = 1 7.5492e-06 Iterations, force evaluations = 611 1222 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.719 | 11.719 | 11.719 | 0.0 | 91.47 Neigh | 0.19148 | 0.19148 | 0.19148 | 0.0 | 1.49 Comm | 0.21979 | 0.21979 | 0.21979 | 0.0 | 1.72 Output | 0.020563 | 0.020563 | 0.020563 | 0.0 | 0.16 Modify | 0.021682 | 0.021682 | 0.021682 | 0.0 | 0.17 Other | | 0.6399 | | | 4.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5878 ave 5878 max 5878 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35862 ave 35862 max 35862 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35862 Ave neighs/atom = 309.155 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 : 707433 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 707433 -344.82951 -344.82951 42.974559 179.28182 -251.39095 201.03281 -344.82951 0 707500 -344.82983 -344.82983 14.780962 13.337777 35.508461 -4.5033504 -344.82983 0 707600 -344.82984 -344.82984 0.20653717 3.411522 -5.6199032 2.8279927 -344.82984 0 707700 -344.82985 -344.82985 -0.084299888 -1.1971463 -0.30397364 1.2482203 -344.82985 0 707800 -344.82985 -344.82985 0.013043404 0.19416696 -0.0016433776 -0.15339337 -344.82985 0 707900 -344.82985 -344.82985 0.0014419371 0.14428 0.0057032723 -0.14565746 -344.82985 0 708000 -344.82985 -344.82985 -0.0024528558 0.023517028 0.00051444321 -0.031390038 -344.82985 0 708100 -344.82985 -344.82985 -0.0015536742 0.002643266 -0.0010605052 -0.0062437832 -344.82985 0 708198 -344.82985 -344.82985 -0.00012144352 -0.00018650507 -8.0199149e-05 -9.7626347e-05 -344.82985 0 Loop time of 16.1142 on 1 procs for 765 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -344.829505177 -344.829845813 -344.829845813 Force two-norm initial, final = 0.4588 2.77892e-07 Force max component initial, final = 0.308329 2.2873e-07 Final line search alpha, max atom move = 1 2.2873e-07 Iterations, force evaluations = 765 1530 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.762 | 14.762 | 14.762 | 0.0 | 91.61 Neigh | 0.38722 | 0.38722 | 0.38722 | 0.0 | 2.40 Comm | 0.26734 | 0.26734 | 0.26734 | 0.0 | 1.66 Output | 0.00027418 | 0.00027418 | 0.00027418 | 0.0 | 0.00 Modify | 0.0016141 | 0.0016141 | 0.0016141 | 0.0 | 0.01 Other | | 0.6953 | | | 4.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5880 ave 5880 max 5880 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35874 ave 35874 max 35874 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35874 Ave neighs/atom = 309.259 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 : 708198 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 708198 -344.75642 -344.75642 122.62425 71.662835 -208.4434 504.65333 -344.75642 0 708200 -344.75655 -344.75655 59.436985 79.854352 128.30262 -29.84602 -344.75655 0 708300 -344.75803 -344.75803 -13.21726 -59.159098 5.9900023 13.517315 -344.75803 0 708400 -344.75805 -344.75805 -2.8977749 -4.29184 -4.6372784 0.23579376 -344.75805 0 708500 -344.75805 -344.75805 -1.9940203 -3.2946463 -0.20885453 -2.4785601 -344.75805 0 708600 -344.75805 -344.75805 -1.0233499 -1.7988093 -1.5266729 0.25543237 -344.75805 0 708700 -344.75805 -344.75805 0.0056010747 0.005100156 -0.0011828726 0.012885941 -344.75805 0 708800 -344.75805 -344.75805 0.00015176926 0.0001881451 0.00011702508 0.00015013759 -344.75805 0 708900 -344.75805 -344.75805 8.2469771e-07 6.3248163e-07 5.8081549e-07 1.260796e-06 -344.75805 0 708927 -344.75805 -344.75805 6.0380752e-07 6.0974816e-07 5.9852531e-07 6.0314907e-07 -344.75805 0 Loop time of 15.7368 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 = -344.756424792 -344.758047389 -344.758047389 Force two-norm initial, final = 0.699495 1.70984e-09 Force max component initial, final = 0.618981 7.47968e-10 Final line search alpha, max atom move = 1 7.47968e-10 Iterations, force evaluations = 729 1458 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.125 | 14.125 | 14.125 | 0.0 | 89.76 Neigh | 0.64489 | 0.64489 | 0.64489 | 0.0 | 4.10 Comm | 0.2032 | 0.2032 | 0.2032 | 0.0 | 1.29 Output | 0.00028682 | 0.00028682 | 0.00028682 | 0.0 | 0.00 Modify | 0.0015693 | 0.0015693 | 0.0015693 | 0.0 | 0.01 Other | | 0.7617 | | | 4.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5881 ave 5881 max 5881 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35866 ave 35866 max 35866 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35866 Ave neighs/atom = 309.19 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 : 708927 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 708927 -344.64604 -344.64604 185.9288 -50.717271 -165.71227 774.21594 -344.64604 0 709000 -344.64963 -344.64963 -6.9534843 10.341634 -38.855229 7.6531427 -344.64963 0 709100 -344.64968 -344.64968 6.635745 8.4225154 7.8039556 3.6807638 -344.64968 0 709200 -344.64968 -344.64968 -0.44552254 -2.7731083 -1.9168753 3.353416 -344.64968 0 709300 -344.64968 -344.64968 0.014870068 0.10091642 0.14335865 -0.19966486 -344.64968 0 709400 -344.64968 -344.64968 -0.00053905748 -0.0013974507 0.00031035836 -0.00053008005 -344.64968 0 709500 -344.64968 -344.64968 -1.3718033e-05 0.00016591624 -0.00016855972 -3.8510619e-05 -344.64968 0 709600 -344.64968 -344.64968 6.0022123e-06 6.9352685e-06 6.0669402e-06 5.0044284e-06 -344.64968 0 709635 -344.64968 -344.64968 4.0335274e-08 8.681813e-08 -6.584781e-08 1.000355e-07 -344.64968 0 Loop time of 15.0583 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 = -344.64604231 -344.649683887 -344.649683887 Force two-norm initial, final = 1.01177 3.17608e-10 Force max component initial, final = 0.949731 1.22695e-10 Final line search alpha, max atom move = 1 1.22695e-10 Iterations, force evaluations = 708 1416 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.599 | 13.599 | 13.599 | 0.0 | 90.31 Neigh | 0.51303 | 0.51303 | 0.51303 | 0.0 | 3.41 Comm | 0.24488 | 0.24488 | 0.24488 | 0.0 | 1.63 Output | 0.00029874 | 0.00029874 | 0.00029874 | 0.0 | 0.00 Modify | 0.0015464 | 0.0015464 | 0.0015464 | 0.0 | 0.01 Other | | 0.6991 | | | 4.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5890 ave 5890 max 5890 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35850 ave 35850 max 35850 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35850 Ave neighs/atom = 309.052 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 : 709635 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 709635 -344.50786 -344.50786 235.79974 -160.89361 -123.1312 991.42402 -344.50786 0 709700 -344.5135 -344.5135 99.991002 289.34388 -33.674638 44.303762 -344.5135 0 709800 -344.51366 -344.51366 -9.6152647 -13.274207 -5.9556059 -9.6159815 -344.51366 0 709900 -344.51366 -344.51366 -1.3944939 -0.7350912 -0.82447256 -2.623918 -344.51366 0 710000 -344.51366 -344.51366 -0.45933146 0.12847324 0.093594062 -1.6000617 -344.51366 0 710100 -344.51366 -344.51366 -0.0043153617 -0.024430019 0.019568177 -0.0080842434 -344.51366 0 710200 -344.51366 -344.51366 -0.0074013665 0.0057177592 0.00017450037 -0.028096359 -344.51366 0 710300 -344.51366 -344.51366 -0.011386049 -0.0062512069 -0.012297289 -0.015609651 -344.51366 0 710400 -344.51366 -344.51366 0.015915646 -0.0026925906 0.044839809 0.005599721 -344.51366 0 710500 -344.51366 -344.51366 1.1464522e-05 1.0188278e-05 9.8589734e-06 1.4346314e-05 -344.51366 0 710600 -344.51366 -344.51366 1.7770444e-09 5.4855579e-09 -2.6107978e-09 2.4563732e-09 -344.51366 0 710690 -344.51366 -344.51366 -1.8686115e-09 2.3200919e-08 -6.8896233e-09 -2.191713e-08 -344.51366 0 Loop time of 22.5085 on 1 procs for 1055 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -344.507860993 -344.513660374 -344.513660374 Force two-norm initial, final = 1.29047 4.06835e-11 Force max component initial, final = 1.21642 2.8478e-11 Final line search alpha, max atom move = 1 2.8478e-11 Iterations, force evaluations = 1055 2110 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.195 | 20.195 | 20.195 | 0.0 | 89.72 Neigh | 0.63219 | 0.63219 | 0.63219 | 0.0 | 2.81 Comm | 0.45993 | 0.45993 | 0.45993 | 0.0 | 2.04 Output | 0.00039387 | 0.00039387 | 0.00039387 | 0.0 | 0.00 Modify | 0.022644 | 0.022644 | 0.022644 | 0.0 | 0.10 Other | | 1.199 | | | 5.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5890 ave 5890 max 5890 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35838 ave 35838 max 35838 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35838 Ave neighs/atom = 308.948 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 : 710690 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 710690 -344.3531 -344.3531 273.13606 -239.64064 -83.641783 1142.6906 -344.3531 0 710700 -344.35889 -344.35889 -52.612086 -21.717152 -97.616043 -38.503062 -344.35889 0 710800 -344.36049 -344.36049 1.5647499 37.681844 -0.83572485 -32.151869 -344.36049 0 710900 -344.36053 -344.36053 0.26562987 0.5082686 3.7428499 -3.4542289 -344.36053 0 711000 -344.36053 -344.36053 0.1326574 3.0623854 1.1208371 -3.7852503 -344.36053 0 711100 -344.36053 -344.36053 0.23117939 0.23650293 0.86903821 -0.41200297 -344.36053 0 711200 -344.36053 -344.36053 -0.28224651 -0.44899607 -0.42075213 0.023008684 -344.36053 0 711300 -344.36053 -344.36053 -0.046536625 -0.091706962 -0.17878058 0.13087766 -344.36053 0 711400 -344.36053 -344.36053 0.19458513 0.11105291 0.27281392 0.19988855 -344.36053 0 711500 -344.36053 -344.36053 -0.00011340802 -0.0005107653 -0.0014576874 0.0016282286 -344.36053 0 711600 -344.36053 -344.36053 2.5750834e-05 1.5249635e-05 -2.3153464e-05 8.5156331e-05 -344.36053 0 711700 -344.36053 -344.36053 8.7502169e-09 1.6591978e-08 -1.2810009e-08 2.2468682e-08 -344.36053 0 711800 -344.36053 -344.36053 -6.6776293e-09 -2.0928181e-09 -1.5352202e-08 -2.5878675e-09 -344.36053 0 711821 -344.36053 -344.36053 7.4107949e-09 -1.2421649e-09 3.733057e-09 1.9741493e-08 -344.36053 0 Loop time of 24.6253 on 1 procs for 1131 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -344.353097743 -344.360529829 -344.360529829 Force two-norm initial, final = 1.49139 2.75295e-11 Force max component initial, final = 1.40236 2.42233e-11 Final line search alpha, max atom move = 1 2.42233e-11 Iterations, force evaluations = 1131 2262 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.421 | 21.421 | 21.421 | 0.0 | 86.99 Neigh | 1.2023 | 1.2023 | 1.2023 | 0.0 | 4.88 Comm | 0.63905 | 0.63905 | 0.63905 | 0.0 | 2.60 Output | 0.00043082 | 0.00043082 | 0.00043082 | 0.0 | 0.00 Modify | 0.0025024 | 0.0025024 | 0.0025024 | 0.0 | 0.01 Other | | 1.36 | | | 5.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5890 ave 5890 max 5890 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35814 ave 35814 max 35814 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35814 Ave neighs/atom = 308.741 Neighbor list builds = 180 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 : 711821 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 711821 -344.19278 -344.19278 281.48883 -303.34058 -51.948248 1199.7553 -344.19278 0 711900 -344.20077 -344.20077 -8.1039089 -47.461042 33.323922 -10.174607 -344.20077 0 712000 -344.20085 -344.20085 0.53018157 6.1597034 -4.618826 0.049667303 -344.20085 0 712100 -344.20085 -344.20085 -1.1651378 -1.5653913 0.35966394 -2.2896862 -344.20085 0 712200 -344.20085 -344.20085 -0.17505011 0.039619876 -0.75790486 0.19313465 -344.20085 0 712300 -344.20085 -344.20085 -0.042113658 -0.1325463 0.16580206 -0.15959674 -344.20085 0 712400 -344.20085 -344.20085 -0.025006356 -0.11578793 0.056247218 -0.015478355 -344.20085 0 712500 -344.20085 -344.20085 -0.067977972 0.025307195 -0.06411095 -0.16513016 -344.20085 0 712600 -344.20085 -344.20085 -0.00049475009 -0.00052287885 -0.00134123 0.00037985861 -344.20085 0 712700 -344.20085 -344.20085 -7.9043672e-06 -1.1798206e-05 4.7023481e-06 -1.6617244e-05 -344.20085 0 712800 -344.20085 -344.20085 -1.5639516e-08 -1.3549949e-07 2.5322754e-08 6.3258193e-08 -344.20085 0 712900 -344.20085 -344.20085 -2.5752505e-09 -1.2176751e-08 -9.1192205e-09 1.357022e-08 -344.20085 0 712955 -344.20085 -344.20085 3.2757124e-09 -4.0938887e-09 5.5795439e-09 8.3414821e-09 -344.20085 0 Loop time of 23.9702 on 1 procs for 1134 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -344.192776811 -344.200849172 -344.200849172 Force two-norm initial, final = 1.57762 1.36644e-11 Force max component initial, final = 1.47284 1.02384e-11 Final line search alpha, max atom move = 1 1.02384e-11 Iterations, force evaluations = 1134 2268 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.525 | 21.525 | 21.525 | 0.0 | 89.80 Neigh | 0.73752 | 0.73752 | 0.73752 | 0.0 | 3.08 Comm | 0.4931 | 0.4931 | 0.4931 | 0.0 | 2.06 Output | 0.00041223 | 0.00041223 | 0.00041223 | 0.0 | 0.00 Modify | 0.022759 | 0.022759 | 0.022759 | 0.0 | 0.09 Other | | 1.191 | | | 4.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5890 ave 5890 max 5890 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35807 ave 35807 max 35807 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35807 Ave neighs/atom = 308.681 Neighbor list builds = 104 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 : 712955 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 712955 -344.15537 -344.15537 72.901937 2.3897797 -113.47377 329.7898 -344.15537 0 713000 -344.15596 -344.15596 -27.010747 -35.895183 -37.285964 -7.8510959 -344.15596 0 713100 -344.15599 -344.15599 -2.4875508 -1.9816529 -2.1170823 -3.3639171 -344.15599 0 713200 -344.15599 -344.15599 -0.24878912 -0.094565632 -0.39777036 -0.25403137 -344.15599 0 713300 -344.15599 -344.15599 -0.042304224 -0.092272887 -0.058726251 0.024086466 -344.15599 0 713400 -344.15599 -344.15599 -0.03894618 -0.02493937 -0.048948195 -0.042950974 -344.15599 0 713500 -344.15599 -344.15599 -0.00030744867 0.00095808275 -0.010703819 0.00882339 -344.15599 0 713600 -344.15599 -344.15599 0.016156148 0.0187498 0.016753239 0.012965404 -344.15599 0 713620 -344.15599 -344.15599 -0.0032345036 -0.0021930819 0.0078013161 -0.015311745 -344.15599 0 Loop time of 14.1734 on 1 procs for 665 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -344.155368434 -344.155991734 -344.155991734 Force two-norm initial, final = 0.44337 2.98574e-05 Force max component initial, final = 0.404984 1.8802e-05 Final line search alpha, max atom move = 1 1.8802e-05 Iterations, force evaluations = 665 1330 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.573 | 12.573 | 12.573 | 0.0 | 88.71 Neigh | 0.47683 | 0.47683 | 0.47683 | 0.0 | 3.36 Comm | 0.35216 | 0.35216 | 0.35216 | 0.0 | 2.48 Output | 0.00024891 | 0.00024891 | 0.00024891 | 0.0 | 0.00 Modify | 0.0013797 | 0.0013797 | 0.0013797 | 0.0 | 0.01 Other | | 0.7693 | | | 5.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5890 ave 5890 max 5890 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35799 ave 35799 max 35799 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35799 Ave neighs/atom = 308.612 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 : 713620 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 713620 -343.9857 -343.9857 287.76945 -331.50875 -48.970202 1243.7873 -343.9857 0 713700 -343.99397 -343.99397 9.8390262 55.70917 -34.56309 8.3709987 -343.99397 0 713800 -343.99406 -343.99406 1.8201052 0.074390139 2.982082 2.4038433 -343.99406 0 713900 -343.99407 -343.99407 2.4142582 2.7899202 2.9600647 1.4927898 -343.99407 0 714000 -343.99407 -343.99407 -0.57051342 -0.25402924 -0.44901982 -1.0084912 -343.99407 0 714100 -343.99407 -343.99407 -0.096314637 -0.10680519 -0.33993488 0.15779616 -343.99407 0 714200 -343.99407 -343.99407 -0.02650124 -0.04951702 0.018439671 -0.048426371 -343.99407 0 Loop time of 12.8533 on 1 procs for 580 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.985696636 -343.994067252 -343.994067252 Force two-norm initial, final = 1.63935 0.000112597 Force max component initial, final = 1.52751 6.0847e-05 Final line search alpha, max atom move = 1 6.0847e-05 Iterations, force evaluations = 580 1160 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.235 | 11.235 | 11.235 | 0.0 | 87.41 Neigh | 0.79593 | 0.79593 | 0.79593 | 0.0 | 6.19 Comm | 0.23714 | 0.23714 | 0.23714 | 0.0 | 1.84 Output | 0.00017691 | 0.00017691 | 0.00017691 | 0.0 | 0.00 Modify | 0.0012712 | 0.0012712 | 0.0012712 | 0.0 | 0.01 Other | | 0.5838 | | | 4.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5890 ave 5890 max 5890 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35803 ave 35803 max 35803 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35803 Ave neighs/atom = 308.647 Neighbor list builds = 120 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 : 714200 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 714200 -343.83649 -343.83649 271.27599 -330.15773 -27.315658 1171.3014 -343.83649 0 714300 -343.84378 -343.84378 8.1419472 0.479877 15.167061 8.7789035 -343.84378 0 714400 -343.84381 -343.84381 0.79645853 1.2338832 0.24501945 0.91047299 -343.84381 0 714500 -343.84381 -343.84381 2.3481094 2.8326513 2.85481 1.356867 -343.84381 0 714600 -343.84381 -343.84381 0.20510699 0.39138916 0.16330235 0.060629454 -343.84381 0 714700 -343.84381 -343.84381 0.054089408 0.053538693 0.042462952 0.06626658 -343.84381 0 714800 -343.84381 -343.84381 -0.044384476 0.0066663364 -0.074347409 -0.065472356 -343.84381 0 714900 -343.84381 -343.84381 -0.00035154299 -0.0036739188 0.00061778337 0.0020015064 -343.84381 0 715000 -343.84381 -343.84381 2.9356955e-07 6.445183e-07 -2.0817538e-08 2.5700788e-07 -343.84381 0 715100 -343.84381 -343.84381 1.3687975e-08 1.1765311e-08 1.3517797e-08 1.5780815e-08 -343.84381 0 715147 -343.84381 -343.84381 -1.9329893e-09 -5.960322e-09 -3.5924474e-08 3.6085828e-08 -343.84381 0 Loop time of 20.2025 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 = -343.836489972 -343.843809133 -343.843809133 Force two-norm initial, final = 1.54811 6.37651e-11 Force max component initial, final = 1.43899 4.43276e-11 Final line search alpha, max atom move = 1 4.43276e-11 Iterations, force evaluations = 947 1894 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.31 | 18.31 | 18.31 | 0.0 | 90.63 Neigh | 0.58933 | 0.58933 | 0.58933 | 0.0 | 2.92 Comm | 0.42867 | 0.42867 | 0.42867 | 0.0 | 2.12 Output | 0.00032401 | 0.00032401 | 0.00032401 | 0.0 | 0.00 Modify | 0.0020642 | 0.0020642 | 0.0020642 | 0.0 | 0.01 Other | | 0.8721 | | | 4.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5889 ave 5889 max 5889 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35807 ave 35807 max 35807 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35807 Ave neighs/atom = 308.681 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 : 715147 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 715147 -343.70449 -343.70449 233.82806 -326.07523 -22.854824 1050.4142 -343.70449 0 715200 -343.71005 -343.71005 -54.033766 -41.105492 -47.789956 -73.20585 -343.71005 0 715300 -343.71024 -343.71024 8.8113783 13.515589 7.5533414 5.3652041 -343.71024 0 715400 -343.71026 -343.71026 1.5037377 1.1510838 0.98065084 2.3794785 -343.71026 0 715500 -343.71026 -343.71026 0.47387139 2.1587618 0.80975059 -1.5468982 -343.71026 0 715600 -343.71026 -343.71026 0.26183382 0.36617383 0.12274626 0.29658138 -343.71026 0 715700 -343.71026 -343.71026 -0.13049788 0.034292833 0.094661641 -0.52044812 -343.71026 0 715800 -343.71026 -343.71026 0.026524694 -0.073021194 -0.055643852 0.20823913 -343.71026 0 715900 -343.71026 -343.71026 -0.00021090096 -0.00033486345 4.2109957e-05 -0.00033994939 -343.71026 0 716000 -343.71026 -343.71026 -5.6077201e-06 -2.7874e-05 -2.5703317e-05 3.6754156e-05 -343.71026 0 716100 -343.71026 -343.71026 3.6944845e-08 2.7374435e-07 -8.4528181e-08 -7.838163e-08 -343.71026 0 716200 -343.71026 -343.71026 -2.5034789e-09 -2.7225805e-09 -2.4804228e-09 -2.3074333e-09 -343.71026 0 716215 -343.71026 -343.71026 -4.8350826e-10 -1.1212456e-09 1.6799272e-09 -2.0092064e-09 -343.71026 0 Loop time of 23.5567 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 = -343.704493101 -343.710260221 -343.710260221 Force two-norm initial, final = 1.39793 7.2254e-12 Force max component initial, final = 1.29092 2.46898e-12 Final line search alpha, max atom move = 1 2.46898e-12 Iterations, force evaluations = 1068 2136 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.39 | 20.39 | 20.39 | 0.0 | 86.56 Neigh | 1.5118 | 1.5118 | 1.5118 | 0.0 | 6.42 Comm | 0.32398 | 0.32398 | 0.32398 | 0.0 | 1.38 Output | 0.00039744 | 0.00039744 | 0.00039744 | 0.0 | 0.00 Modify | 0.0023165 | 0.0023165 | 0.0023165 | 0.0 | 0.01 Other | | 1.329 | | | 5.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5880 ave 5880 max 5880 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35796 ave 35796 max 35796 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35796 Ave neighs/atom = 308.586 Neighbor list builds = 214 Dangerous builds = 137 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 716215 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 716215 -343.59249 -343.59249 200.53528 -280.22104 -10.707072 892.53396 -343.59249 0 716300 -343.59664 -343.59664 48.276999 65.317902 58.625587 20.887509 -343.59664 0 716400 -343.59668 -343.59668 1.3404678 1.1589814 2.6569107 0.20551147 -343.59668 0 716500 -343.59668 -343.59668 0.67903847 -1.0071513 0.40248103 2.6417856 -343.59668 0 716600 -343.59668 -343.59668 -0.014569814 -0.27689129 -0.29477349 0.52795535 -343.59668 0 716700 -343.59669 -343.59669 -0.042223753 -0.4103742 -0.54481012 0.82851306 -343.59669 0 716800 -343.59669 -343.59669 0.056151195 0.040486751 0.077395658 0.050571177 -343.59669 0 716900 -343.59669 -343.59669 -0.00092662823 0.018171591 0.0043351708 -0.025286646 -343.59669 0 717000 -343.59669 -343.59669 -0.014771921 -0.0086881639 -0.024862313 -0.010765286 -343.59669 0 717100 -343.59669 -343.59669 -0.00046665219 -0.00016928941 -0.0024575464 0.0012268793 -343.59669 0 717168 -343.59669 -343.59669 -0.00020649343 0.00024346369 0.00015007628 -0.0010130202 -343.59669 0 Loop time of 20.2836 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 = -343.592491566 -343.596685026 -343.596685026 Force two-norm initial, final = 1.18907 1.3906e-06 Force max component initial, final = 1.09722 1.24524e-06 Final line search alpha, max atom move = 1 1.24524e-06 Iterations, force evaluations = 953 1906 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.23 | 18.23 | 18.23 | 0.0 | 89.88 Neigh | 0.68888 | 0.68888 | 0.68888 | 0.0 | 3.40 Comm | 0.32672 | 0.32672 | 0.32672 | 0.0 | 1.61 Output | 0.00040197 | 0.00040197 | 0.00040197 | 0.0 | 0.00 Modify | 0.022412 | 0.022412 | 0.022412 | 0.0 | 0.11 Other | | 1.015 | | | 5.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5879 ave 5879 max 5879 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35766 ave 35766 max 35766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35766 Ave neighs/atom = 308.328 Neighbor list builds = 92 Dangerous builds = 54 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 717168 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 717168 -343.50267 -343.50267 160.23963 -224.6419 -12.213196 717.57398 -343.50267 0 717200 -343.50521 -343.50521 -75.407621 -109.03686 51.174037 -168.36004 -343.50521 0 717300 -343.50537 -343.50537 0.33854991 16.130579 -18.779316 3.6643875 -343.50537 0 717400 -343.50538 -343.50538 3.8084934 7.0648115 3.4999653 0.86070345 -343.50538 0 717500 -343.50538 -343.50538 0.31718532 0.28842523 1.2743897 -0.61125903 -343.50538 0 717600 -343.50538 -343.50538 -0.27910962 -0.71572831 0.083332587 -0.20493315 -343.50538 0 717700 -343.50538 -343.50538 0.041315993 -0.026875351 0.027354853 0.12346848 -343.50538 0 717800 -343.50538 -343.50538 0.0076148551 0.0067723306 -0.034064754 0.050136989 -343.50538 0 717900 -343.50538 -343.50538 0.019844284 0.0029453206 0.043702304 0.012885227 -343.50538 0 718000 -343.50538 -343.50538 0.014646144 0.021651109 0.0020916241 0.020195698 -343.50538 0 718100 -343.50538 -343.50538 -0.00057532882 -0.00059378933 -0.0013589688 0.0002267717 -343.50538 0 718164 -343.50538 -343.50538 -0.0016437623 -0.0004589062 -0.0022862258 -0.0021861548 -343.50538 0 Loop time of 21.0101 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 = -343.502670698 -343.505376483 -343.505376483 Force two-norm initial, final = 0.955916 3.94914e-06 Force max component initial, final = 0.88237 2.81172e-06 Final line search alpha, max atom move = 1 2.81172e-06 Iterations, force evaluations = 996 1992 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.906 | 18.906 | 18.906 | 0.0 | 89.99 Neigh | 0.6405 | 0.6405 | 0.6405 | 0.0 | 3.05 Comm | 0.33298 | 0.33298 | 0.33298 | 0.0 | 1.58 Output | 0.00037718 | 0.00037718 | 0.00037718 | 0.0 | 0.00 Modify | 0.002037 | 0.002037 | 0.002037 | 0.0 | 0.01 Other | | 1.128 | | | 5.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5878 ave 5878 max 5878 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35742 ave 35742 max 35742 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35742 Ave neighs/atom = 308.121 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 : 718164 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 718164 -343.43624 -343.43624 123.49263 -160.29441 -13.658364 544.43065 -343.43624 0 718200 -343.43766 -343.43766 -9.6260804 -9.1243755 3.0344573 -22.788323 -343.43766 0 718300 -343.43775 -343.43775 0.44626243 -6.8329603 1.2275434 6.9442042 -343.43775 0 718400 -343.43776 -343.43776 0.60460655 0.57802037 0.61859784 0.61720143 -343.43776 0 718500 -343.43776 -343.43776 0.44192678 0.27569981 0.38605024 0.6640303 -343.43776 0 718600 -343.43776 -343.43776 0.11015278 0.3180059 0.18011308 -0.16766064 -343.43776 0 718700 -343.43776 -343.43776 -0.058131999 -0.17922518 -0.10954513 0.11437431 -343.43776 0 718800 -343.43776 -343.43776 0.11092899 0.10820839 0.081434723 0.14314386 -343.43776 0 718900 -343.43776 -343.43776 0.011742238 0.059389975 -0.024156933 -6.3293298e-06 -343.43776 0 719000 -343.43776 -343.43776 3.0508214e-05 0.00017757146 0.00014803001 -0.00023407683 -343.43776 0 719040 -343.43776 -343.43776 5.5383486e-06 -1.8829024e-06 1.1859e-05 6.6389486e-06 -343.43776 0 Loop time of 18.7837 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 = -343.436237443 -343.437755705 -343.437755705 Force two-norm initial, final = 0.720875 2.1113e-08 Force max component initial, final = 0.669608 1.45876e-08 Final line search alpha, max atom move = 1 1.45876e-08 Iterations, force evaluations = 876 1752 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.676 | 16.676 | 16.676 | 0.0 | 88.78 Neigh | 0.77269 | 0.77269 | 0.77269 | 0.0 | 4.11 Comm | 0.52749 | 0.52749 | 0.52749 | 0.0 | 2.81 Output | 0.020654 | 0.020654 | 0.020654 | 0.0 | 0.11 Modify | 0.0018327 | 0.0018327 | 0.0018327 | 0.0 | 0.01 Other | | 0.7849 | | | 4.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5886 ave 5886 max 5886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35766 ave 35766 max 35766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35766 Ave neighs/atom = 308.328 Neighbor list builds = 110 Dangerous builds = 76 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 719040 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 719040 -343.39419 -343.39419 71.759797 -110.20044 -8.6583844 334.13821 -343.39419 0 719100 -343.39477 -343.39477 -4.756319 15.28362 -5.5459787 -24.006598 -343.39477 0 719200 -343.39479 -343.39479 -0.60899466 1.5901503 -0.14212381 -3.2750105 -343.39479 0 719300 -343.39479 -343.39479 0.0046398434 -0.12175844 -0.15968295 0.29536093 -343.39479 0 719400 -343.39479 -343.39479 -0.00041864229 -0.0036222749 -0.0038297288 0.0061960769 -343.39479 0 719500 -343.39479 -343.39479 5.6708087e-05 0.0002082884 0.00040580308 -0.00044396721 -343.39479 0 719542 -343.39479 -343.39479 1.8884469e-05 1.127789e-05 7.7921573e-06 3.758336e-05 -343.39479 0 Loop time of 10.5903 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 = -343.39418596 -343.394789852 -343.394789852 Force two-norm initial, final = 0.447653 4.93876e-08 Force max component initial, final = 0.411034 4.62316e-08 Final line search alpha, max atom move = 1 4.62316e-08 Iterations, force evaluations = 502 1004 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.6359 | 9.6359 | 9.6359 | 0.0 | 90.99 Neigh | 0.22596 | 0.22596 | 0.22596 | 0.0 | 2.13 Comm | 0.20918 | 0.20918 | 0.20918 | 0.0 | 1.98 Output | 0.00017881 | 0.00017881 | 0.00017881 | 0.0 | 0.00 Modify | 0.0010526 | 0.0010526 | 0.0010526 | 0.0 | 0.01 Other | | 0.518 | | | 4.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5886 ave 5886 max 5886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35758 ave 35758 max 35758 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35758 Ave neighs/atom = 308.259 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 : 719542 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 719542 -343.3769 -343.3769 27.740628 -48.312791 -6.1117823 137.64646 -343.3769 0 719600 -343.37702 -343.37702 -1.7371301 2.3646756 -6.7968845 -0.77918144 -343.37702 0 719700 -343.37702 -343.37702 2.3985645 2.7097318 0.75663901 3.7293228 -343.37702 0 719800 -343.37702 -343.37702 -0.32993578 -1.6018145 -0.92583832 1.5378454 -343.37702 0 719900 -343.37702 -343.37702 -0.15040699 -0.10609688 -0.29711236 -0.048011745 -343.37702 0 720000 -343.37702 -343.37702 0.066966971 0.20148414 0.18100294 -0.18158616 -343.37702 0 720100 -343.37702 -343.37702 0.025851639 -0.0017002693 -0.018767163 0.09802235 -343.37702 0 720159 -343.37702 -343.37702 -0.013111651 -0.024840729 -0.032627137 0.018132913 -343.37702 0 Loop time of 12.8901 on 1 procs for 617 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.376900228 -343.377023945 -343.377023945 Force two-norm initial, final = 0.186563 6.60834e-05 Force max component initial, final = 0.169341 4.01412e-05 Final line search alpha, max atom move = 1 4.01412e-05 Iterations, force evaluations = 617 1234 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.546 | 11.546 | 11.546 | 0.0 | 89.58 Neigh | 0.21979 | 0.21979 | 0.21979 | 0.0 | 1.71 Comm | 0.29683 | 0.29683 | 0.29683 | 0.0 | 2.30 Output | 0.00023603 | 0.00023603 | 0.00023603 | 0.0 | 0.00 Modify | 0.021674 | 0.021674 | 0.021674 | 0.0 | 0.17 Other | | 0.8052 | | | 6.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5886 ave 5886 max 5886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35770 ave 35770 max 35770 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35770 Ave neighs/atom = 308.362 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 : 720159 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 720159 -343.38445 -343.38445 -17.904859 16.54422 -2.9029878 -67.355808 -343.38445 0 720200 -343.38448 -343.38448 -0.90059563 -1.9627772 1.0941025 -1.8331122 -343.38448 0 720300 -343.38448 -343.38448 -0.21136647 -1.0229012 0.36732331 0.021478472 -343.38448 0 720400 -343.38448 -343.38448 0.075126045 0.35401367 -0.034953829 -0.093681702 -343.38448 0 720500 -343.38448 -343.38448 0.0050490776 0.023543061 0.00163693 -0.010032759 -343.38448 0 720600 -343.38448 -343.38448 0.0003660344 0.0077886502 -0.0061102694 -0.00058027766 -343.38448 0 720700 -343.38448 -343.38448 9.9963447e-05 0.00082257844 -0.0009510713 0.00042838321 -343.38448 0 720731 -343.38448 -343.38448 -1.3982939e-05 9.8364283e-06 -2.6348614e-06 -4.9150383e-05 -343.38448 0 Loop time of 11.8754 on 1 procs for 572 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.384448812 -343.384482726 -343.384482726 Force two-norm initial, final = 0.0893604 1.01494e-07 Force max component initial, final = 0.0828686 6.04704e-08 Final line search alpha, max atom move = 1 6.04704e-08 Iterations, force evaluations = 572 1144 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.797 | 10.797 | 10.797 | 0.0 | 90.92 Neigh | 0.14671 | 0.14671 | 0.14671 | 0.0 | 1.24 Comm | 0.19528 | 0.19528 | 0.19528 | 0.0 | 1.64 Output | 0.00022578 | 0.00022578 | 0.00022578 | 0.0 | 0.00 Modify | 0.021537 | 0.021537 | 0.021537 | 0.0 | 0.18 Other | | 0.7143 | | | 6.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5886 ave 5886 max 5886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35754 ave 35754 max 35754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35754 Ave neighs/atom = 308.224 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 : 720731 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 720731 -343.41663 -343.41663 -60.231424 79.331116 -1.3143573 -258.71103 -343.41663 0 720800 -343.41698 -343.41698 -2.6407211 -6.411115 0.61796102 -2.1290095 -343.41698 0 720900 -343.41699 -343.41699 -1.1215542 -1.6119017 -1.4516909 -0.30107005 -343.41699 0 721000 -343.41699 -343.41699 -0.067107351 -0.33312533 -0.057086388 0.18888967 -343.41699 0 721100 -343.41699 -343.41699 -0.26272665 -0.20876823 -0.099442476 -0.47996924 -343.41699 0 721200 -343.41699 -343.41699 0.035553323 0.06865479 0.1510145 -0.11300933 -343.41699 0 721300 -343.41699 -343.41699 -0.023520473 -0.015923535 -0.017935638 -0.036702244 -343.41699 0 721400 -343.41699 -343.41699 0.0057397611 0.012374254 -0.0009518717 0.0057969012 -343.41699 0 721500 -343.41699 -343.41699 -0.00065854187 -0.00010691651 -0.00044872356 -0.0014199855 -343.41699 0 721600 -343.41699 -343.41699 2.5742362e-08 1.9906505e-08 2.9079086e-08 2.8241494e-08 -343.41699 0 721621 -343.41699 -343.41699 -2.457828e-08 -9.5540967e-09 -2.4153761e-08 -4.0026983e-08 -343.41699 0 Loop time of 18.6823 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 = -343.416632581 -343.416990273 -343.416990273 Force two-norm initial, final = 0.34358 6.09939e-11 Force max component initial, final = 0.318288 4.92453e-11 Final line search alpha, max atom move = 1 4.92453e-11 Iterations, force evaluations = 890 1780 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.936 | 16.936 | 16.936 | 0.0 | 90.65 Neigh | 0.3045 | 0.3045 | 0.3045 | 0.0 | 1.63 Comm | 0.27899 | 0.27899 | 0.27899 | 0.0 | 1.49 Output | 0.00036931 | 0.00036931 | 0.00036931 | 0.0 | 0.00 Modify | 0.058857 | 0.058857 | 0.058857 | 0.0 | 0.32 Other | | 1.104 | | | 5.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5877 ave 5877 max 5877 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35746 ave 35746 max 35746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35746 Ave neighs/atom = 308.155 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 : 721621 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 721621 -343.47307 -343.47307 -105.08047 131.19463 -3.2400719 -443.19597 -343.47307 0 721700 -343.4741 -343.4741 13.759877 10.754486 6.4316107 24.093535 -343.4741 0 721800 -343.47413 -343.47413 2.0937849 3.0583085 2.7016603 0.52138593 -343.47413 0 721900 -343.47413 -343.47413 -1.6078376 -1.6883121 0.17935894 -3.3145597 -343.47413 0 722000 -343.47413 -343.47413 0.018582848 -0.25683248 -0.051575765 0.36415679 -343.47413 0 722100 -343.47413 -343.47413 -0.16993502 -0.13685208 -0.19398221 -0.17897076 -343.47413 0 722200 -343.47413 -343.47413 0.0035476137 0.0080144769 -0.0007178751 0.0033462393 -343.47413 0 722300 -343.47413 -343.47413 4.4027265e-05 5.3610408e-05 3.7844393e-05 4.0626995e-05 -343.47413 0 722345 -343.47413 -343.47413 3.2979204e-05 0.00027137986 3.2771601e-05 -0.00020521385 -343.47413 0 Loop time of 15.7212 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 = -343.473065786 -343.47412812 -343.47412812 Force two-norm initial, final = 0.587222 4.26597e-07 Force max component initial, final = 0.545211 3.33778e-07 Final line search alpha, max atom move = 1 3.33778e-07 Iterations, force evaluations = 724 1448 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.707 | 13.707 | 13.707 | 0.0 | 87.19 Neigh | 0.83505 | 0.83505 | 0.83505 | 0.0 | 5.31 Comm | 0.28171 | 0.28171 | 0.28171 | 0.0 | 1.79 Output | 0.00025654 | 0.00025654 | 0.00025654 | 0.0 | 0.00 Modify | 0.017894 | 0.017894 | 0.017894 | 0.0 | 0.11 Other | | 0.8793 | | | 5.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5878 ave 5878 max 5878 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35734 ave 35734 max 35734 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35734 Ave neighs/atom = 308.052 Neighbor list builds = 116 Dangerous builds = 70 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 722345 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 722345 -343.55317 -343.55317 -137.12631 202.51989 1.2400901 -615.13891 -343.55317 0 722400 -343.55517 -343.55517 6.016274 6.5990628 7.4026375 4.0471219 -343.55517 0 722500 -343.55525 -343.55525 0.83569195 1.5897856 1.164028 -0.24673782 -343.55525 0 722600 -343.55525 -343.55525 1.8733618 2.1604471 1.7731428 1.6864955 -343.55525 0 722700 -343.55525 -343.55525 -0.85294567 -0.83680736 -0.96746839 -0.75456127 -343.55525 0 722800 -343.55525 -343.55525 0.029707925 0.017016853 0.050288359 0.021818561 -343.55525 0 722900 -343.55525 -343.55525 0.050265681 -0.0012781401 0.045763083 0.1063121 -343.55525 0 723000 -343.55525 -343.55525 -0.07356072 -0.065943309 -0.14237903 -0.012359826 -343.55525 0 723100 -343.55525 -343.55525 -0.0098097277 -0.03193214 0.055436375 -0.052933418 -343.55525 0 723200 -343.55525 -343.55525 0.0064724802 0.0068987752 -0.002841256 0.015359921 -343.55525 0 723245 -343.55525 -343.55525 -0.00054617752 -0.00071826644 -0.00095537041 3.5104311e-05 -343.55525 0 Loop time of 19.0829 on 1 procs for 900 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.553168522 -343.555251225 -343.555251225 Force two-norm initial, final = 0.822494 2.33986e-06 Force max component initial, final = 0.756623 1.17494e-06 Final line search alpha, max atom move = 1 1.17494e-06 Iterations, force evaluations = 900 1800 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.2 | 17.2 | 17.2 | 0.0 | 90.13 Neigh | 0.47721 | 0.47721 | 0.47721 | 0.0 | 2.50 Comm | 0.46441 | 0.46441 | 0.46441 | 0.0 | 2.43 Output | 0.00031304 | 0.00031304 | 0.00031304 | 0.0 | 0.00 Modify | 0.0018816 | 0.0018816 | 0.0018816 | 0.0 | 0.01 Other | | 0.9395 | | | 4.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5863 ave 5863 max 5863 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35740 ave 35740 max 35740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35740 Ave neighs/atom = 308.103 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 : 723245 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 723245 -343.65592 -343.65592 -172.70698 247.42276 2.9271668 -768.47087 -343.65592 0 723300 -343.65909 -343.65909 49.880868 97.723515 28.396861 23.522229 -343.65909 0 723400 -343.6593 -343.6593 -2.836774 -0.29706749 -4.3396186 -3.873636 -343.6593 0 723500 -343.6593 -343.6593 -0.68943059 -0.60185955 -1.1944569 -0.27197527 -343.6593 0 723600 -343.6593 -343.6593 0.10351592 0.074772876 0.18779255 0.047982336 -343.6593 0 723700 -343.6593 -343.6593 -0.045063978 -0.16193613 0.14879627 -0.12205208 -343.6593 0 723800 -343.6593 -343.6593 0.16374269 0.23661373 0.1807044 0.073909943 -343.6593 0 723900 -343.6593 -343.6593 0.0024499973 0.028141202 0.054125506 -0.074916717 -343.6593 0 724000 -343.6593 -343.6593 0.019885176 0.024669432 0.041270152 -0.0062840556 -343.6593 0 724100 -343.6593 -343.6593 0.013082827 0.011339253 0.022062026 0.0058472031 -343.6593 0 724200 -343.6593 -343.6593 0.015141327 0.018566328 -0.0013515473 0.0282092 -343.6593 0 724300 -343.6593 -343.6593 0.00031331013 -0.013889602 0.013651515 0.0011780181 -343.6593 0 724400 -343.6593 -343.6593 0.0033802034 0.00026381834 0.0055223291 0.0043544628 -343.6593 0 724500 -343.6593 -343.6593 0.00221738 0.0080328143 -0.00082892655 -0.00055174762 -343.6593 0 724513 -343.6593 -343.6593 -0.0039720137 -0.0031102257 -0.00734981 -0.0014560054 -343.6593 0 Loop time of 26.8008 on 1 procs for 1268 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.655923398 -343.659300365 -343.659300365 Force two-norm initial, final = 1.02622 1.18459e-05 Force max component initial, final = 0.94504 9.0369e-06 Final line search alpha, max atom move = 1 9.0369e-06 Iterations, force evaluations = 1268 2536 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.24 | 24.24 | 24.24 | 0.0 | 90.44 Neigh | 0.72341 | 0.72341 | 0.72341 | 0.0 | 2.70 Comm | 0.43602 | 0.43602 | 0.43602 | 0.0 | 1.63 Output | 0.00048757 | 0.00048757 | 0.00048757 | 0.0 | 0.00 Modify | 0.0026557 | 0.0026557 | 0.0026557 | 0.0 | 0.01 Other | | 1.399 | | | 5.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5872 ave 5872 max 5872 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35763 ave 35763 max 35763 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35763 Ave neighs/atom = 308.302 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 : 724513 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 724513 -343.77982 -343.77982 -198.17169 292.10125 26.972555 -913.58886 -343.77982 0 724600 -343.78446 -343.78446 35.852924 -27.734982 73.777551 61.516201 -343.78446 0 724700 -343.78461 -343.78461 0.14113204 -0.6677561 -2.2132451 3.3043973 -343.78461 0 724800 -343.78461 -343.78461 1.1462785 2.1820218 -0.0096044758 1.2664182 -343.78461 0 724900 -343.78461 -343.78461 0.37859479 0.46848812 0.43086547 0.23643076 -343.78461 0 725000 -343.78461 -343.78461 0.041802483 0.032375182 0.026541195 0.066491071 -343.78461 0 725100 -343.78461 -343.78461 -0.0067938904 -0.028083735 -0.021724981 0.029427044 -343.78461 0 725200 -343.78461 -343.78461 -0.041020297 -0.045848748 -0.043156594 -0.034055549 -343.78461 0 725224 -343.78461 -343.78461 -0.00019491505 -0.00079606685 -0.00046283598 0.00067415769 -343.78461 0 Loop time of 15.2812 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 = -343.779818861 -343.784612673 -343.784612673 Force two-norm initial, final = 1.21926 8.79419e-06 Force max component initial, final = 1.12322 1.79004e-06 Final line search alpha, max atom move = 1 1.79004e-06 Iterations, force evaluations = 711 1422 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.14 | 13.14 | 13.14 | 0.0 | 85.99 Neigh | 0.74892 | 0.74892 | 0.74892 | 0.0 | 4.90 Comm | 0.46339 | 0.46339 | 0.46339 | 0.0 | 3.03 Output | 0.00023723 | 0.00023723 | 0.00023723 | 0.0 | 0.00 Modify | 0.0014684 | 0.0014684 | 0.0014684 | 0.0 | 0.01 Other | | 0.9273 | | | 6.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5881 ave 5881 max 5881 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35799 ave 35799 max 35799 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35799 Ave neighs/atom = 308.612 Neighbor list builds = 109 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 : 725224 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 725224 -343.92199 -343.92199 -234.62123 299.13447 31.802862 -1034.801 -343.92199 0 725300 -343.92806 -343.92806 8.9457465 12.615461 13.092762 1.1290168 -343.92806 0 725400 -343.92825 -343.92825 3.792481 5.2467642 3.6345194 2.4961595 -343.92825 0 725500 -343.92825 -343.92825 1.0073998 1.7688184 1.5707247 -0.3173435 -343.92825 0 725600 -343.92825 -343.92825 0.10790776 -0.702918 0.56407157 0.4625697 -343.92825 0 725700 -343.92825 -343.92825 0.087708163 0.3372854 -0.043548085 -0.030612829 -343.92825 0 725800 -343.92825 -343.92825 -0.031688062 0.0059325869 -0.046787881 -0.054208891 -343.92825 0 725900 -343.92825 -343.92825 0.013502927 0.025954752 0.015962098 -0.0014080692 -343.92825 0 726000 -343.92825 -343.92825 2.0581323e-05 1.6310503e-05 2.3567332e-05 2.1866133e-05 -343.92825 0 726100 -343.92825 -343.92825 -1.8076999e-07 -2.852534e-07 -1.7624709e-07 -8.0809475e-08 -343.92825 0 726198 -343.92825 -343.92825 5.6064393e-10 -2.0209728e-10 6.6862389e-09 -4.8022099e-09 -343.92825 0 Loop time of 20.8514 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 = -343.921990216 -343.928254327 -343.928254327 Force two-norm initial, final = 1.37013 1.04432e-11 Force max component initial, final = 1.27189 8.21614e-12 Final line search alpha, max atom move = 1 8.21614e-12 Iterations, force evaluations = 974 1948 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.356 | 18.356 | 18.356 | 0.0 | 88.03 Neigh | 0.83479 | 0.83479 | 0.83479 | 0.0 | 4.00 Comm | 0.53365 | 0.53365 | 0.53365 | 0.0 | 2.56 Output | 0.00032687 | 0.00032687 | 0.00032687 | 0.0 | 0.00 Modify | 0.02246 | 0.02246 | 0.02246 | 0.0 | 0.11 Other | | 1.104 | | | 5.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5881 ave 5881 max 5881 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35822 ave 35822 max 35822 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35822 Ave neighs/atom = 308.81 Neighbor list builds = 112 Dangerous builds = 70 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 726198 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 726198 -344.07849 -344.07849 -248.33844 312.08161 48.026966 -1105.1239 -344.07849 0 726200 -344.07905 -344.07905 -204.80909 -329.63131 -273.47213 -11.323833 -344.07905 0 726300 -344.08583 -344.08583 -9.4062249 18.534954 -8.0238474 -38.729782 -344.08583 0 726400 -344.08588 -344.08588 1.4912924 2.0292658 0.042554993 2.4020563 -344.08588 0 726500 -344.08588 -344.08588 0.055499906 -1.0174064 -0.42120523 1.6051113 -344.08588 0 726600 -344.08588 -344.08588 0.30556769 0.34178428 0.31636859 0.25855019 -344.08588 0 726700 -344.08588 -344.08588 -0.2249982 -0.067797639 -0.16064091 -0.44655605 -344.08588 0 726753 -344.08588 -344.08588 -0.0017437867 0.028917231 -0.004203732 -0.029944859 -344.08588 0 Loop time of 12.2348 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 = -344.078491402 -344.085877357 -344.085877357 Force two-norm initial, final = 1.46252 7.11927e-05 Force max component initial, final = 1.35789 3.67989e-05 Final line search alpha, max atom move = 1 3.67989e-05 Iterations, force evaluations = 555 1110 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.648 | 10.648 | 10.648 | 0.0 | 87.03 Neigh | 0.72004 | 0.72004 | 0.72004 | 0.0 | 5.89 Comm | 0.23801 | 0.23801 | 0.23801 | 0.0 | 1.95 Output | 0.016468 | 0.016468 | 0.016468 | 0.0 | 0.13 Modify | 0.0011878 | 0.0011878 | 0.0011878 | 0.0 | 0.01 Other | | 0.6107 | | | 4.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5881 ave 5881 max 5881 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35822 ave 35822 max 35822 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35822 Ave neighs/atom = 308.81 Neighbor list builds = 103 Dangerous builds = 63 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 726753 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 726753 -344.24321 -344.24321 -264.19053 285.82412 74.51849 -1152.9142 -344.24321 0 726800 -344.2508 -344.2508 -19.843113 -48.059897 24.939589 -36.409032 -344.2508 0 726900 -344.25131 -344.25131 -6.8726728 -4.5158318 -3.2188509 -12.883336 -344.25131 0 727000 -344.25134 -344.25134 3.4411013 4.90751 3.4698518 1.945942 -344.25134 0 727100 -344.25134 -344.25134 -0.54115075 -0.42814598 -0.69056326 -0.50474302 -344.25134 0 727200 -344.25134 -344.25134 0.72456848 0.22074573 -1.1884218 3.1413815 -344.25134 0 727300 -344.25134 -344.25134 0.0054645312 -0.041386366 0.036447531 0.021332428 -344.25134 0 727328 -344.25134 -344.25134 -0.020309358 -0.03454721 -0.036197534 0.009816668 -344.25134 0 Loop time of 12.8179 on 1 procs for 575 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -344.24321323 -344.251336355 -344.251336355 Force two-norm initial, final = 1.5147 6.3101e-05 Force max component initial, final = 1.41614 4.44493e-05 Final line search alpha, max atom move = 1 4.44493e-05 Iterations, force evaluations = 575 1150 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.103 | 11.103 | 11.103 | 0.0 | 86.62 Neigh | 0.92689 | 0.92689 | 0.92689 | 0.0 | 7.23 Comm | 0.29077 | 0.29077 | 0.29077 | 0.0 | 2.27 Output | 0.00022912 | 0.00022912 | 0.00022912 | 0.0 | 0.00 Modify | 0.0012341 | 0.0012341 | 0.0012341 | 0.0 | 0.01 Other | | 0.4957 | | | 3.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5873 ave 5873 max 5873 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35846 ave 35846 max 35846 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35846 Ave neighs/atom = 309.017 Neighbor list builds = 136 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 : 727328 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 727328 -344.40851 -344.40851 -263.0264 246.43536 97.006397 -1132.521 -344.40851 0 727400 -344.41636 -344.41636 0.25483404 -33.30806 22.84796 11.224602 -344.41636 0 727500 -344.41655 -344.41655 -3.1181058 -2.83901 -10.58296 4.0676521 -344.41655 0 727600 -344.41655 -344.41655 -1.4757351 -3.6456867 -2.2500553 1.4685366 -344.41655 0 727700 -344.41656 -344.41656 0.32328443 0.33620759 0.12672041 0.50692528 -344.41656 0 727800 -344.41656 -344.41656 0.19461949 0.074551077 0.14954268 0.35976472 -344.41656 0 727900 -344.41656 -344.41656 -0.18865828 -0.19117261 -0.1540274 -0.22077484 -344.41656 0 728000 -344.41656 -344.41656 -0.014406215 -0.0068757926 0.08497534 -0.12131819 -344.41656 0 728100 -344.41656 -344.41656 -0.0040031221 -0.0049739793 -0.01381571 0.0067803228 -344.41656 0 728200 -344.41656 -344.41656 -0.00016145045 0.0010404556 -0.00072746873 -0.00079733822 -344.41656 0 728300 -344.41656 -344.41656 -1.5068069e-05 -1.8083613e-05 -2.7481325e-05 3.6073048e-07 -344.41656 0 728400 -344.41656 -344.41656 -9.7929522e-08 -6.4540385e-06 5.6162708e-06 5.4397906e-07 -344.41656 0 728453 -344.41656 -344.41656 -6.5034203e-10 3.4935758e-07 2.8063999e-07 -6.3194859e-07 -344.41656 0 Loop time of 24.7007 on 1 procs for 1125 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -344.408507839 -344.416556467 -344.416556467 Force two-norm initial, final = 1.4815 9.61388e-10 Force max component initial, final = 1.39062 7.76112e-10 Final line search alpha, max atom move = 1 7.76112e-10 Iterations, force evaluations = 1125 2250 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.295 | 21.295 | 21.295 | 0.0 | 86.21 Neigh | 1.5502 | 1.5502 | 1.5502 | 0.0 | 6.28 Comm | 0.5141 | 0.5141 | 0.5141 | 0.0 | 2.08 Output | 0.00040364 | 0.00040364 | 0.00040364 | 0.0 | 0.00 Modify | 0.0024314 | 0.0024314 | 0.0024314 | 0.0 | 0.01 Other | | 1.339 | | | 5.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5881 ave 5881 max 5881 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35854 ave 35854 max 35854 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35854 Ave neighs/atom = 309.086 Neighbor list builds = 216 Dangerous builds = 138 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 728453 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 728453 -344.56462 -344.56462 -253.33507 170.92393 122.373 -1053.3021 -344.56462 0 728500 -344.57136 -344.57136 -6.7380991 -36.381844 -10.227467 26.395013 -344.57136 0 728600 -344.57173 -344.57173 -5.6048535 -10.195534 -3.8820523 -2.7369738 -344.57173 0 728700 -344.57173 -344.57173 -0.29394312 -0.028219077 0.49443352 -1.3480438 -344.57173 0 728800 -344.57173 -344.57173 1.0749184 0.84638369 1.0668522 1.3115194 -344.57173 0 728900 -344.57173 -344.57173 0.053728588 0.0356663 0.02660497 0.098914492 -344.57173 0 728976 -344.57173 -344.57173 -0.0004530717 -0.010720887 -0.020860443 0.030222115 -344.57173 0 Loop time of 11.4773 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 = -344.56462136 -344.571730283 -344.571730283 Force two-norm initial, final = 1.36933 4.71528e-05 Force max component initial, final = 1.29293 3.71046e-05 Final line search alpha, max atom move = 1 3.71046e-05 Iterations, force evaluations = 523 1046 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.9213 | 9.9213 | 9.9213 | 0.0 | 86.44 Neigh | 0.61693 | 0.61693 | 0.61693 | 0.0 | 5.38 Comm | 0.20696 | 0.20696 | 0.20696 | 0.0 | 1.80 Output | 0.00017881 | 0.00017881 | 0.00017881 | 0.0 | 0.00 Modify | 0.0011313 | 0.0011313 | 0.0011313 | 0.0 | 0.01 Other | | 0.7308 | | | 6.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5880 ave 5880 max 5880 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35878 ave 35878 max 35878 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35878 Ave neighs/atom = 309.293 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 : 728976 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 728976 -344.70079 -344.70079 -225.82397 77.197186 161.10224 -915.77132 -344.70079 0 729000 -344.70531 -344.70531 -160.62451 -102.11247 -205.76338 -173.99767 -344.70531 0 729100 -344.70612 -344.70612 -6.3283977 -7.2076971 -1.3924178 -10.385078 -344.70612 0 729200 -344.70617 -344.70617 0.070754728 -2.9554072 -2.730246 5.8979173 -344.70617 0 729300 -344.70617 -344.70617 3.7597059 3.2432791 2.2311591 5.8046795 -344.70617 0 729400 -344.70617 -344.70617 -1.5650046 -1.995652 -1.4171977 -1.282164 -344.70617 0 729500 -344.70617 -344.70617 -0.46502534 -0.37758628 -0.58422929 -0.43326046 -344.70617 0 729600 -344.70617 -344.70617 0.11822839 0.13017151 -0.085954283 0.31046794 -344.70617 0 729700 -344.70617 -344.70617 0.00026624362 0.00073095235 0.00028663927 -0.00021886076 -344.70617 0 729800 -344.70617 -344.70617 2.2072529e-05 2.6014845e-05 1.7324395e-05 2.2878346e-05 -344.70617 0 729843 -344.70617 -344.70617 1.2716096e-07 1.8080711e-06 -6.33929e-07 -7.9265917e-07 -344.70617 0 Loop time of 19.2563 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 = -344.700786786 -344.706173712 -344.706173712 Force two-norm initial, final = 1.18915 2.7998e-09 Force max component initial, final = 1.12378 2.21791e-09 Final line search alpha, max atom move = 1 2.21791e-09 Iterations, force evaluations = 867 1734 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.553 | 16.553 | 16.553 | 0.0 | 85.96 Neigh | 1.3957 | 1.3957 | 1.3957 | 0.0 | 7.25 Comm | 0.52232 | 0.52232 | 0.52232 | 0.0 | 2.71 Output | 0.00033927 | 0.00033927 | 0.00033927 | 0.0 | 0.00 Modify | 0.0018623 | 0.0018623 | 0.0018623 | 0.0 | 0.01 Other | | 0.7829 | | | 4.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5879 ave 5879 max 5879 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35886 ave 35886 max 35886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35886 Ave neighs/atom = 309.362 Neighbor list builds = 210 Dangerous builds = 134 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 729843 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 729843 -344.80635 -344.80635 -161.60893 -18.081297 215.62853 -682.37403 -344.80635 0 729900 -344.80938 -344.80938 10.576618 45.287744 -20.230106 6.6722149 -344.80938 0 730000 -344.80952 -344.80952 -7.8259967 11.483997 -26.275984 -8.6860024 -344.80952 0 730100 -344.80953 -344.80953 -0.27961501 0.70629979 0.3709187 -1.9160635 -344.80953 0 730200 -344.80953 -344.80953 -0.14349376 -0.13995 -0.44916774 0.15863645 -344.80953 0 730300 -344.80954 -344.80954 -0.0063275465 0.31825458 0.12654743 -0.46378466 -344.80954 0 730400 -344.80954 -344.80954 -0.013889839 -0.012410914 -0.011001445 -0.01825716 -344.80954 0 730500 -344.80954 -344.80954 -0.00027004451 -0.00030330461 -0.00019163887 -0.00031519004 -344.80954 0 730504 -344.80954 -344.80954 -0.00014436776 -0.00019655871 -0.00012458391 -0.00011196067 -344.80954 0 Loop time of 14.6872 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 = -344.806348567 -344.809535357 -344.809535357 Force two-norm initial, final = 0.912411 5.95326e-07 Force max component initial, final = 0.837153 2.4109e-07 Final line search alpha, max atom move = 1 2.4109e-07 Iterations, force evaluations = 661 1322 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.638 | 12.638 | 12.638 | 0.0 | 86.05 Neigh | 1.1071 | 1.1071 | 1.1071 | 0.0 | 7.54 Comm | 0.31367 | 0.31367 | 0.31367 | 0.0 | 2.14 Output | 0.00028205 | 0.00028205 | 0.00028205 | 0.0 | 0.00 Modify | 0.0014188 | 0.0014188 | 0.0014188 | 0.0 | 0.01 Other | | 0.627 | | | 4.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5878 ave 5878 max 5878 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35918 ave 35918 max 35918 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35918 Ave neighs/atom = 309.638 Neighbor list builds = 152 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 : 730504 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 730504 -344.87295 -344.87295 -100.56175 -137.19383 262.36844 -426.85987 -344.87295 0 730600 -344.87422 -344.87422 4.9884601 1.8319643 8.6879316 4.4454843 -344.87422 0 730700 -344.87423 -344.87423 1.5032482 -0.62519213 1.2760071 3.8589296 -344.87423 0 730800 -344.87423 -344.87423 -1.2413578 -3.1881924 -1.3267006 0.79081963 -344.87423 0 730900 -344.87423 -344.87423 -0.62617391 -0.64244109 -1.4097776 0.17369698 -344.87423 0 731000 -344.87423 -344.87423 -0.00044177304 0.00022410589 0.00010685617 -0.0016562812 -344.87423 0 731060 -344.87423 -344.87423 -4.9684735e-05 6.7446843e-05 -5.9702189e-05 -0.00015679886 -344.87423 0 Loop time of 11.9822 on 1 procs for 556 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -344.872946421 -344.874228751 -344.874228751 Force two-norm initial, final = 0.656269 2.93545e-07 Force max component initial, final = 0.523587 1.92349e-07 Final line search alpha, max atom move = 1 1.92349e-07 Iterations, force evaluations = 556 1112 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.531 | 10.531 | 10.531 | 0.0 | 87.89 Neigh | 0.41192 | 0.41192 | 0.41192 | 0.0 | 3.44 Comm | 0.27214 | 0.27214 | 0.27214 | 0.0 | 2.27 Output | 0.00017214 | 0.00017214 | 0.00017214 | 0.0 | 0.00 Modify | 0.0011752 | 0.0011752 | 0.0011752 | 0.0 | 0.01 Other | | 0.766 | | | 6.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5886 ave 5886 max 5886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35954 ave 35954 max 35954 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35954 Ave neighs/atom = 309.948 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 : 731060 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 731060 -344.89715 -344.89715 -38.479651 -263.61108 299.00337 -150.83124 -344.89715 0 731100 -344.89739 -344.89739 -1.2884708 1.1698 -4.2534399 -0.78177244 -344.89739 0 731200 -344.8974 -344.8974 2.2549668 2.7200255 1.1599807 2.8848941 -344.8974 0 731300 -344.8974 -344.8974 0.76754631 0.65894371 0.58324165 1.0604536 -344.8974 0 731400 -344.8974 -344.8974 0.32787529 0.49400926 -0.25726429 0.74688089 -344.8974 0 731500 -344.8974 -344.8974 -0.021300907 0.24306513 -0.062017942 -0.24494991 -344.8974 0 731600 -344.8974 -344.8974 0.027926207 -0.036026719 0.21019874 -0.090393395 -344.8974 0 731700 -344.8974 -344.8974 0.066777544 0.14318592 0.043719394 0.01342732 -344.8974 0 731800 -344.8974 -344.8974 -0.00041225918 -0.0051776844 0.0088207678 -0.004879861 -344.8974 0 731900 -344.8974 -344.8974 -8.710284e-08 2.4997477e-07 -1.5190072e-07 -3.5938257e-07 -344.8974 0 731975 -344.8974 -344.8974 7.6857709e-07 6.0840708e-07 1.2800196e-06 4.173046e-07 -344.8974 0 Loop time of 19.1849 on 1 procs for 915 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -344.897148148 -344.897404246 -344.897404246 Force two-norm initial, final = 0.52635 1.81394e-09 Force max component initial, final = 0.366719 1.56951e-09 Final line search alpha, max atom move = 1 1.56951e-09 Iterations, force evaluations = 915 1830 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.509 | 17.509 | 17.509 | 0.0 | 91.27 Neigh | 0.29628 | 0.29628 | 0.29628 | 0.0 | 1.54 Comm | 0.2925 | 0.2925 | 0.2925 | 0.0 | 1.52 Output | 0.00034595 | 0.00034595 | 0.00034595 | 0.0 | 0.00 Modify | 0.0019672 | 0.0019672 | 0.0019672 | 0.0 | 0.01 Other | | 1.084 | | | 5.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5886 ave 5886 max 5886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35994 ave 35994 max 35994 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35994 Ave neighs/atom = 310.293 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 : 731975 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 731975 -344.88152 -344.88152 27.056921 -360.09959 322.06115 119.20919 -344.88152 0 732000 -344.88173 -344.88173 0.78789517 1.6746635 -0.11075795 0.79977996 -344.88173 0 732100 -344.88175 -344.88175 1.033324 1.4654305 0.80128047 0.83326111 -344.88175 0 732200 -344.88175 -344.88175 3.3316357 3.5982546 3.5283465 2.868306 -344.88175 0 732300 -344.88175 -344.88175 -0.83576532 -1.0983354 0.047777907 -1.4567385 -344.88175 0 732400 -344.88175 -344.88175 0.056700121 -0.074928436 0.20608971 0.038939091 -344.88175 0 732500 -344.88175 -344.88175 -0.03528317 0.014197581 -0.01839613 -0.10165096 -344.88175 0 732600 -344.88175 -344.88175 -0.0032194289 0.0095824233 -0.0063986546 -0.012842055 -344.88175 0 732677 -344.88175 -344.88175 0.00062793802 0.0018652336 0.00084820215 -0.0008296217 -344.88175 0 Loop time of 14.655 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 = -344.881521909 -344.88174953 -344.88174953 Force two-norm initial, final = 0.612128 8.72746e-06 Force max component initial, final = 0.441635 2.28825e-06 Final line search alpha, max atom move = 1 2.28825e-06 Iterations, force evaluations = 702 1404 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.343 | 13.343 | 13.343 | 0.0 | 91.05 Neigh | 0.25272 | 0.25272 | 0.25272 | 0.0 | 1.72 Comm | 0.24545 | 0.24545 | 0.24545 | 0.0 | 1.67 Output | 0.00029826 | 0.00029826 | 0.00029826 | 0.0 | 0.00 Modify | 0.0014794 | 0.0014794 | 0.0014794 | 0.0 | 0.01 Other | | 0.8123 | | | 5.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5886 ave 5886 max 5886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35970 ave 35970 max 35970 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35970 Ave neighs/atom = 310.086 Neighbor list builds = 28 Dangerous builds = 14 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 732677 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 732677 -344.83392 -344.83392 66.531904 -444.4638 333.23866 310.82085 -344.83392 0 732700 -344.83465 -344.83465 10.06963 13.140164 -6.4637292 23.532456 -344.83465 0 732800 -344.83473 -344.83473 -2.6564682 -5.8334864 -2.7142102 0.57829187 -344.83473 0 732900 -344.83473 -344.83473 0.066767133 -0.0084474477 0.030052472 0.17869638 -344.83473 0 733000 -344.83473 -344.83473 0.010290614 0.012800834 0.099437183 -0.081366177 -344.83473 0 733100 -344.83473 -344.83473 -0.00038875278 0.010112077 -0.010698912 -0.00057942337 -344.83473 0 733200 -344.83473 -344.83473 -5.6166138e-06 -0.00010244899 7.7832127e-05 7.7670201e-06 -344.83473 0 733300 -344.83473 -344.83473 -3.4912148e-07 -4.3182405e-07 -3.3821574e-07 -2.7732465e-07 -344.83473 0 733312 -344.83473 -344.83473 -1.9840428e-08 -1.7901914e-09 -3.1461389e-08 -2.6269704e-08 -344.83473 0 Loop time of 13.5424 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 = -344.833917022 -344.834728987 -344.834728987 Force two-norm initial, final = 0.789647 5.15889e-11 Force max component initial, final = 0.545116 3.85795e-11 Final line search alpha, max atom move = 1 3.85795e-11 Iterations, force evaluations = 635 1270 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.104 | 12.104 | 12.104 | 0.0 | 89.38 Neigh | 0.45263 | 0.45263 | 0.45263 | 0.0 | 3.34 Comm | 0.19527 | 0.19527 | 0.19527 | 0.0 | 1.44 Output | 0.0002799 | 0.0002799 | 0.0002799 | 0.0 | 0.00 Modify | 0.001332 | 0.001332 | 0.001332 | 0.0 | 0.01 Other | | 0.7888 | | | 5.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5886 ave 5886 max 5886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35966 ave 35966 max 35966 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35966 Ave neighs/atom = 310.052 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 : 733312 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 733312 -344.76479 -344.76479 103.34393 -472.18326 324.35373 457.86133 -344.76479 0 733400 -344.76631 -344.76631 -5.3293121 -11.546458 0.17485046 -4.6163291 -344.76631 0 733500 -344.76632 -344.76632 -0.13278321 1.548824 -2.1196187 0.17244506 -344.76632 0 733600 -344.76632 -344.76632 -0.54349142 1.7794786 -1.3870844 -2.0228685 -344.76632 0 733700 -344.76632 -344.76632 0.04777871 0.036172396 0.067479391 0.039684341 -344.76632 0 733799 -344.76632 -344.76632 0.023476805 0.015177639 0.017789772 0.037463005 -344.76632 0 Loop time of 10.6496 on 1 procs for 487 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -344.764791728 -344.766324317 -344.766324317 Force two-norm initial, final = 0.915696 5.74165e-05 Force max component initial, final = 0.579156 4.59454e-05 Final line search alpha, max atom move = 1 4.59454e-05 Iterations, force evaluations = 487 974 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.1714 | 9.1714 | 9.1714 | 0.0 | 86.12 Neigh | 0.65878 | 0.65878 | 0.65878 | 0.0 | 6.19 Comm | 0.19198 | 0.19198 | 0.19198 | 0.0 | 1.80 Output | 0.00013709 | 0.00013709 | 0.00013709 | 0.0 | 0.00 Modify | 0.0010245 | 0.0010245 | 0.0010245 | 0.0 | 0.01 Other | | 0.6263 | | | 5.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5886 ave 5886 max 5886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35946 ave 35946 max 35946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35946 Ave neighs/atom = 309.879 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 : 733799 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 733799 -344.68512 -344.68512 131.40105 -459.18144 304.12658 549.258 -344.68512 0 733800 -344.68536 -344.68536 -134.97709 -144.38806 -49.875964 -210.66726 -344.68536 0 733900 -344.68712 -344.68712 3.4885575 1.0533788 4.0413491 5.3709447 -344.68712 0 734000 -344.68714 -344.68714 -0.33805825 -0.45852377 0.52188731 -1.0775383 -344.68714 0 734100 -344.68714 -344.68714 0.34040208 0.55195429 0.092324506 0.37692744 -344.68714 0 734200 -344.68714 -344.68714 -0.045387905 -0.037603767 -0.02877485 -0.069785098 -344.68714 0 734300 -344.68714 -344.68714 0.00030266787 -0.00089460022 -0.0036743281 0.0054769319 -344.68714 0 734400 -344.68714 -344.68714 0.00082662053 0.0010274612 0.00085280809 0.00059959226 -344.68714 0 734500 -344.68714 -344.68714 -4.2641766e-06 2.9993109e-05 -2.7300563e-05 -1.5485076e-05 -344.68714 0 734548 -344.68714 -344.68714 7.2389898e-05 -7.1704303e-06 0.00015762309 6.6717031e-05 -344.68714 0 Loop time of 16.2545 on 1 procs for 749 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -344.685120871 -344.687143138 -344.687143138 Force two-norm initial, final = 0.974868 2.12447e-07 Force max component initial, final = 0.673765 1.93341e-07 Final line search alpha, max atom move = 1 1.93341e-07 Iterations, force evaluations = 749 1498 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.424 | 14.424 | 14.424 | 0.0 | 88.74 Neigh | 0.78409 | 0.78409 | 0.78409 | 0.0 | 4.82 Comm | 0.36938 | 0.36938 | 0.36938 | 0.0 | 2.27 Output | 0.0003078 | 0.0003078 | 0.0003078 | 0.0 | 0.00 Modify | 0.0015614 | 0.0015614 | 0.0015614 | 0.0 | 0.01 Other | | 0.675 | | | 4.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5878 ave 5878 max 5878 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35918 ave 35918 max 35918 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35918 Ave neighs/atom = 309.638 Neighbor list builds = 122 Dangerous builds = 72 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 734548 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 734548 -344.60466 -344.60466 138.92846 -423.5039 269.93963 570.34964 -344.60466 0 734600 -344.60663 -344.60663 -23.82673 -8.4466424 -37.248907 -25.784642 -344.60663 0 734700 -344.60674 -344.60674 -0.68577391 -1.7671843 0.16651709 -0.45665453 -344.60674 0 734800 -344.60674 -344.60674 -1.0346641 -3.6356347 -0.93730653 1.4689488 -344.60674 0 734900 -344.60674 -344.60674 0.080516367 -0.054386405 -0.10419716 0.40013267 -344.60674 0 735000 -344.60674 -344.60674 0.22056607 0.60206784 0.17626465 -0.11663427 -344.60674 0 735100 -344.60674 -344.60674 0.005114796 0.041217614 -0.015117271 -0.010755955 -344.60674 0 735200 -344.60674 -344.60674 -0.00018256768 -0.0023169924 0.0022091712 -0.00043988178 -344.60674 0 735236 -344.60674 -344.60674 -0.0012362413 -0.00072390292 -0.0011574413 -0.0018273797 -344.60674 0 Loop time of 14.6543 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 = -344.604661978 -344.606739311 -344.606739311 Force two-norm initial, final = 0.954232 2.80678e-06 Force max component initial, final = 0.699737 2.2417e-06 Final line search alpha, max atom move = 1 2.2417e-06 Iterations, force evaluations = 688 1376 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.219 | 13.219 | 13.219 | 0.0 | 90.20 Neigh | 0.40022 | 0.40022 | 0.40022 | 0.0 | 2.73 Comm | 0.27201 | 0.27201 | 0.27201 | 0.0 | 1.86 Output | 0.00024915 | 0.00024915 | 0.00024915 | 0.0 | 0.00 Modify | 0.0014348 | 0.0014348 | 0.0014348 | 0.0 | 0.01 Other | | 0.7615 | | | 5.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5896 ave 5896 max 5896 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35906 ave 35906 max 35906 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35906 Ave neighs/atom = 309.534 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 : 735236 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 735236 -344.53132 -344.53132 125.95711 -375.19686 228.63532 524.43288 -344.53132 0 735300 -344.53299 -344.53299 -4.0404113 -16.374894 -1.0442201 5.2978807 -344.53299 0 735400 -344.53304 -344.53304 1.3843667 2.3368554 3.8487919 -2.0325474 -344.53304 0 735500 -344.53304 -344.53304 1.0334457 0.16077504 1.418557 1.521005 -344.53304 0 735600 -344.53304 -344.53304 -0.10361158 -0.60028775 0.64059183 -0.35113881 -344.53304 0 735700 -344.53304 -344.53304 -0.05448776 -0.2239482 0.13404891 -0.073563988 -344.53304 0 735800 -344.53304 -344.53304 0.57034593 1.2885991 0.02821353 0.39422512 -344.53304 0 735900 -344.53304 -344.53304 0.0074076984 0.026627697 0.016206367 -0.020610968 -344.53304 0 735959 -344.53304 -344.53304 -0.014331468 -0.022780247 0.0032207394 -0.023434895 -344.53304 0 Loop time of 15.7316 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 = -344.531324724 -344.533042153 -344.533042153 Force two-norm initial, final = 0.859945 6.56595e-05 Force max component initial, final = 0.643501 2.87527e-05 Final line search alpha, max atom move = 1 2.87527e-05 Iterations, force evaluations = 723 1446 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.883 | 13.883 | 13.883 | 0.0 | 88.25 Neigh | 0.90645 | 0.90645 | 0.90645 | 0.0 | 5.76 Comm | 0.39192 | 0.39192 | 0.39192 | 0.0 | 2.49 Output | 0.00024819 | 0.00024819 | 0.00024819 | 0.0 | 0.00 Modify | 0.0015726 | 0.0015726 | 0.0015726 | 0.0 | 0.01 Other | | 0.5481 | | | 3.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5889 ave 5889 max 5889 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35870 ave 35870 max 35870 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35870 Ave neighs/atom = 309.224 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 : 735959 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 735959 -344.4707 -344.4707 115.56501 -288.09547 183.79182 450.99869 -344.4707 0 736000 -344.47188 -344.47188 -0.25655612 6.9645064 -2.6825893 -5.0515855 -344.47188 0 736100 -344.47193 -344.47193 -1.5167152 1.2978493 -2.6832856 -3.1647093 -344.47193 0 736200 -344.47193 -344.47193 0.32032899 0.28323019 0.1182103 0.55954646 -344.47193 0 736300 -344.47193 -344.47193 1.2532449 0.79464173 0.83787512 2.1272178 -344.47193 0 736400 -344.47193 -344.47193 -0.037331493 -0.038547017 -0.035872568 -0.037574894 -344.47193 0 736500 -344.47193 -344.47193 -0.0014225695 0.0035765485 0.00067366485 -0.0085179219 -344.47193 0 736600 -344.47193 -344.47193 -2.1425286e-05 -1.0702534e-05 -6.1100162e-07 -5.2962323e-05 -344.47193 0 736678 -344.47193 -344.47193 -1.9826975e-06 -1.828153e-06 -1.7228258e-06 -2.3971135e-06 -344.47193 0 Loop time of 15.314 on 1 procs for 719 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -344.470701866 -344.471934922 -344.471934922 Force two-norm initial, final = 0.711635 4.4488e-09 Force max component initial, final = 0.553465 2.94138e-09 Final line search alpha, max atom move = 1 2.94138e-09 Iterations, force evaluations = 719 1438 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.74 | 13.74 | 13.74 | 0.0 | 89.72 Neigh | 0.50785 | 0.50785 | 0.50785 | 0.0 | 3.32 Comm | 0.22566 | 0.22566 | 0.22566 | 0.0 | 1.47 Output | 0.00032043 | 0.00032043 | 0.00032043 | 0.0 | 0.00 Modify | 0.0014818 | 0.0014818 | 0.0014818 | 0.0 | 0.01 Other | | 0.8391 | | | 5.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5889 ave 5889 max 5889 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35878 ave 35878 max 35878 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35878 Ave neighs/atom = 309.293 Neighbor list builds = 79 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 : 736678 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 736678 -344.42685 -344.42685 78.502428 -207.89452 127.18269 316.21911 -344.42685 0 736700 -344.42739 -344.42739 -0.87684245 -22.498927 23.450689 -3.5822891 -344.42739 0 736800 -344.42748 -344.42748 -1.8612661 -2.2739678 -3.2916574 -0.018173078 -344.42748 0 736900 -344.42748 -344.42748 -0.97223092 -1.2433206 -1.2157025 -0.45766965 -344.42748 0 737000 -344.42748 -344.42748 0.29671159 -0.13215757 -0.087425488 1.1097178 -344.42748 0 737100 -344.42748 -344.42748 0.066443145 -0.01504872 0.028520309 0.18585785 -344.42748 0 737200 -344.42748 -344.42748 0.019950149 0.0066602641 -0.010389324 0.063579508 -344.42748 0 737300 -344.42748 -344.42748 0.017555522 -0.02625615 -0.050820419 0.12974314 -344.42748 0 737400 -344.42748 -344.42748 -0.23103663 -0.20645158 -0.25237242 -0.23428587 -344.42748 0 737500 -344.42748 -344.42748 -0.027258493 -0.023898016 -0.041707586 -0.016169875 -344.42748 0 737600 -344.42748 -344.42748 -0.00012654983 0.00016079079 -0.0018811206 0.0013406803 -344.42748 0 737700 -344.42748 -344.42748 2.242222e-05 4.0875844e-05 -3.6715739e-05 6.3106555e-05 -344.42748 0 737800 -344.42748 -344.42748 -1.1861475e-09 -1.5509556e-08 4.7681312e-09 7.1829829e-09 -344.42748 0 737859 -344.42748 -344.42748 3.2907473e-09 -8.7259999e-10 -1.4699636e-09 1.2214806e-08 -344.42748 0 Loop time of 24.7031 on 1 procs for 1181 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -344.426853232 -344.427475978 -344.427475978 Force two-norm initial, final = 0.502788 2.34638e-11 Force max component initial, final = 0.388094 1.49904e-11 Final line search alpha, max atom move = 1 1.49904e-11 Iterations, force evaluations = 1181 2362 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.815 | 22.815 | 22.815 | 0.0 | 92.36 Neigh | 0.30738 | 0.30738 | 0.30738 | 0.0 | 1.24 Comm | 0.38526 | 0.38526 | 0.38526 | 0.0 | 1.56 Output | 0.00046325 | 0.00046325 | 0.00046325 | 0.0 | 0.00 Modify | 0.022862 | 0.022862 | 0.022862 | 0.0 | 0.09 Other | | 1.172 | | | 4.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5889 ave 5889 max 5889 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35874 ave 35874 max 35874 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35874 Ave neighs/atom = 309.259 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 : 737859 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 737859 -344.40215 -344.40215 36.757854 -122.93928 63.974699 169.23815 -344.40215 0 737900 -344.40234 -344.40234 1.4989068 4.0707534 0.97242945 -0.54646236 -344.40234 0 738000 -344.40235 -344.40235 -1.232504 -1.157823 -1.5502298 -0.98945909 -344.40235 0 738100 -344.40235 -344.40235 -2.2589871 -2.6297187 -1.9547877 -2.192455 -344.40235 0 738200 -344.40235 -344.40235 0.42580974 0.39828885 -0.042511147 0.92165151 -344.40235 0 738300 -344.40235 -344.40235 0.189965 -0.054828886 0.3520625 0.27266139 -344.40235 0 738400 -344.40235 -344.40235 0.027723728 0.051849007 0.053041069 -0.02171889 -344.40235 0 738432 -344.40235 -344.40235 0.040122774 0.057202697 0.008818062 0.054347564 -344.40235 0 Loop time of 12.2343 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 = -344.402150715 -344.402349486 -344.402349486 Force two-norm initial, final = 0.276004 0.000104726 Force max component initial, final = 0.207722 7.02181e-05 Final line search alpha, max atom move = 1 7.02181e-05 Iterations, force evaluations = 573 1146 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.065 | 11.065 | 11.065 | 0.0 | 90.44 Neigh | 0.32734 | 0.32734 | 0.32734 | 0.0 | 2.68 Comm | 0.2922 | 0.2922 | 0.2922 | 0.0 | 2.39 Output | 0.020575 | 0.020575 | 0.020575 | 0.0 | 0.17 Modify | 0.042055 | 0.042055 | 0.042055 | 0.0 | 0.34 Other | | 0.4873 | | | 3.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5889 ave 5889 max 5889 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35858 ave 35858 max 35858 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35858 Ave neighs/atom = 309.121 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 : 738432 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 738432 -344.39795 -344.39795 5.6108825 -21.39236 11.19734 27.027668 -344.39795 0 738500 -344.39797 -344.39797 0.52544165 -0.37518074 0.72876437 1.2227413 -344.39797 0 738600 -344.39797 -344.39797 0.039112922 0.66764947 -0.32732974 -0.22298096 -344.39797 0 738700 -344.39797 -344.39797 0.093715842 0.10443284 -0.16807843 0.34479311 -344.39797 0 738800 -344.39797 -344.39797 -0.0083443679 -0.012080028 -0.0018949573 -0.011058118 -344.39797 0 738900 -344.39797 -344.39797 -0.00055943427 -0.0015172375 0.0010312115 -0.0011922768 -344.39797 0 738927 -344.39797 -344.39797 3.5706499e-05 9.7837436e-06 0.00015723815 -5.9902393e-05 -344.39797 0 Loop time of 10.2839 on 1 procs for 495 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -344.397949235 -344.397966246 -344.397966246 Force two-norm initial, final = 0.0482099 7.2518e-07 Force max component initial, final = 0.0331751 1.93002e-07 Final line search alpha, max atom move = 1 1.93002e-07 Iterations, force evaluations = 495 990 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.3932 | 9.3932 | 9.3932 | 0.0 | 91.34 Neigh | 0.093128 | 0.093128 | 0.093128 | 0.0 | 0.91 Comm | 0.25121 | 0.25121 | 0.25121 | 0.0 | 2.44 Output | 0.0001781 | 0.0001781 | 0.0001781 | 0.0 | 0.00 Modify | 0.0010703 | 0.0010703 | 0.0010703 | 0.0 | 0.01 Other | | 0.5451 | | | 5.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5881 ave 5881 max 5881 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35846 ave 35846 max 35846 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35846 Ave neighs/atom = 309.017 Neighbor list builds = 10 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 738927 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 738927 -344.41437 -344.41437 -33.953019 70.478639 -43.516038 -128.82166 -344.41437 0 739000 -344.41447 -344.41447 -0.75889406 1.6596487 -3.3567174 -0.5796135 -344.41447 0 739100 -344.41447 -344.41447 -0.23446203 -0.28881082 -0.37580798 -0.03876729 -344.41447 0 739200 -344.41447 -344.41447 -0.021461567 0.42006668 0.042150474 -0.52660185 -344.41447 0 739300 -344.41447 -344.41447 0.21006056 0.40416363 0.033235329 0.19278271 -344.41447 0 739400 -344.41447 -344.41447 -0.051494661 -0.046758276 -0.043583092 -0.064142616 -344.41447 0 739500 -344.41447 -344.41447 -0.014575882 0.077581048 -0.062476532 -0.058832161 -344.41447 0 739557 -344.41447 -344.41447 0.05073576 0.07210001 0.065885404 0.014221866 -344.41447 0 Loop time of 13.0504 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 = -344.414369951 -344.414467314 -344.414467314 Force two-norm initial, final = 0.192928 0.000138484 Force max component initial, final = 0.158123 8.84927e-05 Final line search alpha, max atom move = 1 8.84927e-05 Iterations, force evaluations = 630 1260 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.991 | 11.991 | 11.991 | 0.0 | 91.89 Neigh | 0.075636 | 0.075636 | 0.075636 | 0.0 | 0.58 Comm | 0.24389 | 0.24389 | 0.24389 | 0.0 | 1.87 Output | 0.00021911 | 0.00021911 | 0.00021911 | 0.0 | 0.00 Modify | 0.001404 | 0.001404 | 0.001404 | 0.0 | 0.01 Other | | 0.7378 | | | 5.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5881 ave 5881 max 5881 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35838 ave 35838 max 35838 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35838 Ave neighs/atom = 308.948 Neighbor list builds = 16 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 739557 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 739557 -344.45073 -344.45073 -59.092968 173.72932 -96.748586 -254.25964 -344.45073 0 739600 -344.45112 -344.45112 -5.4411897 7.3518399 -15.237196 -8.4382128 -344.45112 0 739700 -344.45114 -344.45114 0.21768105 -0.67326761 1.1647486 0.16156215 -344.45114 0 739800 -344.45114 -344.45114 -0.89334114 -0.12172652 -0.61878816 -1.9395087 -344.45114 0 739900 -344.45114 -344.45114 0.076248542 0.075403818 0.090241062 0.063100745 -344.45114 0 740000 -344.45114 -344.45114 -0.0079317915 0.043393262 -0.025703775 -0.041484861 -344.45114 0 740100 -344.45114 -344.45114 0.0059873817 -0.028841575 0.052627859 -0.0058241393 -344.45114 0 740200 -344.45114 -344.45114 -9.8561551e-05 -0.001054628 0.00089132974 -0.00013238644 -344.45114 0 740300 -344.45114 -344.45114 -2.1580496e-09 -1.5735835e-06 1.1364123e-06 4.3069704e-07 -344.45114 0 740305 -344.45114 -344.45114 -8.0239619e-08 -4.8042203e-07 2.6487904e-07 -2.5175863e-08 -344.45114 0 Loop time of 15.8026 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 = -344.450726675 -344.451140157 -344.451140157 Force two-norm initial, final = 0.406371 7.00523e-10 Force max component initial, final = 0.312081 5.89574e-10 Final line search alpha, max atom move = 1 5.89574e-10 Iterations, force evaluations = 748 1496 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.09 | 14.09 | 14.09 | 0.0 | 89.17 Neigh | 0.47307 | 0.47307 | 0.47307 | 0.0 | 2.99 Comm | 0.37194 | 0.37194 | 0.37194 | 0.0 | 2.35 Output | 0.00029492 | 0.00029492 | 0.00029492 | 0.0 | 0.00 Modify | 0.0015893 | 0.0015893 | 0.0015893 | 0.0 | 0.01 Other | | 0.8653 | | | 5.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5880 ave 5880 max 5880 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35858 ave 35858 max 35858 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35858 Ave neighs/atom = 309.121 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 : 740305 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 740305 -344.50498 -344.50498 -88.779967 256.05745 -149.19485 -373.20251 -344.50498 0 740400 -344.50587 -344.50587 23.040637 32.052 19.104244 17.965667 -344.50587 0 740500 -344.50589 -344.50589 2.7267836 5.6573491 5.2583486 -2.735347 -344.50589 0 740600 -344.50589 -344.50589 0.27621084 0.99154858 0.53363292 -0.696549 -344.50589 0 740700 -344.50589 -344.50589 0.24426982 0.36633015 0.59440824 -0.22792895 -344.50589 0 740800 -344.50589 -344.50589 0.12844054 0.23326942 0.27669309 -0.1246409 -344.50589 0 740900 -344.50589 -344.50589 -0.0010447554 -0.012647455 0.0089359475 0.00057724153 -344.50589 0 741000 -344.50589 -344.50589 4.7852318e-05 5.9816972e-05 3.5716081e-07 8.3382821e-05 -344.50589 0 741100 -344.50589 -344.50589 1.7008311e-08 6.8703102e-09 4.8509386e-08 -4.3547637e-09 -344.50589 0 741141 -344.50589 -344.50589 -5.3803618e-09 1.0667462e-08 -6.3683232e-08 3.6874685e-08 -344.50589 0 Loop time of 18.1705 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 = -344.504978179 -344.505889066 -344.505889066 Force two-norm initial, final = 0.599848 9.26675e-11 Force max component initial, final = 0.458043 7.81591e-11 Final line search alpha, max atom move = 1 7.81591e-11 Iterations, force evaluations = 836 1672 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.112 | 16.112 | 16.112 | 0.0 | 88.67 Neigh | 0.81555 | 0.81555 | 0.81555 | 0.0 | 4.49 Comm | 0.31357 | 0.31357 | 0.31357 | 0.0 | 1.73 Output | 0.00028706 | 0.00028706 | 0.00028706 | 0.0 | 0.00 Modify | 0.022093 | 0.022093 | 0.022093 | 0.0 | 0.12 Other | | 0.907 | | | 4.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5879 ave 5879 max 5879 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35847 ave 35847 max 35847 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35847 Ave neighs/atom = 309.026 Neighbor list builds = 126 Dangerous builds = 76 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 741141 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 741141 -344.57374 -344.57374 -103.41419 346.44764 -192.53871 -464.1515 -344.57374 0 741200 -344.57516 -344.57516 1.2453986 1.0539489 3.3687054 -0.68645866 -344.57516 0 741300 -344.57521 -344.57521 1.0452602 0.67390488 -0.8361921 3.2980678 -344.57521 0 741400 -344.57521 -344.57521 0.15632341 1.6116554 0.45635416 -1.5990393 -344.57521 0 741500 -344.57521 -344.57521 0.0020806569 -0.068470529 0.14059006 -0.06587756 -344.57521 0 741600 -344.57521 -344.57521 -0.088376374 -0.25092617 -0.091305929 0.077102979 -344.57521 0 741700 -344.57521 -344.57521 -0.0072280744 -0.028046828 -0.011689644 0.018052248 -344.57521 0 741787 -344.57521 -344.57521 0.00066448667 -0.00047241384 -0.00034824369 0.0028141175 -344.57521 0 Loop time of 13.9958 on 1 procs for 646 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -344.573741933 -344.575214726 -344.575214726 Force two-norm initial, final = 0.767335 3.9727e-06 Force max component initial, final = 0.569606 3.454e-06 Final line search alpha, max atom move = 1 3.454e-06 Iterations, force evaluations = 646 1292 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.463 | 12.463 | 12.463 | 0.0 | 89.05 Neigh | 0.52729 | 0.52729 | 0.52729 | 0.0 | 3.77 Comm | 0.3108 | 0.3108 | 0.3108 | 0.0 | 2.22 Output | 0.00022864 | 0.00022864 | 0.00022864 | 0.0 | 0.00 Modify | 0.0014279 | 0.0014279 | 0.0014279 | 0.0 | 0.01 Other | | 0.6934 | | | 4.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5878 ave 5878 max 5878 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35886 ave 35886 max 35886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35886 Ave neighs/atom = 309.362 Neighbor list builds = 72 Dangerous builds = 44 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 741787 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 741787 -344.65228 -344.65228 -133.45277 388.18212 -242.81159 -545.72884 -344.65228 0 741800 -344.6538 -344.6538 -54.284889 -73.519644 -78.12937 -11.205653 -344.6538 0 741900 -344.6542 -344.6542 -1.5235001 -5.3810287 3.5837922 -2.7732637 -344.6542 0 742000 -344.6542 -344.6542 -0.12666768 0.46490692 0.37521457 -1.2201245 -344.6542 0 742100 -344.6542 -344.6542 -0.021538922 -0.10387047 0.0083722675 0.030881439 -344.6542 0 742198 -344.6542 -344.6542 -0.010924207 0.030193621 -0.0054815967 -0.057484646 -344.6542 0 Loop time of 9.00854 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 = -344.652284552 -344.65420054 -344.65420054 Force two-norm initial, final = 0.894504 8.95568e-05 Force max component initial, final = 0.669669 7.05475e-05 Final line search alpha, max atom move = 1 7.05475e-05 Iterations, force evaluations = 411 822 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.028 | 8.028 | 8.028 | 0.0 | 89.12 Neigh | 0.38171 | 0.38171 | 0.38171 | 0.0 | 4.24 Comm | 0.10817 | 0.10817 | 0.10817 | 0.0 | 1.20 Output | 0.020547 | 0.020547 | 0.020547 | 0.0 | 0.23 Modify | 0.00090265 | 0.00090265 | 0.00090265 | 0.0 | 0.01 Other | | 0.4692 | | | 5.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5886 ave 5886 max 5886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35886 ave 35886 max 35886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35886 Ave neighs/atom = 309.362 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 : 742198 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 742198 -344.73349 -344.73349 -129.76282 433.97358 -272.76588 -550.49614 -344.73349 0 742200 -344.73373 -344.73373 -79.382808 -145.76457 -76.214168 -16.169685 -344.73373 0 742300 -344.7355 -344.7355 -1.7263739 -1.4174969 -1.2159792 -2.5456457 -344.7355 0 742400 -344.73551 -344.73551 -2.5036317 -2.6966878 -1.9061208 -2.9080863 -344.73551 0 742500 -344.73551 -344.73551 -1.3157422 -0.81080991 -2.4641729 -0.67224388 -344.73551 0 742600 -344.73551 -344.73551 -0.039363919 -0.040106145 -0.047340438 -0.030645173 -344.73551 0 742700 -344.73551 -344.73551 0.0050761992 0.0053149037 0.0024708906 0.0074428032 -344.73551 0 742800 -344.73551 -344.73551 -0.00021966647 -0.00022872528 -0.00031957248 -0.00011070164 -344.73551 0 742900 -344.73551 -344.73551 1.3426843e-07 9.9453508e-07 1.3920967e-07 -7.3093946e-07 -344.73551 0 743000 -344.73551 -344.73551 3.2812067e-09 4.1040132e-08 -8.4630138e-09 -2.2733498e-08 -344.73551 0 743021 -344.73551 -344.73551 -1.5350696e-08 -1.6472807e-08 1.3932265e-08 -4.3511545e-08 -344.73551 0 Loop time of 17.6587 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 = -344.733486213 -344.73551478 -344.73551478 Force two-norm initial, final = 0.943146 6.72587e-11 Force max component initial, final = 0.675422 5.33919e-11 Final line search alpha, max atom move = 1 5.33919e-11 Iterations, force evaluations = 823 1646 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.79 | 15.79 | 15.79 | 0.0 | 89.42 Neigh | 0.67895 | 0.67895 | 0.67895 | 0.0 | 3.84 Comm | 0.4211 | 0.4211 | 0.4211 | 0.0 | 2.38 Output | 0.00034857 | 0.00034857 | 0.00034857 | 0.0 | 0.00 Modify | 0.0018394 | 0.0018394 | 0.0018394 | 0.0 | 0.01 Other | | 0.766 | | | 4.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5878 ave 5878 max 5878 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35894 ave 35894 max 35894 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35894 Ave neighs/atom = 309.431 Neighbor list builds = 97 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 : 743021 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 743021 -344.80837 -344.80837 -111.49211 447.48077 -291.17521 -490.7819 -344.80837 0 743100 -344.81007 -344.81007 -1.2787687 -40.129966 23.530036 12.763624 -344.81007 0 743200 -344.8101 -344.8101 -2.5454643 -2.153556 -3.9247492 -1.5580877 -344.8101 0 743300 -344.8101 -344.8101 -0.1466389 -0.17045583 -0.15507582 -0.11438504 -344.8101 0 743400 -344.8101 -344.8101 0.013882173 -0.013907359 0.026832392 0.028721487 -344.8101 0 743500 -344.8101 -344.8101 0.043222648 0.031557708 0.046094043 0.052016195 -344.8101 0 743600 -344.8101 -344.8101 0.0032497421 0.013064444 0.0028201172 -0.0061353345 -344.8101 0 743700 -344.8101 -344.8101 0.0054274745 0.012167751 -0.011348469 0.015463141 -344.8101 0 743706 -344.8101 -344.8101 0.038355445 0.059272291 0.029952066 0.025841977 -344.8101 0 Loop time of 14.6909 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 = -344.808368728 -344.810100237 -344.810100237 Force two-norm initial, final = 0.907347 0.000102822 Force max component initial, final = 0.60207 7.268e-05 Final line search alpha, max atom move = 1 7.268e-05 Iterations, force evaluations = 685 1370 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.181 | 13.181 | 13.181 | 0.0 | 89.72 Neigh | 0.59614 | 0.59614 | 0.59614 | 0.0 | 4.06 Comm | 0.2081 | 0.2081 | 0.2081 | 0.0 | 1.42 Output | 0.00029397 | 0.00029397 | 0.00029397 | 0.0 | 0.00 Modify | 0.0014677 | 0.0014677 | 0.0014677 | 0.0 | 0.01 Other | | 0.7037 | | | 4.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5878 ave 5878 max 5878 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35878 ave 35878 max 35878 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35878 Ave neighs/atom = 309.293 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 : 743706 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 743706 -344.86653 -344.86653 -85.506724 440.53526 -316.3463 -380.70913 -344.86653 0 743800 -344.86765 -344.86765 -3.3174823 -4.0544236 -6.6541943 0.75617092 -344.86765 0 743900 -344.86765 -344.86765 2.3970031 2.4742263 0.73523967 3.9815435 -344.86765 0 744000 -344.86765 -344.86765 -0.11471691 -0.29325169 -0.44614959 0.39525055 -344.86765 0 744100 -344.86765 -344.86765 -0.0011240055 0.037083471 -0.026164947 -0.014290541 -344.86765 0 744147 -344.86765 -344.86765 0.0016550745 0.0014117778 0.0042507328 -0.00069728718 -344.86765 0 Loop time of 9.51074 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 = -344.86653315 -344.867653663 -344.867653663 Force two-norm initial, final = 0.824635 5.65702e-06 Force max component initial, final = 0.540363 5.21474e-06 Final line search alpha, max atom move = 1 5.21474e-06 Iterations, force evaluations = 441 882 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.52 | 8.52 | 8.52 | 0.0 | 89.58 Neigh | 0.45043 | 0.45043 | 0.45043 | 0.0 | 4.74 Comm | 0.14224 | 0.14224 | 0.14224 | 0.0 | 1.50 Output | 0.000139 | 0.000139 | 0.000139 | 0.0 | 0.00 Modify | 0.00094223 | 0.00094223 | 0.00094223 | 0.0 | 0.01 Other | | 0.3969 | | | 4.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5878 ave 5878 max 5878 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35882 ave 35882 max 35882 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35882 Ave neighs/atom = 309.328 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 : 744147 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 744147 -344.89732 -344.89732 -49.683243 386.93065 -329.30001 -206.68037 -344.89732 0 744200 -344.89773 -344.89773 -13.971855 -0.9801702 -7.2815214 -33.653873 -344.89773 0 744300 -344.89774 -344.89774 -0.91447671 -1.3523355 -1.4700728 0.078978151 -344.89774 0 744400 -344.89774 -344.89774 -0.23196255 0.29797681 1.1807957 -2.1746601 -344.89774 0 744500 -344.89774 -344.89774 0.70296251 2.268443 -0.197078 0.037522578 -344.89774 0 744600 -344.89774 -344.89774 -0.027538364 -0.051991006 0.067583632 -0.098207719 -344.89774 0 744700 -344.89774 -344.89774 -0.00082857897 0.0065607022 0.0022526455 -0.011299085 -344.89774 0 744800 -344.89774 -344.89774 -5.0750348e-05 0.00029855168 0.00015925749 -0.00061006021 -344.89774 0 744900 -344.89774 -344.89774 2.4774748e-08 2.5109022e-06 -2.3883923e-06 -4.8185671e-08 -344.89774 0 744948 -344.89774 -344.89774 -6.0121312e-08 -6.3088276e-08 -8.3120298e-08 -3.4155363e-08 -344.89774 0 Loop time of 16.8105 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 = -344.89731964 -344.897744995 -344.897744995 Force two-norm initial, final = 0.677151 1.51563e-10 Force max component initial, final = 0.474566 1.01966e-10 Final line search alpha, max atom move = 1 1.01966e-10 Iterations, force evaluations = 801 1602 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.517 | 15.517 | 15.517 | 0.0 | 92.30 Neigh | 0.39145 | 0.39145 | 0.39145 | 0.0 | 2.33 Comm | 0.21225 | 0.21225 | 0.21225 | 0.0 | 1.26 Output | 0.00031638 | 0.00031638 | 0.00031638 | 0.0 | 0.00 Modify | 0.001689 | 0.001689 | 0.001689 | 0.0 | 0.01 Other | | 0.688 | | | 4.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5878 ave 5878 max 5878 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35862 ave 35862 max 35862 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35862 Ave neighs/atom = 309.155 Neighbor list builds = 50 Dangerous builds = 28 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 744948 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 744948 -344.89133 -344.89133 7.3397886 303.45544 -316.48637 35.050296 -344.89133 0 745000 -344.89146 -344.89146 -10.66512 -9.8070923 -19.06248 -3.1257877 -344.89146 0 745100 -344.89147 -344.89147 -2.0068884 -1.1187033 -2.2458832 -2.6560788 -344.89147 0 745200 -344.89147 -344.89147 0.86419314 -0.67612541 2.0031624 1.2655424 -344.89147 0 745300 -344.89147 -344.89147 -0.27999762 -0.41726618 -0.10635236 -0.31637431 -344.89147 0 745400 -344.89147 -344.89147 -0.038335251 0.049939984 -0.12873045 -0.036215287 -344.89147 0 745500 -344.89147 -344.89147 0.0070796632 -0.061046402 0.068428742 0.01385665 -344.89147 0 745584 -344.89147 -344.89147 0.002391728 0.020324254 -0.017400463 0.0042513933 -344.89147 0 Loop time of 13.3651 on 1 procs for 636 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -344.891333014 -344.891467186 -344.891467186 Force two-norm initial, final = 0.540352 5.13822e-05 Force max component initial, final = 0.388147 2.49208e-05 Final line search alpha, max atom move = 1 2.49208e-05 Iterations, force evaluations = 636 1272 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.097 | 12.097 | 12.097 | 0.0 | 90.51 Neigh | 0.1679 | 0.1679 | 0.1679 | 0.0 | 1.26 Comm | 0.31794 | 0.31794 | 0.31794 | 0.0 | 2.38 Output | 0.00023699 | 0.00023699 | 0.00023699 | 0.0 | 0.00 Modify | 0.0014381 | 0.0014381 | 0.0014381 | 0.0 | 0.01 Other | | 0.7804 | | | 5.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5878 ave 5878 max 5878 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35870 ave 35870 max 35870 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35870 Ave neighs/atom = 309.224 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 : 745584 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 745584 -344.84325 -344.84325 73.235281 189.64486 -286.14317 316.20415 -344.84325 0 745600 -344.84388 -344.84388 5.9642689 3.0634436 10.523471 4.3058918 -344.84388 0 745700 -344.84398 -344.84398 -3.0207808 -3.5314938 -5.5539351 0.023086607 -344.84398 0 745800 -344.84398 -344.84398 -1.1605986 -1.410765 -0.73524514 -1.3357857 -344.84398 0 745900 -344.84398 -344.84398 -1.1586939 -2.3397546 -1.0950924 -0.041234675 -344.84398 0 746000 -344.84398 -344.84398 0.041951407 0.077218612 0.0017928372 0.046842772 -344.84398 0 746100 -344.84398 -344.84398 -0.0001145715 -4.2983507e-05 0.00011905085 -0.00041978184 -344.84398 0 746200 -344.84398 -344.84398 2.2975632e-08 -1.6592026e-07 9.0947436e-11 2.3475621e-07 -344.84398 0 746245 -344.84398 -344.84398 2.9882162e-07 2.2582845e-07 2.985932e-07 3.7204321e-07 -344.84398 0 Loop time of 14.198 on 1 procs for 661 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -344.843251832 -344.843983809 -344.843983809 Force two-norm initial, final = 0.584709 6.54805e-10 Force max component initial, final = 0.387803 4.56253e-10 Final line search alpha, max atom move = 1 4.56253e-10 Iterations, force evaluations = 661 1322 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.572 | 12.572 | 12.572 | 0.0 | 88.55 Neigh | 0.53526 | 0.53526 | 0.53526 | 0.0 | 3.77 Comm | 0.3569 | 0.3569 | 0.3569 | 0.0 | 2.51 Output | 0.020659 | 0.020659 | 0.020659 | 0.0 | 0.15 Modify | 0.0014424 | 0.0014424 | 0.0014424 | 0.0 | 0.01 Other | | 0.7114 | | | 5.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5880 ave 5880 max 5880 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35878 ave 35878 max 35878 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35878 Ave neighs/atom = 309.293 Neighbor list builds = 80 Dangerous builds = 45 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 746245 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 746245 -344.75356 -344.75356 148.31393 72.577055 -245.71045 618.07519 -344.75356 0 746300 -344.75581 -344.75581 4.8768375 -7.4784469 14.792125 7.3168341 -344.75581 0 746400 -344.75596 -344.75596 -1.092734 -0.80145766 -3.8434207 1.3666763 -344.75596 0 746500 -344.75597 -344.75597 -2.4246702 -2.8501211 -3.4332163 -0.99067309 -344.75597 0 746600 -344.75597 -344.75597 0.11805831 0.10638169 0.31017591 -0.062382684 -344.75597 0 746700 -344.75597 -344.75597 0.24681092 0.4034661 0.43127152 -0.094304868 -344.75597 0 746800 -344.75597 -344.75597 -0.018707914 0.13841577 -0.021257069 -0.17328244 -344.75597 0 746900 -344.75597 -344.75597 0.0063728577 0.010465887 0.031715072 -0.023062385 -344.75597 0 747000 -344.75597 -344.75597 -0.00015813498 -0.00027897405 7.2262589e-05 -0.00026769346 -344.75597 0 747100 -344.75597 -344.75597 -1.1563254e-07 -2.5171106e-07 -8.6808607e-08 -8.3779435e-09 -344.75597 0 747163 -344.75597 -344.75597 1.9819555e-08 1.5189407e-08 -2.90396e-09 4.7173218e-08 -344.75597 0 Loop time of 19.6055 on 1 procs for 918 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -344.753562045 -344.755969388 -344.755969388 Force two-norm initial, final = 0.850253 6.21117e-11 Force max component initial, final = 0.758084 5.78515e-11 Final line search alpha, max atom move = 1 5.78515e-11 Iterations, force evaluations = 918 1836 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.681 | 17.681 | 17.681 | 0.0 | 90.18 Neigh | 0.57756 | 0.57756 | 0.57756 | 0.0 | 2.95 Comm | 0.41484 | 0.41484 | 0.41484 | 0.0 | 2.12 Output | 0.0003233 | 0.0003233 | 0.0003233 | 0.0 | 0.00 Modify | 0.022221 | 0.022221 | 0.022221 | 0.0 | 0.11 Other | | 0.91 | | | 4.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5881 ave 5881 max 5881 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35878 ave 35878 max 35878 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35878 Ave neighs/atom = 309.293 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 : 747163 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 747163 -344.62854 -344.62854 207.14475 -51.246827 -198.21561 870.89669 -344.62854 0 747200 -344.63285 -344.63285 -25.014343 26.24099 -83.958653 -17.325367 -344.63285 0 747300 -344.63318 -344.63318 6.9767624 6.8766777 6.3448015 7.708808 -344.63318 0 747400 -344.6332 -344.6332 -0.46229235 -3.850982 3.1832532 -0.7191483 -344.6332 0 747500 -344.6332 -344.6332 0.063859418 -0.52256608 0.74377336 -0.029629035 -344.6332 0 747600 -344.6332 -344.6332 0.1501008 0.26047099 -0.061409433 0.25124083 -344.6332 0 747700 -344.6332 -344.6332 -0.1198385 -0.16108086 -0.10081149 -0.097623161 -344.6332 0 747800 -344.6332 -344.6332 -0.1132024 0.046389689 -0.14451447 -0.2414824 -344.6332 0 747900 -344.6332 -344.6332 0.04148781 0.23217217 -0.2005702 0.092861453 -344.6332 0 748000 -344.6332 -344.6332 1.4630346e-05 0.00029742065 0.00022506077 -0.00047859038 -344.6332 0 748100 -344.6332 -344.6332 -3.7415874e-06 -0.00011175878 0.00012162488 -2.1090859e-05 -344.6332 0 748200 -344.6332 -344.6332 -1.5484794e-06 -1.3306299e-06 -1.7199178e-06 -1.5948906e-06 -344.6332 0 748279 -344.6332 -344.6332 1.1592865e-08 -7.771219e-08 7.4910251e-08 3.7580535e-08 -344.6332 0 Loop time of 23.7642 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 = -344.628536169 -344.633200141 -344.633200141 Force two-norm initial, final = 1.14141 1.57393e-10 Force max component initial, final = 1.06834 9.53603e-11 Final line search alpha, max atom move = 1 9.53603e-11 Iterations, force evaluations = 1116 2232 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.026 | 21.026 | 21.026 | 0.0 | 88.48 Neigh | 0.82144 | 0.82144 | 0.82144 | 0.0 | 3.46 Comm | 0.39597 | 0.39597 | 0.39597 | 0.0 | 1.67 Output | 0.00041604 | 0.00041604 | 0.00041604 | 0.0 | 0.00 Modify | 0.0228 | 0.0228 | 0.0228 | 0.0 | 0.10 Other | | 1.498 | | | 6.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5890 ave 5890 max 5890 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35866 ave 35866 max 35866 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35866 Ave neighs/atom = 309.19 Neighbor list builds = 116 Dangerous builds = 70 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 748279 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 748279 -344.47844 -344.47844 253.25574 -157.98185 -163.79562 1081.5447 -344.47844 0 748300 -344.48456 -344.48456 57.623082 2.9015791 45.638947 124.32872 -344.48456 0 748400 -344.48526 -344.48526 4.1908914 3.7944973 5.6677391 3.1104378 -344.48526 0 748500 -344.48529 -344.48529 -0.48971659 4.9469205 -0.97554504 -5.4405252 -344.48529 0 748600 -344.48529 -344.48529 -0.041872285 0.55920269 -0.52462555 -0.16019399 -344.48529 0 748700 -344.48529 -344.48529 0.093328086 -0.064106685 0.13239907 0.21169187 -344.48529 0 748800 -344.48529 -344.48529 0.021208507 0.042321623 -0.10086364 0.12216754 -344.48529 0 748900 -344.48529 -344.48529 -0.0055612444 -8.5325513e-05 -0.0013251479 -0.01527326 -344.48529 0 749000 -344.48529 -344.48529 -0.0003571397 -0.00037604309 -0.00035893557 -0.00033644044 -344.48529 0 749100 -344.48529 -344.48529 -1.8223223e-07 -3.9845861e-06 -1.4095882e-06 4.8474776e-06 -344.48529 0 749200 -344.48529 -344.48529 3.193717e-10 -5.5164438e-09 -1.5015811e-09 7.97614e-09 -344.48529 0 749263 -344.48529 -344.48529 -1.8719958e-08 -8.0924249e-09 -1.4427768e-08 -3.3639682e-08 -344.48529 0 Loop time of 21.3676 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 = -344.478436331 -344.485288516 -344.485288516 Force two-norm initial, final = 1.40931 4.68996e-11 Force max component initial, final = 1.32703 4.12673e-11 Final line search alpha, max atom move = 1 4.12673e-11 Iterations, force evaluations = 984 1968 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.74 | 18.74 | 18.74 | 0.0 | 87.70 Neigh | 1.0952 | 1.0952 | 1.0952 | 0.0 | 5.13 Comm | 0.35029 | 0.35029 | 0.35029 | 0.0 | 1.64 Output | 0.00036383 | 0.00036383 | 0.00036383 | 0.0 | 0.00 Modify | 0.0021219 | 0.0021219 | 0.0021219 | 0.0 | 0.01 Other | | 1.18 | | | 5.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5890 ave 5890 max 5890 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35838 ave 35838 max 35838 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35838 Ave neighs/atom = 308.948 Neighbor list builds = 154 Dangerous builds = 103 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 749263 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 749263 -344.31453 -344.31453 284.32598 -236.63439 -126.48223 1216.0946 -344.31453 0 749300 -344.32236 -344.32236 -33.321768 -192.5443 -93.261562 185.84056 -344.32236 0 749400 -344.32286 -344.32286 -0.41684465 -4.832087 1.2802036 2.3013495 -344.32286 0 749500 -344.32288 -344.32288 -1.4682469 -1.1276332 -3.2862186 0.0091110091 -344.32288 0 749600 -344.32288 -344.32288 -1.0478131 -0.98690062 -0.86998369 -1.2865551 -344.32288 0 749700 -344.32288 -344.32288 -0.51301943 -1.0280233 -0.38666462 -0.12437033 -344.32288 0 749800 -344.32288 -344.32288 0.018521762 0.043817661 0.035559844 -0.023812217 -344.32288 0 749900 -344.32288 -344.32288 -0.020206007 -0.038807077 -0.014232715 -0.0075782281 -344.32288 0 750000 -344.32288 -344.32288 -3.886396e-05 2.3746761e-05 -0.0001763919 3.6053262e-05 -344.32288 0 750038 -344.32288 -344.32288 -4.1878236e-05 -3.9858409e-05 -3.9344271e-05 -4.6432029e-05 -344.32288 0 Loop time of 16.6596 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 = -344.314528853 -344.322877545 -344.322877545 Force two-norm initial, final = 1.58667 1.30416e-07 Force max component initial, final = 1.49253 5.69762e-08 Final line search alpha, max atom move = 1 5.69762e-08 Iterations, force evaluations = 775 1550 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.783 | 14.783 | 14.783 | 0.0 | 88.73 Neigh | 0.57585 | 0.57585 | 0.57585 | 0.0 | 3.46 Comm | 0.33281 | 0.33281 | 0.33281 | 0.0 | 2.00 Output | 0.00029373 | 0.00029373 | 0.00029373 | 0.0 | 0.00 Modify | 0.017958 | 0.017958 | 0.017958 | 0.0 | 0.11 Other | | 0.9501 | | | 5.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5890 ave 5890 max 5890 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35802 ave 35802 max 35802 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35802 Ave neighs/atom = 308.638 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 : 750038 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 750038 -344.14756 -344.14756 286.43952 -300.09328 -97.262682 1256.6745 -344.14756 0 750100 -344.15609 -344.15609 -43.237208 -13.182405 -151.81603 35.286815 -344.15609 0 750200 -344.15632 -344.15632 -5.1165037 -5.7953539 -2.8385985 -6.7155587 -344.15632 0 750300 -344.15633 -344.15633 -4.0919864 -3.2877044 -4.2460534 -4.7422015 -344.15633 0 750400 -344.15633 -344.15633 -1.4493211 -2.2309267 -4.4290871 2.3120504 -344.15633 0 750500 -344.15633 -344.15633 -0.080588301 -0.090624855 -0.30596051 0.15482046 -344.15633 0 750600 -344.15633 -344.15633 0.035526481 0.026888857 -0.052003013 0.1316936 -344.15633 0 750700 -344.15633 -344.15633 0.041356345 0.025049505 0.046630564 0.052388966 -344.15633 0 750800 -344.15633 -344.15633 0.0033831621 0.014099867 0.0038748839 -0.0078252644 -344.15633 0 750853 -344.15633 -344.15633 -0.0035370513 -0.0039298094 -0.0038103042 -0.0028710403 -344.15633 0 Loop time of 17.8205 on 1 procs for 815 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -344.147561843 -344.156328528 -344.156328528 Force two-norm initial, final = 1.65028 1.05917e-05 Force max component initial, final = 1.54283 4.82733e-06 Final line search alpha, max atom move = 1 4.82733e-06 Iterations, force evaluations = 815 1630 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.551 | 15.551 | 15.551 | 0.0 | 87.26 Neigh | 1.0365 | 1.0365 | 1.0365 | 0.0 | 5.82 Comm | 0.38837 | 0.38837 | 0.38837 | 0.0 | 2.18 Output | 0.00030327 | 0.00030327 | 0.00030327 | 0.0 | 0.00 Modify | 0.0016859 | 0.0016859 | 0.0016859 | 0.0 | 0.01 Other | | 0.8427 | | | 4.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5890 ave 5890 max 5890 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35799 ave 35799 max 35799 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35799 Ave neighs/atom = 308.612 Neighbor list builds = 151 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 : 750853 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 750853 -344.11688 -344.11688 71.245997 4.0215301 -80.522668 290.23913 -344.11688 0 750900 -344.11734 -344.11734 -13.597856 -6.5468073 -13.733668 -20.513092 -344.11734 0 751000 -344.11736 -344.11736 1.71443 3.6972409 0.013337978 1.4327112 -344.11736 0 751100 -344.11736 -344.11736 0.027715685 0.36028105 -0.0042393193 -0.27289467 -344.11736 0 751200 -344.11736 -344.11736 0.58088089 0.69264897 0.56864834 0.48134537 -344.11736 0 751300 -344.11736 -344.11736 -0.011200311 -0.058654416 0.061586849 -0.036533366 -344.11736 0 751400 -344.11736 -344.11736 0.032914779 0.069453108 0.015480366 0.013810862 -344.11736 0 751500 -344.11736 -344.11736 -0.012423763 -0.011289756 -0.033922381 0.0079408474 -344.11736 0 751600 -344.11736 -344.11736 -0.0023973755 -0.0020869499 -0.0028600489 -0.0022451276 -344.11736 0 751700 -344.11736 -344.11736 -1.9840883e-06 -6.8714873e-05 5.797288e-05 4.7897282e-06 -344.11736 0 751800 -344.11736 -344.11736 -2.442063e-08 -3.2732894e-08 -2.6107817e-08 -1.4421178e-08 -344.11736 0 751816 -344.11736 -344.11736 3.8428952e-08 6.5220563e-08 7.279618e-08 -2.2729886e-08 -344.11736 0 Loop time of 20.4979 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 = -344.116881335 -344.117360465 -344.117360465 Force two-norm initial, final = 0.383361 1.25153e-10 Force max component initial, final = 0.356447 8.94127e-11 Final line search alpha, max atom move = 1 8.94127e-11 Iterations, force evaluations = 963 1926 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.427 | 18.427 | 18.427 | 0.0 | 89.90 Neigh | 0.60908 | 0.60908 | 0.60908 | 0.0 | 2.97 Comm | 0.40918 | 0.40918 | 0.40918 | 0.0 | 2.00 Output | 0.00037098 | 0.00037098 | 0.00037098 | 0.0 | 0.00 Modify | 0.0020111 | 0.0020111 | 0.0020111 | 0.0 | 0.01 Other | | 1.05 | | | 5.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5890 ave 5890 max 5890 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35795 ave 35795 max 35795 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35795 Ave neighs/atom = 308.578 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 : 751816 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 751816 -343.94249 -343.94249 296.46311 -326.17898 -66.460123 1282.0284 -343.94249 0 751900 -343.9512 -343.9512 3.2990388 2.5369391 -2.8694699 10.229647 -343.9512 0 752000 -343.95131 -343.95131 0.63513446 0.45520317 -0.77058286 2.2207831 -343.95131 0 752100 -343.95131 -343.95131 2.4571256 4.6741711 2.2159148 0.48129077 -343.95131 0 752200 -343.95131 -343.95131 0.3148593 0.35480791 0.27799212 0.31177787 -343.95131 0 752300 -343.95131 -343.95131 -0.043604127 -0.043720017 -0.067434259 -0.019658105 -343.95131 0 752379 -343.95131 -343.95131 -0.0071236054 -0.0092374311 -0.0080545442 -0.004078841 -343.95131 0 Loop time of 12.1135 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 = -343.942487601 -343.951307123 -343.951307123 Force two-norm initial, final = 1.6858 2.0794e-05 Force max component initial, final = 1.57461 1.13521e-05 Final line search alpha, max atom move = 1 1.13521e-05 Iterations, force evaluations = 563 1126 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.771 | 10.771 | 10.771 | 0.0 | 88.92 Neigh | 0.59843 | 0.59843 | 0.59843 | 0.0 | 4.94 Comm | 0.2372 | 0.2372 | 0.2372 | 0.0 | 1.96 Output | 0.00018477 | 0.00018477 | 0.00018477 | 0.0 | 0.00 Modify | 0.0012357 | 0.0012357 | 0.0012357 | 0.0 | 0.01 Other | | 0.5051 | | | 4.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5890 ave 5890 max 5890 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35803 ave 35803 max 35803 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35803 Ave neighs/atom = 308.647 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 : 752379 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 752379 -343.79059 -343.79059 275.45645 -327.1275 -45.505666 1199.0025 -343.79059 0 752400 -343.79721 -343.79721 -13.570455 -26.782466 14.553883 -28.482782 -343.79721 0 752500 -343.79815 -343.79815 -6.9927756 -5.8983637 -15.682229 0.60226585 -343.79815 0 752600 -343.79815 -343.79815 -0.80075801 -1.2624006 0.81808264 -1.957956 -343.79815 0 752700 -343.79816 -343.79816 -1.1250199 -3.1578159 -1.3956228 1.1783789 -343.79816 0 752800 -343.79816 -343.79816 0.025664411 0.27654634 0.10920648 -0.30875959 -343.79816 0 752900 -343.79816 -343.79816 0.074041333 0.050331224 0.047692404 0.12410037 -343.79816 0 753000 -343.79816 -343.79816 -0.080769969 -0.028685862 -0.060319774 -0.15330427 -343.79816 0 753100 -343.79816 -343.79816 0.0018164346 0.0017843829 -0.00023802536 0.0039029462 -343.79816 0 753200 -343.79816 -343.79816 2.2697342e-06 2.4125274e-05 -1.824625e-05 9.3017869e-07 -343.79816 0 753300 -343.79816 -343.79816 1.2947813e-07 8.0191245e-08 6.9755502e-08 2.3848765e-07 -343.79816 0 753400 -343.79816 -343.79816 -7.3286504e-09 2.6198564e-08 -9.243667e-09 -3.8940849e-08 -343.79816 0 753434 -343.79816 -343.79816 -9.6754338e-09 -4.7332332e-09 -1.0932531e-08 -1.3360538e-08 -343.79816 0 Loop time of 22.352 on 1 procs for 1055 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.790593476 -343.798156367 -343.798156367 Force two-norm initial, final = 1.58175 2.24958e-11 Force max component initial, final = 1.47316 1.64135e-11 Final line search alpha, max atom move = 1 1.64135e-11 Iterations, force evaluations = 1055 2110 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.13 | 20.13 | 20.13 | 0.0 | 90.06 Neigh | 0.51762 | 0.51762 | 0.51762 | 0.0 | 2.32 Comm | 0.45045 | 0.45045 | 0.45045 | 0.0 | 2.02 Output | 0.00040221 | 0.00040221 | 0.00040221 | 0.0 | 0.00 Modify | 0.022727 | 0.022727 | 0.022727 | 0.0 | 0.10 Other | | 1.231 | | | 5.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5889 ave 5889 max 5889 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35783 ave 35783 max 35783 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35783 Ave neighs/atom = 308.474 Neighbor list builds = 85 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 : 753434 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 753434 -343.65676 -343.65676 242.44977 -314.62424 -30.439412 1072.413 -343.65676 0 753500 -343.66262 -343.66262 9.3614748 6.8975213 18.767023 2.4198799 -343.66262 0 753600 -343.66276 -343.66276 1.2704022 -0.25957929 -0.035551039 4.106337 -343.66276 0 753700 -343.66276 -343.66276 4.7050038 5.1977237 5.9002531 3.0170344 -343.66276 0 753800 -343.66276 -343.66276 -0.15933071 -0.59909752 0.19794667 -0.07684129 -343.66276 0 753900 -343.66276 -343.66276 -0.063075807 0.016890959 -0.048242287 -0.15787609 -343.66276 0 754000 -343.66276 -343.66276 -0.014111541 -0.031884338 -0.013679254 0.0032289679 -343.66276 0 754100 -343.66276 -343.66276 -0.0015770402 -0.0014623617 -0.011610998 0.0083422395 -343.66276 0 754200 -343.66276 -343.66276 -1.8222728e-05 3.4114476e-05 -5.4326124e-05 -3.4456536e-05 -343.66276 0 754300 -343.66276 -343.66276 -3.7205515e-08 -3.9483616e-08 -2.3543109e-08 -4.8589819e-08 -343.66276 0 754318 -343.66276 -343.66276 -8.6947658e-09 1.0996928e-08 -1.3733351e-08 -2.3347875e-08 -343.66276 0 Loop time of 18.8149 on 1 procs for 884 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.656759553 -343.662761305 -343.662761305 Force two-norm initial, final = 1.42098 3.64067e-11 Force max component initial, final = 1.31807 2.86935e-11 Final line search alpha, max atom move = 1 2.86935e-11 Iterations, force evaluations = 884 1768 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.863 | 16.863 | 16.863 | 0.0 | 89.62 Neigh | 0.70349 | 0.70349 | 0.70349 | 0.0 | 3.74 Comm | 0.26934 | 0.26934 | 0.26934 | 0.0 | 1.43 Output | 0.00034213 | 0.00034213 | 0.00034213 | 0.0 | 0.00 Modify | 0.0019326 | 0.0019326 | 0.0019326 | 0.0 | 0.01 Other | | 0.9773 | | | 5.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5880 ave 5880 max 5880 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35772 ave 35772 max 35772 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35772 Ave neighs/atom = 308.379 Neighbor list builds = 90 Dangerous builds = 53 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 754318 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 754318 -343.54368 -343.54368 214.22855 -269.38704 -13.764649 925.83733 -343.54368 0 754400 -343.54798 -343.54798 3.4023979 2.4412419 4.5301943 3.2357576 -343.54798 0 754500 -343.54802 -343.54802 2.4953866 -0.014048697 3.5317278 3.9684807 -343.54802 0 754600 -343.54803 -343.54803 -0.73705636 -1.2886035 -1.2614598 0.33889418 -343.54803 0 754700 -343.54803 -343.54803 -1.0457053 -1.8545817 -0.8639933 -0.41854088 -343.54803 0 754800 -343.54803 -343.54803 0.026197201 0.011340548 0.032056551 0.035194505 -343.54803 0 754900 -343.54803 -343.54803 -0.0023752398 0.042896428 0.0001348562 -0.050157003 -343.54803 0 755000 -343.54803 -343.54803 -0.0066902851 -0.036968972 -0.0098998952 0.026798012 -343.54803 0 755100 -343.54803 -343.54803 0.0034390693 0.0092205701 -0.0023139312 0.0034105689 -343.54803 0 755200 -343.54803 -343.54803 2.4789148e-07 -6.7071449e-07 1.1975551e-07 1.2946334e-06 -343.54803 0 755249 -343.54803 -343.54803 -2.0162883e-06 -1.1126927e-05 4.5498716e-06 5.281901e-07 -343.54803 0 Loop time of 19.9657 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 = -343.543678262 -343.548026853 -343.548026853 Force two-norm initial, final = 1.22474 1.49404e-08 Force max component initial, final = 1.13828 1.36858e-08 Final line search alpha, max atom move = 1 1.36858e-08 Iterations, force evaluations = 931 1862 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.651 | 17.651 | 17.651 | 0.0 | 88.40 Neigh | 0.83946 | 0.83946 | 0.83946 | 0.0 | 4.20 Comm | 0.45095 | 0.45095 | 0.45095 | 0.0 | 2.26 Output | 0.00035048 | 0.00035048 | 0.00035048 | 0.0 | 0.00 Modify | 0.0019791 | 0.0019791 | 0.0019791 | 0.0 | 0.01 Other | | 1.022 | | | 5.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5879 ave 5879 max 5879 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35754 ave 35754 max 35754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35754 Ave neighs/atom = 308.224 Neighbor list builds = 132 Dangerous builds = 84 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 755249 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 755249 -343.45319 -343.45319 162.30252 -222.62789 -14.930988 724.46645 -343.45319 0 755300 -343.45586 -343.45586 -6.2100062 -13.560151 -1.7510752 -3.3187921 -343.45586 0 755400 -343.45594 -343.45594 2.4323737 -0.29334655 7.1808437 0.40962384 -343.45594 0 755500 -343.45594 -343.45594 0.90526436 -1.9059066 2.6782617 1.943438 -343.45594 0 755600 -343.45594 -343.45594 -0.19302042 -0.16067263 -0.14014034 -0.27824829 -343.45594 0 755700 -343.45594 -343.45594 0.21599951 0.29565249 0.056246235 0.2960998 -343.45594 0 755800 -343.45594 -343.45594 0.095410565 0.11647367 0.076915362 0.092842658 -343.45594 0 755900 -343.45594 -343.45594 0.081533473 0.11511896 0.12173424 0.0077472174 -343.45594 0 756000 -343.45594 -343.45594 -0.029475115 -0.048544117 -0.00097532067 -0.038905908 -343.45594 0 756100 -343.45594 -343.45594 0.002862781 0.0091112895 0.0023134097 -0.0028363561 -343.45594 0 756174 -343.45594 -343.45594 0.0028289336 0.0038763059 -0.0011542695 0.0057647644 -343.45594 0 Loop time of 19.397 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 = -343.453192324 -343.455944638 -343.455944638 Force two-norm initial, final = 0.96384 8.70258e-06 Force max component initial, final = 0.890948 7.08914e-06 Final line search alpha, max atom move = 1 7.08914e-06 Iterations, force evaluations = 925 1850 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.554 | 17.554 | 17.554 | 0.0 | 90.50 Neigh | 0.41269 | 0.41269 | 0.41269 | 0.0 | 2.13 Comm | 0.37139 | 0.37139 | 0.37139 | 0.0 | 1.91 Output | 0.00033975 | 0.00033975 | 0.00033975 | 0.0 | 0.00 Modify | 0.022305 | 0.022305 | 0.022305 | 0.0 | 0.11 Other | | 1.036 | | | 5.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5878 ave 5878 max 5878 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35742 ave 35742 max 35742 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35742 Ave neighs/atom = 308.121 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 : 756174 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 756174 -343.3864 -343.3864 128.82228 -153.91712 -7.4830072 547.86697 -343.3864 0 756200 -343.38782 -343.38782 -17.659903 -13.122786 18.524745 -58.381668 -343.38782 0 756300 -343.38793 -343.38793 6.2101291 -9.0435944 10.637403 17.036579 -343.38793 0 756400 -343.38794 -343.38794 -0.043919709 1.3152409 -0.35018523 -1.0968148 -343.38794 0 756500 -343.38794 -343.38794 -0.27038227 -1.5965871 0.39331508 0.39212516 -343.38794 0 756600 -343.38794 -343.38794 0.21669004 0.47747956 0.26677811 -0.09418754 -343.38794 0 756700 -343.38794 -343.38794 0.13163179 0.10706127 0.40940199 -0.12156791 -343.38794 0 756800 -343.38794 -343.38794 -0.085983859 -0.10784409 -0.36882701 0.21871952 -343.38794 0 756900 -343.38794 -343.38794 3.0012269e-05 0.0083231301 0.012515772 -0.020748865 -343.38794 0 757000 -343.38794 -343.38794 4.9147005e-05 5.8232289e-05 4.0082506e-05 4.9126221e-05 -343.38794 0 757100 -343.38794 -343.38794 7.6436077e-07 2.5630401e-06 2.0615298e-06 -2.3314877e-06 -343.38794 0 757200 -343.38794 -343.38794 -2.2056747e-09 -5.2553038e-09 -7.3769274e-10 -6.2402762e-10 -343.38794 0 757254 -343.38794 -343.38794 -1.240369e-09 -1.1091469e-09 -3.5859697e-09 9.7400951e-10 -343.38794 0 Loop time of 22.7305 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 = -343.386401985 -343.38794464 -343.38794464 Force two-norm initial, final = 0.723169 5.58919e-12 Force max component initial, final = 0.673913 4.41158e-12 Final line search alpha, max atom move = 1 4.41158e-12 Iterations, force evaluations = 1080 2160 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.709 | 20.709 | 20.709 | 0.0 | 91.11 Neigh | 0.5455 | 0.5455 | 0.5455 | 0.0 | 2.40 Comm | 0.26468 | 0.26468 | 0.26468 | 0.0 | 1.16 Output | 0.00040388 | 0.00040388 | 0.00040388 | 0.0 | 0.00 Modify | 0.022651 | 0.022651 | 0.022651 | 0.0 | 0.10 Other | | 1.188 | | | 5.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5886 ave 5886 max 5886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35762 ave 35762 max 35762 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35762 Ave neighs/atom = 308.293 Neighbor list builds = 88 Dangerous builds = 52 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 757254 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 757254 -343.34414 -343.34414 74.554001 -112.05078 -7.151687 342.86447 -343.34414 0 757300 -343.34473 -343.34473 -0.38927092 -0.70531299 4.1861812 -4.648681 -343.34473 0 757400 -343.34476 -343.34476 0.50616602 0.56689016 2.0082583 -1.0566504 -343.34476 0 757500 -343.34476 -343.34476 -0.34402503 -0.25383837 -0.62635332 -0.15188341 -343.34476 0 757600 -343.34476 -343.34476 0.031388214 0.12052319 0.19043082 -0.21678938 -343.34476 0 757700 -343.34476 -343.34476 0.00018068806 -0.014682639 0.087358954 -0.072134252 -343.34476 0 757800 -343.34476 -343.34476 0.011739118 -0.07348361 0.038423189 0.070277777 -343.34476 0 757900 -343.34476 -343.34476 -0.0090645771 -0.00073088713 0.0023216285 -0.028784473 -343.34476 0 758000 -343.34476 -343.34476 0.0019766759 0.056848088 -0.0052591946 -0.045658866 -343.34476 0 758100 -343.34476 -343.34476 -4.9272777e-07 -1.7862277e-06 -2.0244503e-06 2.3324948e-06 -343.34476 0 758198 -343.34476 -343.34476 3.5875375e-08 -1.4750363e-07 3.619934e-08 2.1893041e-07 -343.34476 0 Loop time of 19.834 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 = -343.344137196 -343.3447596 -343.3447596 Force two-norm initial, final = 0.458447 3.29194e-10 Force max component initial, final = 0.42182 2.69341e-10 Final line search alpha, max atom move = 1 2.69341e-10 Iterations, force evaluations = 944 1888 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.275 | 18.275 | 18.275 | 0.0 | 92.14 Neigh | 0.22832 | 0.22832 | 0.22832 | 0.0 | 1.15 Comm | 0.1998 | 0.1998 | 0.1998 | 0.0 | 1.01 Output | 0.0003407 | 0.0003407 | 0.0003407 | 0.0 | 0.00 Modify | 0.0020416 | 0.0020416 | 0.0020416 | 0.0 | 0.01 Other | | 1.129 | | | 5.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5886 ave 5886 max 5886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35766 ave 35766 max 35766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35766 Ave neighs/atom = 308.328 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 : 758198 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 758198 -343.32669 -343.32669 23.93569 -54.584725 -3.9565752 130.34837 -343.32669 0 758200 -343.3267 -343.3267 28.114744 50.158881 33.767442 0.41790935 -343.3267 0 758300 -343.32682 -343.32682 -3.7421362 -0.5893371 -6.8443681 -3.7927035 -343.32682 0 758400 -343.32682 -343.32682 -1.5840137 -1.8224562 -2.9651217 0.035536856 -343.32682 0 758500 -343.32682 -343.32682 0.88551109 0.75394856 0.66990114 1.2326836 -343.32682 0 758600 -343.32682 -343.32682 0.271608 1.2179375 0.951998 -1.3551115 -343.32682 0 758700 -343.32682 -343.32682 -0.0193051 -0.020156547 -0.024840962 -0.012917792 -343.32682 0 758800 -343.32682 -343.32682 -2.7317563e-05 -4.0037983e-05 1.6452785e-05 -5.8367492e-05 -343.32682 0 758900 -343.32682 -343.32682 -2.5655101e-07 -4.4198206e-07 2.4786281e-07 -5.7553379e-07 -343.32682 0 759000 -343.32682 -343.32682 -3.3003282e-07 -9.0983097e-08 -5.1783525e-07 -3.8128013e-07 -343.32682 0 759011 -343.32682 -343.32682 -5.3979226e-09 -2.4682174e-08 3.7943703e-08 -2.9455296e-08 -343.32682 0 Loop time of 16.908 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 = -343.326694602 -343.326820206 -343.326820206 Force two-norm initial, final = 0.181113 1.14912e-10 Force max component initial, final = 0.160383 4.66879e-11 Final line search alpha, max atom move = 1 4.66879e-11 Iterations, force evaluations = 813 1626 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.491 | 15.491 | 15.491 | 0.0 | 91.62 Neigh | 0.20722 | 0.20722 | 0.20722 | 0.0 | 1.23 Comm | 0.24777 | 0.24777 | 0.24777 | 0.0 | 1.47 Output | 0.020757 | 0.020757 | 0.020757 | 0.0 | 0.12 Modify | 0.0016658 | 0.0016658 | 0.0016658 | 0.0 | 0.01 Other | | 0.9401 | | | 5.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5886 ave 5886 max 5886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35770 ave 35770 max 35770 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35770 Ave neighs/atom = 308.362 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 : 759011 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 759011 -343.3342 -343.3342 -17.852328 16.111794 -2.2015079 -67.46727 -343.3342 0 759100 -343.33423 -343.33423 0.24463203 1.8781065 0.054889605 -1.1991 -343.33423 0 759200 -343.33423 -343.33423 -0.32110754 0.81601262 1.7229214 -3.5022566 -343.33423 0 759300 -343.33423 -343.33423 -0.082750294 -0.62995971 -0.53901433 0.92072316 -343.33423 0 759400 -343.33423 -343.33423 0.013658193 0.035793925 -0.011433972 0.016614625 -343.33423 0 759500 -343.33423 -343.33423 0.0050454758 -0.0037585701 0.010258742 0.0086362556 -343.33423 0 759600 -343.33423 -343.33423 0.0093684024 0.011568372 0.0047248641 0.011811971 -343.33423 0 759700 -343.33423 -343.33423 0.0014469716 0.00044014146 0.0026964267 0.0012043466 -343.33423 0 759800 -343.33423 -343.33423 -1.0375379e-07 -1.7113119e-07 -1.2336888e-07 -1.6761293e-08 -343.33423 0 759900 -343.33423 -343.33423 -3.9148079e-08 -6.3573672e-08 -6.9863356e-08 1.5992792e-08 -343.33423 0 759917 -343.33423 -343.33423 -1.0594205e-09 3.9216745e-10 -1.6909893e-09 -1.8794395e-09 -343.33423 0 Loop time of 18.6567 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 = -343.334200813 -343.334234988 -343.334234988 Force two-norm initial, final = 0.0893646 4.75408e-12 Force max component initial, final = 0.0830162 2.31259e-12 Final line search alpha, max atom move = 1 2.31259e-12 Iterations, force evaluations = 906 1812 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.393 | 17.393 | 17.393 | 0.0 | 93.23 Neigh | 0.097799 | 0.097799 | 0.097799 | 0.0 | 0.52 Comm | 0.32939 | 0.32939 | 0.32939 | 0.0 | 1.77 Output | 0.00033855 | 0.00033855 | 0.00033855 | 0.0 | 0.00 Modify | 0.0020032 | 0.0020032 | 0.0020032 | 0.0 | 0.01 Other | | 0.8337 | | | 4.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5886 ave 5886 max 5886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35758 ave 35758 max 35758 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35758 Ave neighs/atom = 308.259 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 : 759917 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 759917 -343.36646 -343.36646 -60.570457 77.675275 1.2878966 -260.67454 -343.36646 0 760000 -343.36681 -343.36681 -2.9799937 18.014871 -8.6738599 -18.280992 -343.36681 0 760100 -343.36682 -343.36682 0.68301814 0.473254 0.57757469 0.99822574 -343.36682 0 760200 -343.36682 -343.36682 -0.34555717 -0.22244348 -0.3050925 -0.50913555 -343.36682 0 760300 -343.36682 -343.36682 -0.1451435 -0.12108114 -0.026167165 -0.28818219 -343.36682 0 760400 -343.36682 -343.36682 -0.13933956 -0.071570226 -0.19069173 -0.15575672 -343.36682 0 760500 -343.36682 -343.36682 -0.10048843 -0.14850056 -0.097798054 -0.055166677 -343.36682 0 760600 -343.36682 -343.36682 -0.035109458 -0.072279564 -0.017916801 -0.015132008 -343.36682 0 760700 -343.36682 -343.36682 -0.00066922505 0.0030532741 -0.0036879366 -0.0013730126 -343.36682 0 760741 -343.36682 -343.36682 8.2451321e-07 4.7364274e-06 -1.174532e-05 9.4824327e-06 -343.36682 0 Loop time of 17.181 on 1 procs for 824 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.366456193 -343.366817312 -343.366817312 Force two-norm initial, final = 0.345383 3.41149e-08 Force max component initial, final = 0.320744 1.44509e-08 Final line search alpha, max atom move = 1 1.44509e-08 Iterations, force evaluations = 824 1648 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.516 | 15.516 | 15.516 | 0.0 | 90.31 Neigh | 0.39136 | 0.39136 | 0.39136 | 0.0 | 2.28 Comm | 0.35214 | 0.35214 | 0.35214 | 0.0 | 2.05 Output | 0.00028992 | 0.00028992 | 0.00028992 | 0.0 | 0.00 Modify | 0.0017228 | 0.0017228 | 0.0017228 | 0.0 | 0.01 Other | | 0.9192 | | | 5.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5877 ave 5877 max 5877 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35750 ave 35750 max 35750 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35750 Ave neighs/atom = 308.19 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 : 760741 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 760741 -343.42306 -343.42306 -103.54117 133.23754 2.7338597 -446.59492 -343.42306 0 760800 -343.42409 -343.42409 -31.267739 10.630662 -46.826811 -57.607067 -343.42409 0 760900 -343.42413 -343.42413 1.6107514 -6.3994542 3.1028196 8.1288888 -343.42413 0 761000 -343.42413 -343.42413 1.2325683 0.38712676 0.98778191 2.3227963 -343.42413 0 761100 -343.42413 -343.42413 1.2007352 0.08799772 1.9612474 1.5529604 -343.42413 0 761200 -343.42413 -343.42413 -0.084577732 -0.097153807 -0.080288352 -0.076291037 -343.42413 0 761300 -343.42413 -343.42413 -0.18163458 -0.0568149 -0.12495384 -0.363135 -343.42413 0 761400 -343.42413 -343.42413 -0.16048436 -0.14756755 -0.2299072 -0.10397833 -343.42413 0 761500 -343.42413 -343.42413 0.00032932915 0.0069821013 0.0044275002 -0.010421614 -343.42413 0 761600 -343.42413 -343.42413 -0.015661207 -0.017278345 -0.017192887 -0.012512388 -343.42413 0 761700 -343.42413 -343.42413 0.00012874617 0.00016909689 4.147261e-05 0.00017566901 -343.42413 0 761800 -343.42413 -343.42413 -0.00013461799 -0.00036489251 4.2955668e-05 -8.1917136e-05 -343.42413 0 761900 -343.42413 -343.42413 -1.6870035e-08 -2.0839449e-08 -1.4907452e-08 -1.4863203e-08 -343.42413 0 762000 -343.42413 -343.42413 -1.8078334e-09 -5.1345721e-10 -2.7404123e-09 -2.1696306e-09 -343.42413 0 762070 -343.42413 -343.42413 -3.656858e-09 -1.9331929e-10 -3.9661644e-09 -6.8110903e-09 -343.42413 0 Loop time of 28.224 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 = -343.423055578 -343.424128831 -343.424128831 Force two-norm initial, final = 0.592032 9.95905e-12 Force max component initial, final = 0.549461 8.38014e-12 Final line search alpha, max atom move = 1 8.38014e-12 Iterations, force evaluations = 1329 2658 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.294 | 25.294 | 25.294 | 0.0 | 89.62 Neigh | 0.9403 | 0.9403 | 0.9403 | 0.0 | 3.33 Comm | 0.54802 | 0.54802 | 0.54802 | 0.0 | 1.94 Output | 0.00048089 | 0.00048089 | 0.00048089 | 0.0 | 0.00 Modify | 0.019058 | 0.019058 | 0.019058 | 0.0 | 0.07 Other | | 1.423 | | | 5.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5870 ave 5870 max 5870 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35730 ave 35730 max 35730 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35730 Ave neighs/atom = 308.017 Neighbor list builds = 136 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 : 762070 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 762070 -343.50361 -343.50361 -134.1824 197.94422 8.1333908 -608.6248 -343.50361 0 762100 -343.50555 -343.50555 1.020315 -19.089809 25.034131 -2.8833769 -343.50555 0 762200 -343.50571 -343.50571 -0.19088339 2.8478207 -0.20580564 -3.2146653 -343.50571 0 762300 -343.50571 -343.50571 0.018242175 -0.43153654 -0.49395007 0.98021313 -343.50571 0 762400 -343.50571 -343.50571 -0.77681547 -1.3157088 -1.0973851 0.08264748 -343.50571 0 762500 -343.50571 -343.50571 0.13854272 -0.01757273 0.092035599 0.34116529 -343.50571 0 762600 -343.50571 -343.50571 -0.011966869 -0.17086342 -0.14814241 0.28310523 -343.50571 0 762700 -343.50571 -343.50571 -0.021253081 -0.072273903 -0.1308121 0.13932676 -343.50571 0 762800 -343.50571 -343.50571 -0.0056243025 -0.18093692 0.0296941 0.13436991 -343.50571 0 762900 -343.50571 -343.50571 -9.3338953e-05 0.0030743172 0.0036654007 -0.0070197348 -343.50571 0 763000 -343.50571 -343.50571 9.6110597e-07 2.5547029e-06 2.8842065e-06 -2.5555915e-06 -343.50571 0 763100 -343.50571 -343.50571 -4.6104785e-09 -1.1237754e-08 -3.147364e-09 5.5368282e-10 -343.50571 0 763200 -343.50571 -343.50571 -8.6115309e-09 -9.1350003e-09 -8.6115997e-09 -8.0879926e-09 -343.50571 0 763248 -343.50571 -343.50571 -1.0441382e-08 -9.6683141e-09 -7.9388142e-09 -1.3717019e-08 -343.50571 0 Loop time of 24.8766 on 1 procs for 1178 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.503614973 -343.505713675 -343.505713675 Force two-norm initial, final = 0.813869 2.37555e-11 Force max component initial, final = 0.748704 1.68748e-11 Final line search alpha, max atom move = 1 1.68748e-11 Iterations, force evaluations = 1178 2356 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.695 | 22.695 | 22.695 | 0.0 | 91.23 Neigh | 0.55821 | 0.55821 | 0.55821 | 0.0 | 2.24 Comm | 0.53072 | 0.53072 | 0.53072 | 0.0 | 2.13 Output | 0.00047183 | 0.00047183 | 0.00047183 | 0.0 | 0.00 Modify | 0.02283 | 0.02283 | 0.02283 | 0.0 | 0.09 Other | | 1.069 | | | 4.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5863 ave 5863 max 5863 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35736 ave 35736 max 35736 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35736 Ave neighs/atom = 308.069 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 : 763248 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 763248 -343.60725 -343.60725 -177.17256 241.19087 10.953357 -783.6619 -343.60725 0 763300 -343.61056 -343.61056 -12.479575 4.0350983 -15.461267 -26.012556 -343.61056 0 763400 -343.6107 -343.6107 2.020917 3.7494301 1.8212306 0.49209035 -343.6107 0 763500 -343.6107 -343.6107 1.3205634 1.1592381 3.4661683 -0.66371616 -343.6107 0 763600 -343.6107 -343.6107 0.21222592 0.20988479 0.59374461 -0.16695165 -343.6107 0 763700 -343.6107 -343.6107 0.13045917 0.1043417 0.079353114 0.20768269 -343.6107 0 763800 -343.6107 -343.6107 0.0062129694 -0.029710735 -0.012080815 0.060430458 -343.6107 0 763884 -343.6107 -343.6107 0.00072103313 0.0045205742 0.0021433375 -0.0045008124 -343.6107 0 Loop time of 14.3747 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 = -343.607254922 -343.610700419 -343.610700419 Force two-norm initial, final = 1.04207 1.24388e-05 Force max component initial, final = 0.963839 5.55786e-06 Final line search alpha, max atom move = 1 5.55786e-06 Iterations, force evaluations = 636 1272 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.803 | 12.803 | 12.803 | 0.0 | 89.06 Neigh | 0.58987 | 0.58987 | 0.58987 | 0.0 | 4.10 Comm | 0.3044 | 0.3044 | 0.3044 | 0.0 | 2.12 Output | 0.00021815 | 0.00021815 | 0.00021815 | 0.0 | 0.00 Modify | 0.0013371 | 0.0013371 | 0.0013371 | 0.0 | 0.01 Other | | 0.6762 | | | 4.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5872 ave 5872 max 5872 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35767 ave 35767 max 35767 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35767 Ave neighs/atom = 308.336 Neighbor list builds = 89 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 : 763884 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 763884 -343.73248 -343.73248 -209.7423 282.74471 22.366757 -934.33835 -343.73248 0 763900 -343.73668 -343.73668 40.477196 -148.26086 145.84209 123.85035 -343.73668 0 764000 -343.73741 -343.73741 -5.3643735 -31.10835 19.771507 -4.7562775 -343.73741 0 764100 -343.73744 -343.73744 -0.60113148 -1.9689903 0.29618229 -0.13058642 -343.73744 0 764200 -343.73744 -343.73744 0.6280957 0.29797469 0.70753655 0.87877586 -343.73744 0 764300 -343.73744 -343.73744 0.091539649 -0.063733627 -0.043917124 0.3822697 -343.73744 0 764400 -343.73744 -343.73744 0.25863688 0.091203743 -0.13665763 0.82136452 -343.73744 0 764500 -343.73744 -343.73744 -0.048707366 -0.26051933 -0.14010224 0.25449947 -343.73744 0 764600 -343.73744 -343.73744 -0.062402732 -0.11747073 -0.056478492 -0.013258975 -343.73744 0 764700 -343.73744 -343.73744 -0.0067366375 -0.027687648 0.01963461 -0.012156875 -343.73744 0 764800 -343.73744 -343.73744 -0.020778166 -0.014815171 -0.032040759 -0.015478569 -343.73744 0 764900 -343.73744 -343.73744 -0.02096966 0.0088110203 -0.044057814 -0.027662185 -343.73744 0 765000 -343.73744 -343.73744 0.00036017195 -0.017393516 0.0020363306 0.016437702 -343.73744 0 765100 -343.73744 -343.73744 4.0356304e-06 5.1628984e-06 4.0061293e-06 2.9378635e-06 -343.73744 0 765200 -343.73744 -343.73744 -7.2055638e-08 -2.315587e-08 5.7222429e-08 -2.5023347e-07 -343.73744 0 765222 -343.73744 -343.73744 -6.9778703e-08 -7.8747105e-08 -4.5952507e-08 -8.4636497e-08 -343.73744 0 Loop time of 29.4164 on 1 procs for 1338 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 = -343.732478296 -343.737444251 -343.737444251 Force two-norm initial, final = 1.24076 1.54795e-10 Force max component initial, final = 1.14887 1.04079e-10 Final line search alpha, max atom move = 1 1.04079e-10 Iterations, force evaluations = 1338 2676 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.192 | 27.192 | 27.192 | 0.0 | 92.44 Neigh | 0.63539 | 0.63539 | 0.63539 | 0.0 | 2.16 Comm | 0.4494 | 0.4494 | 0.4494 | 0.0 | 1.53 Output | 0.00049019 | 0.00049019 | 0.00049019 | 0.0 | 0.00 Modify | 0.023301 | 0.023301 | 0.023301 | 0.0 | 0.08 Other | | 1.116 | | | 3.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5881 ave 5881 max 5881 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35787 ave 35787 max 35787 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35787 Ave neighs/atom = 308.509 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 : 765222 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 765222 -343.87694 -343.87694 -235.00081 302.95002 38.653813 -1046.6062 -343.87694 0 765300 -343.88317 -343.88317 51.413954 42.534219 59.215893 52.491749 -343.88317 0 765400 -343.88336 -343.88336 4.6621561 0.10921047 4.3956366 9.4816211 -343.88336 0 765500 -343.88336 -343.88336 1.279782 1.2034459 3.2456935 -0.6097933 -343.88336 0 765600 -343.88336 -343.88336 1.208527 0.59847642 2.8158139 0.21129078 -343.88336 0 765700 -343.88336 -343.88336 0.30225498 0.34671114 0.47016809 0.089885708 -343.88336 0 765800 -343.88336 -343.88336 0.087224757 0.068707163 0.26483776 -0.071870655 -343.88336 0 765900 -343.88336 -343.88336 -0.17908094 -0.25777115 -0.23740415 -0.042067533 -343.88336 0 766000 -343.88336 -343.88336 0.0072393001 0.0040767812 -0.0064625179 0.024103637 -343.88336 0 766100 -343.88336 -343.88336 0.00076216283 -0.0019050982 -0.0018281836 0.0060197703 -343.88336 0 766200 -343.88336 -343.88336 4.9387414e-05 -0.0056023792 -0.00044238151 0.006192923 -343.88336 0 766272 -343.88336 -343.88336 -0.0016319782 -0.0012304047 -0.0011714265 -0.0024941034 -343.88336 0 Loop time of 23.6726 on 1 procs for 1050 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 = -343.87693641 -343.883362846 -343.883362846 Force two-norm initial, final = 1.38662 3.75988e-06 Force max component initial, final = 1.28654 3.06621e-06 Final line search alpha, max atom move = 1 3.06621e-06 Iterations, force evaluations = 1050 2100 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.887 | 20.887 | 20.887 | 0.0 | 88.23 Neigh | 1.0797 | 1.0797 | 1.0797 | 0.0 | 4.56 Comm | 0.46608 | 0.46608 | 0.46608 | 0.0 | 1.97 Output | 0.00035834 | 0.00035834 | 0.00035834 | 0.0 | 0.00 Modify | 0.022665 | 0.022665 | 0.022665 | 0.0 | 0.10 Other | | 1.217 | | | 5.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5881 ave 5881 max 5881 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35822 ave 35822 max 35822 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35822 Ave neighs/atom = 308.81 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 : 766272 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 766272 -344.03669 -344.03669 -265.43402 300.22439 51.34995 -1147.8764 -344.03669 0 766300 -344.04368 -344.04368 -119.43489 -69.812427 -27.851502 -260.64073 -344.04368 0 766400 -344.04443 -344.04443 5.1140707 0.46258331 -1.7808303 16.660459 -344.04443 0 766500 -344.04449 -344.04449 -5.464058 -22.725074 2.9847074 3.3481929 -344.04449 0 766600 -344.04449 -344.04449 -0.68569846 -1.823146 0.76849383 -1.0024432 -344.04449 0 766700 -344.04449 -344.04449 0.015756042 0.0015819319 -0.75227623 0.79796242 -344.04449 0 766800 -344.04449 -344.04449 0.043823699 0.19656918 0.035147432 -0.10024551 -344.04449 0 766900 -344.04449 -344.04449 0.0048771867 -0.012928818 0.0097717253 0.017788653 -344.04449 0 766980 -344.04449 -344.04449 0.00091186904 0.00031497973 0.0016021627 0.00081846473 -344.04449 0 Loop time of 16.7069 on 1 procs for 708 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 = -344.036694137 -344.044494015 -344.044494015 Force two-norm initial, final = 1.51045 2.24942e-06 Force max component initial, final = 1.41057 1.96828e-06 Final line search alpha, max atom move = 1 1.96828e-06 Iterations, force evaluations = 708 1416 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.119 | 14.119 | 14.119 | 0.0 | 84.51 Neigh | 1.2808 | 1.2808 | 1.2808 | 0.0 | 7.67 Comm | 0.43982 | 0.43982 | 0.43982 | 0.0 | 2.63 Output | 0.00027275 | 0.00027275 | 0.00027275 | 0.0 | 0.00 Modify | 0.0015371 | 0.0015371 | 0.0015371 | 0.0 | 0.01 Other | | 0.8656 | | | 5.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5881 ave 5881 max 5881 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35822 ave 35822 max 35822 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35822 Ave neighs/atom = 308.81 Neighbor list builds = 186 Dangerous builds = 129 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 766980 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 766980 -344.20631 -344.20631 -279.20985 279.545 75.104811 -1192.2794 -344.20631 0 767000 -344.21334 -344.21334 -44.370411 -95.472323 -11.908199 -25.730709 -344.21334 0 767100 -344.21492 -344.21492 -15.081738 10.352894 -21.153354 -34.444753 -344.21492 0 767200 -344.21496 -344.21496 -0.63335513 -0.37608876 0.094371775 -1.6183484 -344.21496 0 767300 -344.21496 -344.21496 -1.4134669 -2.2169437 0.10933905 -2.132796 -344.21496 0 767393 -344.21496 -344.21496 -0.0018936589 -0.015353485 0.063475429 -0.053802921 -344.21496 0 Loop time of 9.72506 on 1 procs for 413 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 = -344.206313437 -344.214958386 -344.214958386 Force two-norm initial, final = 1.56167 0.000118469 Force max component initial, final = 1.46463 7.79515e-05 Final line search alpha, max atom move = 1 7.79515e-05 Iterations, force evaluations = 413 826 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.183 | 8.183 | 8.183 | 0.0 | 84.14 Neigh | 0.74723 | 0.74723 | 0.74723 | 0.0 | 7.68 Comm | 0.25697 | 0.25697 | 0.25697 | 0.0 | 2.64 Output | 0.0001359 | 0.0001359 | 0.0001359 | 0.0 | 0.00 Modify | 0.021256 | 0.021256 | 0.021256 | 0.0 | 0.22 Other | | 0.5165 | | | 5.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5873 ave 5873 max 5873 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35810 ave 35810 max 35810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35810 Ave neighs/atom = 308.707 Neighbor list builds = 114 Dangerous builds = 66 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 767393 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 767393 -344.37839 -344.37839 -278.68373 241.08341 106.11532 -1183.2499 -344.37839 0 767400 -344.38439 -344.38439 153.01238 -151.02024 300.22766 309.8297 -344.38439 0 767500 -344.38701 -344.38701 -116.68872 -126.40808 -133.77111 -89.886961 -344.38701 0 767600 -344.38713 -344.38713 -8.0256759 -12.169575 -9.6464562 -2.2609968 -344.38713 0 767700 -344.38713 -344.38713 1.7056592 -0.4267696 3.698164 1.8455832 -344.38713 0 767800 -344.38714 -344.38714 0.98990141 2.6913749 -1.023162 1.3014913 -344.38714 0 767900 -344.38714 -344.38714 1.1259906 1.1622714 1.5180311 0.69766924 -344.38714 0 768000 -344.38714 -344.38714 0.026366196 -0.0662161 -0.038036979 0.18335167 -344.38714 0 768100 -344.38714 -344.38714 -9.579891e-05 -0.00020542058 -0.00032917954 0.00024720339 -344.38714 0 768200 -344.38714 -344.38714 3.9821121e-07 4.9144241e-07 1.0662547e-06 -3.6306349e-07 -344.38714 0 768300 -344.38714 -344.38714 -2.1550464e-08 -6.7892678e-09 -2.144317e-08 -3.6418955e-08 -344.38714 0 768339 -344.38714 -344.38714 8.135395e-09 1.0088954e-08 7.1303698e-10 1.3604194e-08 -344.38714 0 Loop time of 21.4427 on 1 procs for 946 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 = -344.378386685 -344.387135928 -344.387135928 Force two-norm initial, final = 1.54419 2.34235e-11 Force max component initial, final = 1.45301 1.67089e-11 Final line search alpha, max atom move = 1 1.67089e-11 Iterations, force evaluations = 946 1892 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.918 | 18.918 | 18.918 | 0.0 | 88.23 Neigh | 1.0248 | 1.0248 | 1.0248 | 0.0 | 4.78 Comm | 0.48452 | 0.48452 | 0.48452 | 0.0 | 2.26 Output | 0.020739 | 0.020739 | 0.020739 | 0.0 | 0.10 Modify | 0.0020115 | 0.0020115 | 0.0020115 | 0.0 | 0.01 Other | | 0.9923 | | | 4.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5881 ave 5881 max 5881 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35846 ave 35846 max 35846 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35846 Ave neighs/atom = 309.017 Neighbor list builds = 152 Dangerous builds = 90 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 768339 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 768339 -344.54366 -344.54366 -263.92826 169.79893 153.79592 -1115.3796 -344.54366 0 768400 -344.55144 -344.55144 -18.641042 -19.661312 -16.490023 -19.771792 -344.55144 0 768500 -344.55161 -344.55161 -4.0956462 5.7128735 -4.739047 -13.260765 -344.55161 0 768600 -344.55161 -344.55161 0.61825336 0.67688784 0.68142519 0.49644706 -344.55161 0 768700 -344.55162 -344.55162 -0.73276293 -0.088775328 -0.24934347 -1.86017 -344.55162 0 768800 -344.55162 -344.55162 0.10117589 0.067687694 0.15375338 0.082086601 -344.55162 0 768900 -344.55162 -344.55162 0.051290178 0.086321259 0.031240004 0.036309272 -344.55162 0 769000 -344.55162 -344.55162 0.005255288 -0.018759876 -0.024806298 0.059332038 -344.55162 0 769100 -344.55162 -344.55162 0.049343062 0.059134291 0.073809606 0.015085289 -344.55162 0 769200 -344.55162 -344.55162 7.9757504e-05 -0.0010034445 0.0012649056 -2.2188649e-05 -344.55162 0 769300 -344.55162 -344.55162 1.1761915e-06 1.7217398e-07 3.9592203e-06 -6.0281974e-07 -344.55162 0 769332 -344.55162 -344.55162 4.3315773e-06 3.7771461e-06 4.2748694e-06 4.9427165e-06 -344.55162 0 Loop time of 22.437 on 1 procs for 993 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 = -344.543662004 -344.551615109 -344.551615109 Force two-norm initial, final = 1.45141 9.62846e-09 Force max component initial, final = 1.3692 6.06871e-09 Final line search alpha, max atom move = 1 6.06871e-09 Iterations, force evaluations = 993 1986 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.132 | 20.132 | 20.132 | 0.0 | 89.73 Neigh | 0.82229 | 0.82229 | 0.82229 | 0.0 | 3.66 Comm | 0.29493 | 0.29493 | 0.29493 | 0.0 | 1.31 Output | 0.00062227 | 0.00062227 | 0.00062227 | 0.0 | 0.00 Modify | 0.022535 | 0.022535 | 0.022535 | 0.0 | 0.10 Other | | 1.165 | | | 5.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5880 ave 5880 max 5880 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35882 ave 35882 max 35882 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35882 Ave neighs/atom = 309.328 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 : 769332 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 769332 -344.69145 -344.69145 -237.76989 77.005651 189.11755 -979.43288 -344.69145 0 769400 -344.69759 -344.69759 50.218439 60.292274 -3.8384374 94.20148 -344.69759 0 769500 -344.69774 -344.69774 0.4620302 -2.9732379 -1.2778467 5.6371752 -344.69774 0 769600 -344.69774 -344.69774 0.21822534 0.20653828 -0.87868442 1.3268221 -344.69774 0 769700 -344.69774 -344.69774 1.1658978 2.1117293 1.4502695 -0.064305545 -344.69774 0 769800 -344.69774 -344.69774 0.072712782 -0.55207786 -0.50417989 1.2743961 -344.69774 0 769900 -344.69774 -344.69774 -0.079565034 -0.10623005 -0.16389594 0.031430887 -344.69774 0 770000 -344.69774 -344.69774 -0.018802293 0.034458246 0.023758018 -0.11462314 -344.69774 0 770100 -344.69774 -344.69774 0.00026706457 0.00066575771 0.00098295764 -0.00084752163 -344.69774 0 770180 -344.69774 -344.69774 0.00019080321 -0.0015434922 0.0015162503 0.0005996515 -344.69774 0 Loop time of 19.1927 on 1 procs for 848 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 = -344.691451298 -344.697741845 -344.697741845 Force two-norm initial, final = 1.27599 2.76255e-06 Force max component initial, final = 1.20194 1.89338e-06 Final line search alpha, max atom move = 1 1.89338e-06 Iterations, force evaluations = 848 1696 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.489 | 17.489 | 17.489 | 0.0 | 91.12 Neigh | 0.59638 | 0.59638 | 0.59638 | 0.0 | 3.11 Comm | 0.29576 | 0.29576 | 0.29576 | 0.0 | 1.54 Output | 0.021338 | 0.021338 | 0.021338 | 0.0 | 0.11 Modify | 0.0018985 | 0.0018985 | 0.0018985 | 0.0 | 0.01 Other | | 0.7883 | | | 4.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5879 ave 5879 max 5879 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35910 ave 35910 max 35910 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35910 Ave neighs/atom = 309.569 Neighbor list builds = 104 Dangerous builds = 60 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 770180 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 770180 -344.81089 -344.81089 -185.37479 -21.910023 241.00328 -775.21765 -344.81089 0 770200 -344.81419 -344.81419 -37.648924 -32.627788 -88.355163 8.0361799 -344.81419 0 770300 -344.81491 -344.81491 0.17248239 6.5772674 1.2185514 -7.2783716 -344.81491 0 770400 -344.81493 -344.81493 1.183952 0.63651058 2.8950447 0.020300689 -344.81493 0 770500 -344.81493 -344.81493 1.6832276 2.2335092 1.8821949 0.93397869 -344.81493 0 770600 -344.81493 -344.81493 -0.1892152 -0.22529644 -0.23887141 -0.10347776 -344.81493 0 770700 -344.81493 -344.81493 -0.24926407 -0.26725162 -0.18150895 -0.29903165 -344.81493 0 770800 -344.81493 -344.81493 0.033045055 0.0018076212 0.022147169 0.075180374 -344.81493 0 770900 -344.81493 -344.81493 -0.0082658004 0.004138647 0.021099051 -0.050035099 -344.81493 0 771000 -344.81493 -344.81493 -7.3649482e-06 8.2137843e-05 0.00012002294 -0.00022425562 -344.81493 0 771031 -344.81493 -344.81493 2.9316185e-06 1.6781577e-05 3.8480186e-05 -4.6466908e-05 -344.81493 0 Loop time of 19.1462 on 1 procs for 851 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 = -344.810894072 -344.814927376 -344.814927376 Force two-norm initial, final = 1.03472 7.95006e-08 Force max component initial, final = 0.95107 5.70172e-08 Final line search alpha, max atom move = 1 5.70172e-08 Iterations, force evaluations = 851 1702 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.416 | 17.416 | 17.416 | 0.0 | 90.96 Neigh | 0.62744 | 0.62744 | 0.62744 | 0.0 | 3.28 Comm | 0.23682 | 0.23682 | 0.23682 | 0.0 | 1.24 Output | 0.00033069 | 0.00033069 | 0.00033069 | 0.0 | 0.00 Modify | 0.0018651 | 0.0018651 | 0.0018651 | 0.0 | 0.01 Other | | 0.8639 | | | 4.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5878 ave 5878 max 5878 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35914 ave 35914 max 35914 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35914 Ave neighs/atom = 309.603 Neighbor list builds = 92 Dangerous builds = 52 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 771031 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 771031 -344.89281 -344.89281 -128.53245 -140.43686 288.96098 -534.12148 -344.89281 0 771100 -344.89472 -344.89472 1.0486284 -6.4889941 8.8430686 0.79181057 -344.89472 0 771200 -344.89475 -344.89475 -4.5535621 -4.5709826 -5.5982582 -3.4914454 -344.89475 0 771300 -344.89475 -344.89475 -2.3634179 -2.4020714 -2.2650666 -2.4231158 -344.89475 0 771400 -344.89475 -344.89475 0.1560935 0.77010323 -0.24300138 -0.058821334 -344.89475 0 771500 -344.89475 -344.89475 0.031910757 0.020635043 0.10001072 -0.024913491 -344.89475 0 771600 -344.89475 -344.89475 -0.062351009 -0.027060616 -0.12766381 -0.032328604 -344.89475 0 771700 -344.89475 -344.89475 0.0038032552 -0.0094178237 0.019467214 0.0013603757 -344.89475 0 771800 -344.89475 -344.89475 -9.0612244e-05 0.0022861164 0.0015139521 -0.0040719052 -344.89475 0 771900 -344.89475 -344.89475 4.4733393e-08 2.6536959e-09 1.130166e-07 1.8529881e-08 -344.89475 0 771908 -344.89475 -344.89475 7.6621072e-08 -1.1147449e-08 1.0861196e-07 1.323987e-07 -344.89475 0 Loop time of 19.6288 on 1 procs for 877 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 = -344.892807996 -344.894753783 -344.894753783 Force two-norm initial, final = 0.788367 2.13371e-10 Force max component initial, final = 0.65515 1.62419e-10 Final line search alpha, max atom move = 1 1.62419e-10 Iterations, force evaluations = 877 1754 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.395 | 17.395 | 17.395 | 0.0 | 88.62 Neigh | 0.70192 | 0.70192 | 0.70192 | 0.0 | 3.58 Comm | 0.3161 | 0.3161 | 0.3161 | 0.0 | 1.61 Output | 0.00032949 | 0.00032949 | 0.00032949 | 0.0 | 0.00 Modify | 0.0019553 | 0.0019553 | 0.0019553 | 0.0 | 0.01 Other | | 1.214 | | | 6.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5886 ave 5886 max 5886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35970 ave 35970 max 35970 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35970 Ave neighs/atom = 310.086 Neighbor list builds = 88 Dangerous builds = 51 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 771908 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 771908 -344.9326 -344.9326 -62.602566 -267.94276 331.40257 -251.26751 -344.9326 0 772000 -344.93313 -344.93313 3.8605793 3.8797486 2.9622504 4.7397389 -344.93313 0 772100 -344.93314 -344.93314 0.34772468 0.96114439 0.16480403 -0.082774398 -344.93314 0 772200 -344.93314 -344.93314 0.14160081 1.0026712 -1.0522799 0.47441119 -344.93314 0 772300 -344.93314 -344.93314 0.078183679 0.40292406 0.12388571 -0.29225874 -344.93314 0 772400 -344.93314 -344.93314 0.026040446 0.026256757 0.11244391 -0.060579333 -344.93314 0 772500 -344.93314 -344.93314 0.059808883 0.077670657 0.17453987 -0.072783876 -344.93314 0 772600 -344.93314 -344.93314 0.060999251 0.12708185 0.061301385 -0.0053854838 -344.93314 0 772700 -344.93314 -344.93314 -0.0024767692 0.0010061414 -0.0058777771 -0.0025586718 -344.93314 0 772800 -344.93314 -344.93314 -7.9765133e-06 3.5320923e-05 8.940764e-05 -0.0001486581 -344.93314 0 772871 -344.93314 -344.93314 4.7095721e-08 8.5290466e-07 -6.2454596e-07 -8.7071539e-08 -344.93314 0 Loop time of 21.2679 on 1 procs for 963 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 = -344.932600145 -344.933137043 -344.933137043 Force two-norm initial, final = 0.614284 1.89436e-09 Force max component initial, final = 0.406442 1.04615e-09 Final line search alpha, max atom move = 1 1.04615e-09 Iterations, force evaluations = 963 1926 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.553 | 19.553 | 19.553 | 0.0 | 91.94 Neigh | 0.47379 | 0.47379 | 0.47379 | 0.0 | 2.23 Comm | 0.28728 | 0.28728 | 0.28728 | 0.0 | 1.35 Output | 0.00032997 | 0.00032997 | 0.00032997 | 0.0 | 0.00 Modify | 0.0020745 | 0.0020745 | 0.0020745 | 0.0 | 0.01 Other | | 0.9511 | | | 4.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5886 ave 5886 max 5886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 36014 ave 36014 max 36014 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 36014 Ave neighs/atom = 310.466 Neighbor list builds = 65 Dangerous builds = 37 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 772871 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 772871 -344.93151 -344.93151 -2.4314199 -373.8991 356.68548 9.9193563 -344.93151 0 772900 -344.93167 -344.93167 2.4099248 -7.4338205 2.1131163 12.550479 -344.93167 0 773000 -344.93167 -344.93167 2.2603958 0.58611936 4.1408081 2.0542599 -344.93167 0 773100 -344.93167 -344.93167 0.1730565 0.4869658 0.11185105 -0.079647348 -344.93167 0 773200 -344.93167 -344.93167 -0.010135661 -0.030244111 -0.038236353 0.038073482 -344.93167 0 773300 -344.93167 -344.93167 -0.012321922 0.021125426 -0.043207338 -0.014883855 -344.93167 0 773400 -344.93167 -344.93167 3.4753712e-06 3.2956042e-05 -2.8802932e-05 6.2730034e-06 -344.93167 0 773500 -344.93167 -344.93167 4.2920579e-08 3.8736146e-07 1.2137017e-07 -3.799699e-07 -344.93167 0 773600 -344.93167 -344.93167 -1.321266e-07 -1.287982e-07 4.7597155e-08 -3.1517875e-07 -344.93167 0 773633 -344.93167 -344.93167 6.9183715e-08 1.3375509e-07 -1.6692557e-08 9.048861e-08 -344.93167 0 Loop time of 16.6971 on 1 procs for 762 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 = -344.931513864 -344.931670999 -344.931670999 Force two-norm initial, final = 0.63439 2.00707e-10 Force max component initial, final = 0.458532 1.64075e-10 Final line search alpha, max atom move = 1 1.64075e-10 Iterations, force evaluations = 762 1524 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.546 | 15.546 | 15.546 | 0.0 | 93.10 Neigh | 0.095501 | 0.095501 | 0.095501 | 0.0 | 0.57 Comm | 0.16986 | 0.16986 | 0.16986 | 0.0 | 1.02 Output | 0.00028801 | 0.00028801 | 0.00028801 | 0.0 | 0.00 Modify | 0.0016546 | 0.0016546 | 0.0016546 | 0.0 | 0.01 Other | | 0.8841 | | | 5.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5886 ave 5886 max 5886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 36026 ave 36026 max 36026 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 36026 Ave neighs/atom = 310.569 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 : 773633 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 773633 -344.89641 -344.89641 52.449875 -449.19558 369.39065 237.15455 -344.89641 0 773700 -344.89694 -344.89694 -1.3675548 -5.5811293 -5.8499326 7.3283976 -344.89694 0 773800 -344.89695 -344.89695 1.1768084 2.8707987 2.3287499 -1.6691233 -344.89695 0 773900 -344.89695 -344.89695 0.044733399 -0.028389204 0.058733309 0.10385609 -344.89695 0 774000 -344.89695 -344.89695 0.0013379254 0.013794539 -0.0095247708 -0.00025599221 -344.89695 0 774100 -344.89695 -344.89695 1.4521487e-07 6.8298754e-07 -2.4789549e-06 2.231612e-06 -344.89695 0 774200 -344.89695 -344.89695 -1.3390266e-08 1.601919e-08 -7.4587561e-08 1.8397572e-08 -344.89695 0 774292 -344.89695 -344.89695 1.1291682e-08 1.9003581e-08 7.1375781e-09 7.7338883e-09 -344.89695 0 Loop time of 14.6365 on 1 procs for 659 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 = -344.896409974 -344.896950002 -344.896950002 Force two-norm initial, final = 0.775334 2.67731e-11 Force max component initial, final = 0.55087 2.3314e-11 Final line search alpha, max atom move = 1 2.3314e-11 Iterations, force evaluations = 659 1318 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.461 | 13.461 | 13.461 | 0.0 | 91.97 Neigh | 0.30746 | 0.30746 | 0.30746 | 0.0 | 2.10 Comm | 0.20219 | 0.20219 | 0.20219 | 0.0 | 1.38 Output | 0.00024605 | 0.00024605 | 0.00024605 | 0.0 | 0.00 Modify | 0.0014246 | 0.0014246 | 0.0014246 | 0.0 | 0.01 Other | | 0.6638 | | | 4.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5886 ave 5886 max 5886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 36010 ave 36010 max 36010 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 36010 Ave neighs/atom = 310.431 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 : 774292 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 774292 -344.83731 -344.83731 92.743847 -479.5928 360.22956 397.59478 -344.83731 0 774300 -344.83816 -344.83816 22.589024 14.667287 22.439467 30.660319 -344.83816 0 774400 -344.83849 -344.83849 -1.2817971 -7.4381406 3.3258232 0.2669261 -344.83849 0 774500 -344.8385 -344.8385 0.04770364 2.1993772 -2.8954962 0.83922983 -344.8385 0 774600 -344.8385 -344.8385 0.08851134 -0.94503029 -0.5208692 1.7314335 -344.8385 0 774700 -344.8385 -344.8385 0.24523316 0.266183 0.16625743 0.30325904 -344.8385 0 774800 -344.8385 -344.8385 -0.0042450092 0.00064788061 -0.0036214268 -0.0097614815 -344.8385 0 774900 -344.8385 -344.8385 4.8609567e-06 -1.8653058e-06 -2.0422912e-05 3.6871088e-05 -344.8385 0 774950 -344.8385 -344.8385 3.4559268e-06 1.9509315e-06 4.8527212e-06 3.5641277e-06 -344.8385 0 Loop time of 14.9739 on 1 procs for 658 steps with 116 atoms 97.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -344.83731318 -344.838499857 -344.838499857 Force two-norm initial, final = 0.894615 9.81485e-09 Force max component initial, final = 0.588179 5.95049e-09 Final line search alpha, max atom move = 1 5.95049e-09 Iterations, force evaluations = 658 1316 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.118 | 13.118 | 13.118 | 0.0 | 87.61 Neigh | 0.53979 | 0.53979 | 0.53979 | 0.0 | 3.60 Comm | 0.34061 | 0.34061 | 0.34061 | 0.0 | 2.27 Output | 0.00025225 | 0.00025225 | 0.00025225 | 0.0 | 0.00 Modify | 0.017778 | 0.017778 | 0.017778 | 0.0 | 0.12 Other | | 0.9574 | | | 6.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5886 ave 5886 max 5886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35986 ave 35986 max 35986 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35986 Ave neighs/atom = 310.224 Neighbor list builds = 86 Dangerous builds = 51 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 774950 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 774950 -344.76525 -344.76525 120.10508 -472.16033 337.91812 494.55746 -344.76525 0 775000 -344.76686 -344.76686 -21.600235 -39.93352 -38.003777 13.136592 -344.76686 0 775100 -344.76694 -344.76694 -0.25456883 0.38967289 -0.080957512 -1.0724219 -344.76694 0 775200 -344.76694 -344.76694 -0.16441332 1.1854854 0.84929707 -2.5280224 -344.76694 0 775300 -344.76694 -344.76694 0.290118 0.38290494 0.32870734 0.15874173 -344.76694 0 775400 -344.76694 -344.76694 1.0694116e-06 6.5943134e-05 9.463402e-05 -0.00015736892 -344.76694 0 775500 -344.76694 -344.76694 -1.3254185e-06 1.2634313e-05 7.0634668e-06 -2.3674035e-05 -344.76694 0 775584 -344.76694 -344.76694 4.2249817e-09 3.1138392e-09 5.7624688e-09 3.798637e-09 -344.76694 0 Loop time of 14.2219 on 1 procs for 634 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 = -344.765254767 -344.76693679 -344.76693679 Force two-norm initial, final = 0.952572 4.61164e-11 Force max component initial, final = 0.606589 1.12431e-11 Final line search alpha, max atom move = 1 1.12431e-11 Iterations, force evaluations = 634 1268 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.953 | 12.953 | 12.953 | 0.0 | 91.08 Neigh | 0.45537 | 0.45537 | 0.45537 | 0.0 | 3.20 Comm | 0.28742 | 0.28742 | 0.28742 | 0.0 | 2.02 Output | 0.00022388 | 0.00022388 | 0.00022388 | 0.0 | 0.00 Modify | 0.0013967 | 0.0013967 | 0.0013967 | 0.0 | 0.01 Other | | 0.5243 | | | 3.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5878 ave 5878 max 5878 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35946 ave 35946 max 35946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35946 Ave neighs/atom = 309.879 Neighbor list builds = 63 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 : 775584 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 775584 -344.69024 -344.69024 137.54979 -429.65015 304.77214 537.52737 -344.69024 0 775600 -344.69178 -344.69178 -28.2903 -88.150421 43.227741 -39.94822 -344.69178 0 775700 -344.69207 -344.69207 3.4350249 7.2586238 -0.72566718 3.772118 -344.69207 0 775800 -344.69207 -344.69207 1.7132107 1.3474705 1.7639598 2.0282019 -344.69207 0 775900 -344.69207 -344.69207 1.1038437 1.0350316 1.5055286 0.77097099 -344.69207 0 776000 -344.69207 -344.69207 0.39328457 0.20940492 0.33103019 0.63941861 -344.69207 0 776100 -344.69207 -344.69207 -0.13445475 -0.18092688 -0.098209795 -0.12422757 -344.69207 0 776200 -344.69207 -344.69207 0.09295733 0.10879965 0.1291953 0.040877039 -344.69207 0 776294 -344.69207 -344.69207 -0.0068919197 -0.00076892896 -0.012176251 -0.0077305795 -344.69207 0 Loop time of 15.9163 on 1 procs for 710 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 = -344.690238932 -344.69207086 -344.69207086 Force two-norm initial, final = 0.942353 4.38457e-05 Force max component initial, final = 0.659373 1.49357e-05 Final line search alpha, max atom move = 1 1.49357e-05 Iterations, force evaluations = 710 1420 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.268 | 14.268 | 14.268 | 0.0 | 89.64 Neigh | 0.44104 | 0.44104 | 0.44104 | 0.0 | 2.77 Comm | 0.35303 | 0.35303 | 0.35303 | 0.0 | 2.22 Output | 0.00025034 | 0.00025034 | 0.00025034 | 0.0 | 0.00 Modify | 0.0015574 | 0.0015574 | 0.0015574 | 0.0 | 0.01 Other | | 0.853 | | | 5.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5896 ave 5896 max 5896 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35906 ave 35906 max 35906 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35906 Ave neighs/atom = 309.534 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 : 776294 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 776294 -344.62052 -344.62052 115.03555 -390.48941 247.91785 487.67822 -344.62052 0 776300 -344.62159 -344.62159 -57.743468 -71.979447 -66.597594 -34.653364 -344.62159 0 776400 -344.62204 -344.62204 -9.4783083 -28.202102 -1.8127949 1.5799719 -344.62204 0 776500 -344.62208 -344.62208 -0.047443974 -6.448293 2.5714379 3.7345231 -344.62208 0 776600 -344.62208 -344.62208 -0.3000527 -0.79771536 0.19309029 -0.29553303 -344.62208 0 776700 -344.62208 -344.62208 -0.15507815 -0.23398738 -0.52809278 0.29684569 -344.62208 0 776800 -344.62208 -344.62208 -0.035300449 -0.011099814 0.014237856 -0.10903939 -344.62208 0 776826 -344.62208 -344.62208 -0.019942044 -0.017052911 -0.0079609173 -0.034812304 -344.62208 0 Loop time of 12.5717 on 1 procs for 532 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 = -344.62052256 -344.622081967 -344.622081967 Force two-norm initial, final = 0.843055 6.43012e-05 Force max component initial, final = 0.59831 4.27029e-05 Final line search alpha, max atom move = 1 4.27029e-05 Iterations, force evaluations = 532 1064 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.559 | 10.559 | 10.559 | 0.0 | 83.99 Neigh | 1.0639 | 1.0639 | 1.0639 | 0.0 | 8.46 Comm | 0.21166 | 0.21166 | 0.21166 | 0.0 | 1.68 Output | 0.00036669 | 0.00036669 | 0.00036669 | 0.0 | 0.00 Modify | 0.021556 | 0.021556 | 0.021556 | 0.0 | 0.17 Other | | 0.7152 | | | 5.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5889 ave 5889 max 5889 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35886 ave 35886 max 35886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35886 Ave neighs/atom = 309.362 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 : 776826 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 776826 -344.56233 -344.56233 108.84909 -297.07122 207.84998 415.76852 -344.56233 0 776900 -344.5634 -344.5634 5.441037 14.746045 -2.6061694 4.183235 -344.5634 0 777000 -344.56342 -344.56342 -4.9164658 -8.2222154 -3.9142175 -2.6129646 -344.56342 0 777100 -344.56342 -344.56342 1.3783884 1.8127476 2.876812 -0.55439435 -344.56342 0 777200 -344.56342 -344.56342 0.15455439 0.21584485 0.18673976 0.061078553 -344.56342 0 777300 -344.56342 -344.56342 0.17819038 0.18388166 0.15475779 0.19593169 -344.56342 0 777400 -344.56342 -344.56342 -0.016902937 -0.01990747 -0.039995377 0.0091940361 -344.56342 0 777500 -344.56342 -344.56342 0.0025380049 -0.011299636 0.02197941 -0.0030657593 -344.56342 0 777600 -344.56342 -344.56342 -8.820438e-06 -2.3911938e-06 -1.4655826e-06 -2.2604538e-05 -344.56342 0 777700 -344.56342 -344.56342 -6.8449744e-09 5.016089e-09 -8.9699466e-10 -2.4654017e-08 -344.56342 0 777787 -344.56342 -344.56342 -3.0185153e-09 1.618618e-09 -9.9452121e-09 -7.2895172e-10 -344.56342 0 Loop time of 21.8019 on 1 procs for 961 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 = -344.562332137 -344.563421817 -344.563421817 Force two-norm initial, final = 0.692837 1.28694e-11 Force max component initial, final = 0.510123 1.22021e-11 Final line search alpha, max atom move = 1 1.22021e-11 Iterations, force evaluations = 961 1922 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.575 | 19.575 | 19.575 | 0.0 | 89.79 Neigh | 0.73885 | 0.73885 | 0.73885 | 0.0 | 3.39 Comm | 0.45867 | 0.45867 | 0.45867 | 0.0 | 2.10 Output | 0.020714 | 0.020714 | 0.020714 | 0.0 | 0.10 Modify | 0.0021071 | 0.0021071 | 0.0021071 | 0.0 | 0.01 Other | | 1.006 | | | 4.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5889 ave 5889 max 5889 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35874 ave 35874 max 35874 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35874 Ave neighs/atom = 309.259 Neighbor list builds = 106 Dangerous builds = 60 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 777787 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 777787 -344.51988 -344.51988 75.714147 -217.25242 139.62756 304.7673 -344.51988 0 777800 -344.52034 -344.52034 16.813569 26.394726 34.751615 -10.705636 -344.52034 0 777900 -344.52046 -344.52046 2.4276566 0.35154409 2.903965 4.0274608 -344.52046 0 778000 -344.52046 -344.52046 -0.43678931 -0.41892494 -0.3635975 -0.52784549 -344.52046 0 778100 -344.52046 -344.52046 -0.065943938 0.22140445 0.079595948 -0.49883222 -344.52046 0 778200 -344.52046 -344.52046 0.048723198 0.054708108 0.075164071 0.016297417 -344.52046 0 778300 -344.52046 -344.52046 0.064911615 0.11743963 0.010508221 0.066786994 -344.52046 0 778400 -344.52046 -344.52046 0.060656209 0.045979633 0.049376961 0.086612033 -344.52046 0 778500 -344.52046 -344.52046 -2.9353386e-07 -0.00065398407 -0.0010911892 0.0017442927 -344.52046 0 778600 -344.52046 -344.52046 -3.4050505e-05 -8.3340289e-06 -6.4740329e-05 -2.9077158e-05 -344.52046 0 778629 -344.52046 -344.52046 -6.2446113e-07 4.3939962e-07 -1.3747556e-06 -9.3802743e-07 -344.52046 0 Loop time of 18.7872 on 1 procs for 842 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 = -344.519879193 -344.520464143 -344.520464143 Force two-norm initial, final = 0.502005 2.27618e-09 Force max component initial, final = 0.373973 1.68694e-09 Final line search alpha, max atom move = 1 1.68694e-09 Iterations, force evaluations = 842 1684 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.878 | 16.878 | 16.878 | 0.0 | 89.84 Neigh | 0.39553 | 0.39553 | 0.39553 | 0.0 | 2.11 Comm | 0.36287 | 0.36287 | 0.36287 | 0.0 | 1.93 Output | 0.02139 | 0.02139 | 0.02139 | 0.0 | 0.11 Modify | 0.023424 | 0.023424 | 0.023424 | 0.0 | 0.12 Other | | 1.106 | | | 5.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5889 ave 5889 max 5889 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35862 ave 35862 max 35862 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35862 Ave neighs/atom = 309.155 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 : 778629 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 778629 -344.4959 -344.4959 35.347261 -127.63026 71.727846 161.94419 -344.4959 0 778700 -344.49609 -344.49609 -0.252471 3.7888239 -3.6575044 -0.88873253 -344.49609 0 778800 -344.49609 -344.49609 -0.36165869 -0.42429935 -1.4200149 0.75933814 -344.49609 0 778900 -344.49609 -344.49609 0.4316637 0.88880569 0.64725694 -0.24107152 -344.49609 0 779000 -344.49609 -344.49609 0.035263379 0.013809838 0.066796082 0.025184218 -344.49609 0 779100 -344.49609 -344.49609 -0.12511922 -0.24331906 0.045370181 -0.17740878 -344.49609 0 779200 -344.49609 -344.49609 0.026346625 0.02234334 0.0030339113 0.053662622 -344.49609 0 779300 -344.49609 -344.49609 0.0066775746 -0.0043920037 0.027177881 -0.0027531532 -344.49609 0 779400 -344.49609 -344.49609 2.462308e-05 4.478096e-05 1.7104864e-06 2.7377794e-05 -344.49609 0 779500 -344.49609 -344.49609 -1.4260668e-06 -1.2210194e-06 -1.2762816e-06 -1.7808994e-06 -344.49609 0 779562 -344.49609 -344.49609 1.4145826e-08 -4.4531468e-08 -1.3227653e-08 1.001966e-07 -344.49609 0 Loop time of 20.6653 on 1 procs for 933 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 = -344.49590346 -344.496091458 -344.496091458 Force two-norm initial, final = 0.274922 1.3597e-10 Force max component initial, final = 0.198735 1.22956e-10 Final line search alpha, max atom move = 1 1.22956e-10 Iterations, force evaluations = 933 1866 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.064 | 19.064 | 19.064 | 0.0 | 92.25 Neigh | 0.27157 | 0.27157 | 0.27157 | 0.0 | 1.31 Comm | 0.3292 | 0.3292 | 0.3292 | 0.0 | 1.59 Output | 0.00033283 | 0.00033283 | 0.00033283 | 0.0 | 0.00 Modify | 0.022882 | 0.022882 | 0.022882 | 0.0 | 0.11 Other | | 0.9768 | | | 4.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5889 ave 5889 max 5889 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35854 ave 35854 max 35854 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35854 Ave neighs/atom = 309.086 Neighbor list builds = 48 Dangerous builds = 26 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 779562 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 779562 -344.49179 -344.49179 1.1363807 -25.332289 11.514617 17.226815 -344.49179 0 779600 -344.4918 -344.4918 0.010410012 5.749677 0.30812132 -6.0265683 -344.4918 0 779700 -344.4918 -344.4918 -3.3606245 -4.072645 -3.8647687 -2.1444597 -344.4918 0 779800 -344.4918 -344.4918 0.77955926 1.5031881 2.0275984 -1.1921087 -344.4918 0 779900 -344.4918 -344.4918 0.077901319 0.062585163 0.034806455 0.13631234 -344.4918 0 780000 -344.4918 -344.4918 -9.1168537e-06 2.7705559e-05 -3.4868241e-05 -2.0187879e-05 -344.4918 0 780096 -344.4918 -344.4918 -5.8741256e-07 -4.8858524e-07 -4.4270356e-07 -8.3094887e-07 -344.4918 0 Loop time of 11.7728 on 1 procs for 534 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 = -344.491787062 -344.491804133 -344.491804133 Force two-norm initial, final = 0.0440623 1.30396e-09 Force max component initial, final = 0.0310887 1.01976e-09 Final line search alpha, max atom move = 1 1.01976e-09 Iterations, force evaluations = 534 1068 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.594 | 10.594 | 10.594 | 0.0 | 89.99 Neigh | 0.18495 | 0.18495 | 0.18495 | 0.0 | 1.57 Comm | 0.12955 | 0.12955 | 0.12955 | 0.0 | 1.10 Output | 0.00019002 | 0.00019002 | 0.00019002 | 0.0 | 0.00 Modify | 0.042356 | 0.042356 | 0.042356 | 0.0 | 0.36 Other | | 0.8218 | | | 6.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5881 ave 5881 max 5881 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35838 ave 35838 max 35838 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35838 Ave neighs/atom = 308.948 Neighbor list builds = 20 Dangerous builds = 11 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 780096 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 780096 -344.5077 -344.5077 -37.253257 72.780673 -52.127381 -132.41306 -344.5077 0 780100 -344.50774 -344.50774 103.53694 146.87118 67.38533 96.354307 -344.50774 0 780200 -344.50779 -344.50779 -1.2588117 6.0211048 -4.9221873 -4.8753525 -344.50779 0 780300 -344.50779 -344.50779 -0.40011033 -0.38082398 -0.58778922 -0.23171779 -344.50779 0 780400 -344.50779 -344.50779 0.069424531 -0.085069889 0.13309209 0.16025139 -344.50779 0 780500 -344.50779 -344.50779 -0.027189044 -0.055957192 -0.003051807 -0.022558133 -344.50779 0 780531 -344.50779 -344.50779 -0.0041495398 -0.0029266708 -0.0035583195 -0.0059636291 -344.50779 0 Loop time of 9.58014 on 1 procs for 435 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 = -344.507696261 -344.507793587 -344.507793587 Force two-norm initial, final = 0.200695 1.2914e-05 Force max component initial, final = 0.162502 7.31891e-06 Final line search alpha, max atom move = 1 7.31891e-06 Iterations, force evaluations = 435 870 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.7219 | 8.7219 | 8.7219 | 0.0 | 91.04 Neigh | 0.1843 | 0.1843 | 0.1843 | 0.0 | 1.92 Comm | 0.14351 | 0.14351 | 0.14351 | 0.0 | 1.50 Output | 0.00015759 | 0.00015759 | 0.00015759 | 0.0 | 0.00 Modify | 0.0009532 | 0.0009532 | 0.0009532 | 0.0 | 0.01 Other | | 0.5293 | | | 5.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5881 ave 5881 max 5881 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35838 ave 35838 max 35838 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35838 Ave neighs/atom = 308.948 Neighbor list builds = 22 Dangerous builds = 13 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 780531 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 780531 -344.54289 -344.54289 -56.951909 182.03338 -105.84283 -247.04628 -344.54289 0 780600 -344.54327 -344.54327 5.7987014 -1.1919961 17.675675 0.91242527 -344.54327 0 780700 -344.54328 -344.54328 0.98811444 2.8159368 1.3251858 -1.1767793 -344.54328 0 780800 -344.54328 -344.54328 -1.3090059 -1.9488303 -1.7336248 -0.24456259 -344.54328 0 780900 -344.54328 -344.54328 0.10599592 0.03450578 0.16702568 0.11645629 -344.54328 0 781000 -344.54328 -344.54328 -0.00014030596 0.032995168 0.035307463 -0.068723549 -344.54328 0 781100 -344.54328 -344.54328 0.0030823808 -0.0024626584 -0.01667882 0.028388621 -344.54328 0 781200 -344.54328 -344.54328 -0.0090952183 -0.0027563075 -0.0073198329 -0.017209514 -344.54328 0 781224 -344.54328 -344.54328 0.0030997159 -0.00068355166 0.0015428276 0.0084398719 -344.54328 0 Loop time of 15.4455 on 1 procs for 693 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 = -344.542885522 -344.543275534 -344.543275534 Force two-norm initial, final = 0.407677 1.43678e-05 Force max component initial, final = 0.303172 1.03578e-05 Final line search alpha, max atom move = 1 1.03578e-05 Iterations, force evaluations = 693 1386 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.259 | 14.259 | 14.259 | 0.0 | 92.32 Neigh | 0.2968 | 0.2968 | 0.2968 | 0.0 | 1.92 Comm | 0.35434 | 0.35434 | 0.35434 | 0.0 | 2.29 Output | 0.00027132 | 0.00027132 | 0.00027132 | 0.0 | 0.00 Modify | 0.0015771 | 0.0015771 | 0.0015771 | 0.0 | 0.01 Other | | 0.5339 | | | 3.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5880 ave 5880 max 5880 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35866 ave 35866 max 35866 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35866 Ave neighs/atom = 309.19 Neighbor list builds = 48 Dangerous builds = 29 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 781224 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 781224 -344.59512 -344.59512 -91.501885 265.4486 -171.72483 -368.22942 -344.59512 0 781300 -344.59596 -344.59596 0.24179352 0.71913785 -2.4644962 2.4707389 -344.59596 0 781400 -344.59597 -344.59597 -5.8663533 -7.7748974 -10.149736 0.32557293 -344.59597 0 781500 -344.59597 -344.59597 -0.110811 -0.041054148 -0.03941317 -0.25196568 -344.59597 0 781600 -344.59597 -344.59597 0.029444835 0.24329974 -0.012514184 -0.14245105 -344.59597 0 781700 -344.59597 -344.59597 -0.075951399 -0.042953689 -0.13539802 -0.049502484 -344.59597 0 781800 -344.59597 -344.59597 -0.0026783973 -0.00047219984 0.004940416 -0.012503408 -344.59597 0 781900 -344.59597 -344.59597 -1.2868973e-05 -2.5583792e-05 -4.11942e-05 2.8171072e-05 -344.59597 0 782000 -344.59597 -344.59597 -2.1910674e-08 1.1852131e-07 -1.5983833e-07 -2.4415006e-08 -344.59597 0 782092 -344.59597 -344.59597 8.0551292e-08 5.4740163e-08 1.1415618e-07 7.2757537e-08 -344.59597 0 Loop time of 19.4275 on 1 procs for 868 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 = -344.59511634 -344.595970934 -344.595970934 Force two-norm initial, final = 0.609131 1.80668e-10 Force max component initial, final = 0.451857 1.40083e-10 Final line search alpha, max atom move = 1 1.40083e-10 Iterations, force evaluations = 868 1736 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.674 | 17.674 | 17.674 | 0.0 | 90.97 Neigh | 0.48837 | 0.48837 | 0.48837 | 0.0 | 2.51 Comm | 0.30237 | 0.30237 | 0.30237 | 0.0 | 1.56 Output | 0.00034308 | 0.00034308 | 0.00034308 | 0.0 | 0.00 Modify | 0.023019 | 0.023019 | 0.023019 | 0.0 | 0.12 Other | | 0.9394 | | | 4.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5879 ave 5879 max 5879 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35855 ave 35855 max 35855 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35855 Ave neighs/atom = 309.095 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 : 782092 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 782092 -344.66088 -344.66088 -106.79356 353.55867 -222.14284 -451.7965 -344.66088 0 782100 -344.66182 -344.66182 -109.83082 -39.616441 -101.45788 -188.41815 -344.66182 0 782200 -344.66221 -344.66221 16.117083 22.486284 2.6939419 23.171022 -344.66221 0 782300 -344.66223 -344.66223 1.6365041 -2.268059 1.9832142 5.1943572 -344.66223 0 782400 -344.66223 -344.66223 -1.7246738 -1.4066262 -2.1245882 -1.6428069 -344.66223 0 782500 -344.66223 -344.66223 0.26059677 0.31840664 0.069670234 0.39371343 -344.66223 0 782600 -344.66223 -344.66223 0.23580002 -0.40978875 0.24625192 0.8709369 -344.66223 0 782700 -344.66223 -344.66223 0.013954186 0.056640193 0.094375463 -0.1091531 -344.66223 0 782800 -344.66223 -344.66223 -0.016739031 -0.013290646 -0.016667336 -0.020259109 -344.66223 0 782900 -344.66223 -344.66223 0.00026564759 0.000134043 0.00015899242 0.00050390735 -344.66223 0 783000 -344.66223 -344.66223 2.3999698e-06 5.2495109e-06 3.957028e-06 -2.0066294e-06 -344.66223 0 783081 -344.66223 -344.66223 -9.5373362e-07 -1.3509843e-06 -7.775541e-07 -7.3266243e-07 -344.66223 0 Loop time of 22.2375 on 1 procs for 989 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 = -344.660877033 -344.662232793 -344.662232793 Force two-norm initial, final = 0.771376 2.62688e-09 Force max component initial, final = 0.554349 1.65702e-09 Final line search alpha, max atom move = 1 1.65702e-09 Iterations, force evaluations = 989 1978 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.192 | 20.192 | 20.192 | 0.0 | 90.80 Neigh | 0.59964 | 0.59964 | 0.59964 | 0.0 | 2.70 Comm | 0.36749 | 0.36749 | 0.36749 | 0.0 | 1.65 Output | 0.00037026 | 0.00037026 | 0.00037026 | 0.0 | 0.00 Modify | 0.022669 | 0.022669 | 0.022669 | 0.0 | 0.10 Other | | 1.056 | | | 4.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5878 ave 5878 max 5878 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35894 ave 35894 max 35894 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35894 Ave neighs/atom = 309.431 Neighbor list builds = 86 Dangerous builds = 54 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 783081 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 783081 -344.73493 -344.73493 -121.56133 400.2828 -259.72138 -505.24543 -344.73493 0 783100 -344.73641 -344.73641 18.092858 -184.37042 61.360928 177.28807 -344.73641 0 783200 -344.7366 -344.7366 10.136991 -1.0142672 13.287706 18.137535 -344.7366 0 783300 -344.73661 -344.73661 0.54570939 0.52074525 1.0811702 0.035212693 -344.73661 0 783400 -344.73662 -344.73662 0.65211553 0.59411736 0.98120192 0.38102729 -344.73662 0 783500 -344.73662 -344.73662 -0.22184094 -0.28641665 -0.41381842 0.034712243 -344.73662 0 783600 -344.73662 -344.73662 -0.10047066 -4.0130585e-05 -0.17556924 -0.12580262 -344.73662 0 783700 -344.73662 -344.73662 -0.079344467 -0.052386952 -0.016460031 -0.16918642 -344.73662 0 783800 -344.73662 -344.73662 -0.01690624 1.2276339e-05 0.033085385 -0.083816381 -344.73662 0 783829 -344.73662 -344.73662 0.0035901809 -0.0020696513 0.0095232495 0.0033169446 -344.73662 0 Loop time of 16.9694 on 1 procs for 748 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 = -344.734926337 -344.736615558 -344.736615558 Force two-norm initial, final = 0.870893 1.40932e-05 Force max component initial, final = 0.61989 1.16846e-05 Final line search alpha, max atom move = 1 1.16846e-05 Iterations, force evaluations = 748 1496 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.922 | 14.922 | 14.922 | 0.0 | 87.93 Neigh | 0.81268 | 0.81268 | 0.81268 | 0.0 | 4.79 Comm | 0.39594 | 0.39594 | 0.39594 | 0.0 | 2.33 Output | 0.00030613 | 0.00030613 | 0.00030613 | 0.0 | 0.00 Modify | 0.022707 | 0.022707 | 0.022707 | 0.0 | 0.13 Other | | 0.816 | | | 4.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5886 ave 5886 max 5886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35878 ave 35878 max 35878 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35878 Ave neighs/atom = 309.293 Neighbor list builds = 98 Dangerous builds = 58 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 783829 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 783829 -344.80982 -344.80982 -108.81803 453.76538 -294.66861 -485.55085 -344.80982 0 783900 -344.81148 -344.81148 -7.2091753 -15.78387 5.2165138 -11.06017 -344.81148 0 784000 -344.81152 -344.81152 3.4132662 8.5714664 1.5716178 0.096714345 -344.81152 0 784100 -344.81152 -344.81152 -0.32769867 0.54723727 -0.4628017 -1.0675316 -344.81152 0 784200 -344.81152 -344.81152 -0.034728989 0.1353489 -0.037080107 -0.20245576 -344.81152 0 784300 -344.81152 -344.81152 0.17656883 0.14129695 0.12303388 0.26537566 -344.81152 0 784400 -344.81152 -344.81152 -0.16273704 -0.20070749 -0.13355748 -0.15394616 -344.81152 0 784500 -344.81152 -344.81152 0.046147328 0.089968398 0.037462321 0.011011267 -344.81152 0 784600 -344.81152 -344.81152 -0.00012781657 -0.00011536647 -0.00023854417 -2.9539056e-05 -344.81152 0 784700 -344.81152 -344.81152 -5.1826742e-07 1.2896419e-06 -7.6483378e-06 4.8038936e-06 -344.81152 0 784800 -344.81152 -344.81152 -3.9542388e-08 -4.1739361e-07 3.2310182e-07 -2.4335371e-08 -344.81152 0 784900 -344.81152 -344.81152 -3.6489664e-09 -2.7652821e-09 7.6587497e-09 -1.5840367e-08 -344.81152 0 784930 -344.81152 -344.81152 -9.1224145e-09 -1.682038e-09 -1.3909965e-08 -1.177524e-08 -344.81152 0 Loop time of 23.4487 on 1 procs for 1101 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -344.809820301 -344.811517139 -344.811517139 Force two-norm initial, final = 0.90926 2.35246e-11 Force max component initial, final = 0.59565 1.70655e-11 Final line search alpha, max atom move = 1 1.70655e-11 Iterations, force evaluations = 1101 2202 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.3 | 21.3 | 21.3 | 0.0 | 90.84 Neigh | 0.69116 | 0.69116 | 0.69116 | 0.0 | 2.95 Comm | 0.35672 | 0.35672 | 0.35672 | 0.0 | 1.52 Output | 0.00041056 | 0.00041056 | 0.00041056 | 0.0 | 0.00 Modify | 0.0023792 | 0.0023792 | 0.0023792 | 0.0 | 0.01 Other | | 1.098 | | | 4.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5878 ave 5878 max 5878 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35874 ave 35874 max 35874 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35874 Ave neighs/atom = 309.259 Neighbor list builds = 100 Dangerous builds = 62 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 784930 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 784930 -344.87604 -344.87604 -97.664678 462.84627 -326.96443 -428.87587 -344.87604 0 785000 -344.87739 -344.87739 -9.4744854 -12.112075 -3.3849443 -12.926437 -344.87739 0 785100 -344.87742 -344.87742 0.89380116 2.7280557 -1.4837361 1.4370839 -344.87742 0 785200 -344.87742 -344.87742 -0.083916195 -0.056724856 -0.22929015 0.034266419 -344.87742 0 785300 -344.87742 -344.87742 -0.12954973 -0.64667579 -0.14930271 0.4073293 -344.87742 0 785400 -344.87742 -344.87742 -0.064708575 -0.061741796 -0.061358448 -0.071025481 -344.87742 0 785500 -344.87742 -344.87742 3.9997909e-05 6.111993e-05 8.4561892e-05 -2.5688094e-05 -344.87742 0 785600 -344.87742 -344.87742 -4.9998696e-06 -6.6982527e-06 -7.7560649e-06 -5.4529103e-07 -344.87742 0 785664 -344.87742 -344.87742 -1.1522812e-06 -2.9338115e-07 -2.2813541e-07 -2.935327e-06 -344.87742 0 Loop time of 15.3684 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 = -344.87604402 -344.87742482 -344.87742482 Force two-norm initial, final = 0.885744 3.66849e-09 Force max component initial, final = 0.567728 3.60085e-09 Final line search alpha, max atom move = 1 3.60085e-09 Iterations, force evaluations = 734 1468 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.876 | 13.876 | 13.876 | 0.0 | 90.29 Neigh | 0.30498 | 0.30498 | 0.30498 | 0.0 | 1.98 Comm | 0.24911 | 0.24911 | 0.24911 | 0.0 | 1.62 Output | 0.00029969 | 0.00029969 | 0.00029969 | 0.0 | 0.00 Modify | 0.01786 | 0.01786 | 0.01786 | 0.0 | 0.12 Other | | 0.9199 | | | 5.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5878 ave 5878 max 5878 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35882 ave 35882 max 35882 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35882 Ave neighs/atom = 309.328 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 : 785664 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 785664 -344.92302 -344.92302 -71.967123 450.8894 -358.73635 -308.05442 -344.92302 0 785700 -344.92377 -344.92377 6.0981568 -4.5777777 21.200873 1.6713752 -344.92377 0 785800 -344.92382 -344.92382 0.95805373 -2.9880338 7.4173173 -1.5551223 -344.92382 0 785900 -344.92382 -344.92382 0.19731134 0.11343984 0.56281471 -0.084320538 -344.92382 0 786000 -344.92382 -344.92382 0.53438331 0.70753629 0.78590134 0.10971231 -344.92382 0 786100 -344.92382 -344.92382 -0.018428759 -0.034535414 0.0067577304 -0.027508592 -344.92382 0 786200 -344.92382 -344.92382 -0.00021680523 -0.0038779831 0.0049272634 -0.001699696 -344.92382 0 786300 -344.92382 -344.92382 0.00047002946 -0.00090586203 0.0017038457 0.00061210471 -344.92382 0 786400 -344.92382 -344.92382 -0.00013848573 -0.00014560866 -0.00011223728 -0.00015761126 -344.92382 0 786403 -344.92382 -344.92382 0.00027625575 0.0026684597 -0.0030569925 0.0012173 -344.92382 0 Loop time of 15.6137 on 1 procs for 739 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -344.923018442 -344.923820373 -344.923820373 Force two-norm initial, final = 0.809264 5.3037e-06 Force max component initial, final = 0.553004 3.75004e-06 Final line search alpha, max atom move = 1 3.75004e-06 Iterations, force evaluations = 739 1478 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.077 | 14.077 | 14.077 | 0.0 | 90.16 Neigh | 0.4328 | 0.4328 | 0.4328 | 0.0 | 2.77 Comm | 0.25353 | 0.25353 | 0.25353 | 0.0 | 1.62 Output | 0.00030589 | 0.00030589 | 0.00030589 | 0.0 | 0.00 Modify | 0.0015712 | 0.0015712 | 0.0015712 | 0.0 | 0.01 Other | | 0.8482 | | | 5.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5878 ave 5878 max 5878 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35870 ave 35870 max 35870 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35870 Ave neighs/atom = 309.224 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 : 786403 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 786403 -344.9402 -344.9402 -23.58772 403.06803 -361.35579 -112.4754 -344.9402 0 786500 -344.94045 -344.94045 -2.8027174 -2.7010032 -2.4706792 -3.2364697 -344.94045 0 786600 -344.94045 -344.94045 -4.8062946 -2.4698406 -4.6176692 -7.3313741 -344.94045 0 786700 -344.94045 -344.94045 -0.19538309 -0.29807556 -0.29191511 0.0038413902 -344.94045 0 786800 -344.94045 -344.94045 -0.022130388 -0.070640961 -0.15511808 0.15936787 -344.94045 0 786900 -344.94045 -344.94045 -0.00020073755 -0.0016944527 0.00094967029 0.0001425697 -344.94045 0 787000 -344.94045 -344.94045 -9.6245554e-05 -0.00015996086 -3.1941478e-05 -9.6834327e-05 -344.94045 0 787015 -344.94045 -344.94045 -0.00016433311 -0.00021197147 -0.00011402996 -0.00016699789 -344.94045 0 Loop time of 12.7958 on 1 procs for 612 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -344.940197418 -344.940448389 -344.940448389 Force two-norm initial, final = 0.679708 5.19744e-07 Force max component initial, final = 0.494316 2.59872e-07 Final line search alpha, max atom move = 1 2.59872e-07 Iterations, force evaluations = 612 1224 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.798 | 11.798 | 11.798 | 0.0 | 92.21 Neigh | 0.28616 | 0.28616 | 0.28616 | 0.0 | 2.24 Comm | 0.21992 | 0.21992 | 0.21992 | 0.0 | 1.72 Output | 0.00021076 | 0.00021076 | 0.00021076 | 0.0 | 0.00 Modify | 0.0013158 | 0.0013158 | 0.0013158 | 0.0 | 0.01 Other | | 0.4898 | | | 3.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5878 ave 5878 max 5878 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35866 ave 35866 max 35866 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35866 Ave neighs/atom = 309.19 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 : 787015 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 787015 -344.91898 -344.91898 31.841828 312.55101 -352.52272 135.49719 -344.91898 0 787100 -344.91923 -344.91923 -3.4672467 3.0253132 -13.574775 0.14772166 -344.91923 0 787200 -344.91924 -344.91924 -2.2004598 -2.6662791 -3.4698169 -0.46528357 -344.91924 0 787300 -344.91924 -344.91924 0.60502403 0.59770406 0.64004064 0.57732739 -344.91924 0 787400 -344.91924 -344.91924 -0.1271722 0.025016931 -0.055953035 -0.3505805 -344.91924 0 787500 -344.91924 -344.91924 0.11059921 0.4513713 0.11851721 -0.2380909 -344.91924 0 787600 -344.91924 -344.91924 0.0061488586 -0.039682781 0.25361932 -0.19548996 -344.91924 0 787700 -344.91924 -344.91924 -0.16102241 -0.15619815 -0.27487927 -0.051989813 -344.91924 0 787800 -344.91924 -344.91924 0.0031073988 0.0025197587 0.00051889268 0.006283545 -344.91924 0 787900 -344.91924 -344.91924 -2.5796868e-07 1.196803e-06 -3.2163514e-06 1.2456423e-06 -344.91924 0 787926 -344.91924 -344.91924 -4.3687907e-09 4.5293494e-09 -5.4302172e-08 3.6666451e-08 -344.91924 0 Loop time of 19.0787 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 = -344.918982476 -344.919237594 -344.919237594 Force two-norm initial, final = 0.603929 5.23718e-10 Force max component initial, final = 0.432315 1.1874e-10 Final line search alpha, max atom move = 1 1.1874e-10 Iterations, force evaluations = 911 1822 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.491 | 17.491 | 17.491 | 0.0 | 91.68 Neigh | 0.3095 | 0.3095 | 0.3095 | 0.0 | 1.62 Comm | 0.31676 | 0.31676 | 0.31676 | 0.0 | 1.66 Output | 0.02247 | 0.02247 | 0.02247 | 0.0 | 0.12 Modify | 0.0019455 | 0.0019455 | 0.0019455 | 0.0 | 0.01 Other | | 0.9369 | | | 4.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5878 ave 5878 max 5878 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35862 ave 35862 max 35862 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35862 Ave neighs/atom = 309.155 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 : 787926 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 787926 -344.85522 -344.85522 90.319731 190.98335 -333.3155 413.29134 -344.85522 0 788000 -344.85642 -344.85642 -14.339149 -17.817803 -28.345005 3.1453601 -344.85642 0 788100 -344.85644 -344.85644 0.76943802 7.6856004 -4.0050373 -1.3722491 -344.85644 0 788200 -344.85644 -344.85644 0.18062039 -0.0094463822 0.49796121 0.053346347 -344.85644 0 788300 -344.85644 -344.85644 -0.08236944 -0.15538444 0.051467144 -0.14319102 -344.85644 0 788400 -344.85644 -344.85644 -4.4639878e-05 -0.0001874039 -5.065983e-05 0.00010414409 -344.85644 0 788500 -344.85644 -344.85644 2.6003387e-06 2.6186155e-06 8.515374e-07 4.3308631e-06 -344.85644 0 788600 -344.85644 -344.85644 1.8779085e-07 2.4912596e-07 1.0875406e-07 2.0549252e-07 -344.85644 0 788681 -344.85644 -344.85644 -8.8845325e-10 -3.2330682e-10 -2.1784734e-10 -2.1242056e-09 -344.85644 0 Loop time of 16.1496 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 = -344.855222124 -344.856444496 -344.856444496 Force two-norm initial, final = 0.709407 4.01839e-12 Force max component initial, final = 0.506855 2.60483e-12 Final line search alpha, max atom move = 1 2.60483e-12 Iterations, force evaluations = 755 1510 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.117 | 14.117 | 14.117 | 0.0 | 87.42 Neigh | 0.61647 | 0.61647 | 0.61647 | 0.0 | 3.82 Comm | 0.40858 | 0.40858 | 0.40858 | 0.0 | 2.53 Output | 0.00025868 | 0.00025868 | 0.00025868 | 0.0 | 0.00 Modify | 0.0016053 | 0.0016053 | 0.0016053 | 0.0 | 0.01 Other | | 1.005 | | | 6.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5880 ave 5880 max 5880 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35866 ave 35866 max 35866 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35866 Ave neighs/atom = 309.19 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 : 788681 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 788681 -344.7507 -344.7507 166.9205 64.827947 -280.27503 716.20859 -344.7507 0 788700 -344.75353 -344.75353 -20.422926 -101.81611 -3.8873581 44.434688 -344.75353 0 788800 -344.75391 -344.75391 8.6203916 -22.756762 16.251143 32.366794 -344.75391 0 788900 -344.75392 -344.75392 0.023952347 1.0233704 2.2951334 -3.2466468 -344.75392 0 789000 -344.75392 -344.75392 -2.6286967 -2.5853135 -2.2288729 -3.0719035 -344.75392 0 789100 -344.75392 -344.75392 1.0074763 0.69205637 0.96480419 1.3655683 -344.75392 0 789200 -344.75392 -344.75392 -0.10979807 -0.15861096 -0.14336246 -0.027420781 -344.75392 0 789300 -344.75392 -344.75392 0.011290666 0.012143554 -0.0085101818 0.030238625 -344.75392 0 789400 -344.75392 -344.75392 0.0030660352 0.001317092 0.0050097816 0.002871232 -344.75392 0 789500 -344.75392 -344.75392 7.6136077e-08 6.930908e-08 1.4907599e-07 1.0023165e-08 -344.75392 0 789600 -344.75392 -344.75392 -1.5900066e-08 -1.7135514e-08 -2.158146e-08 -8.9832241e-09 -344.75392 0 789700 -344.75392 -344.75392 3.789628e-10 -8.2671514e-10 4.5393471e-09 -2.5757436e-09 -344.75392 0 789717 -344.75392 -344.75392 7.1032937e-09 1.9722902e-08 3.8696904e-09 -2.2827113e-09 -344.75392 0 Loop time of 22.0655 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 = -344.750695534 -344.753921977 -344.753921977 Force two-norm initial, final = 0.981368 2.5563e-11 Force max component initial, final = 0.87843 2.41944e-11 Final line search alpha, max atom move = 1 2.41944e-11 Iterations, force evaluations = 1036 2072 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.97 | 19.97 | 19.97 | 0.0 | 90.50 Neigh | 0.69198 | 0.69198 | 0.69198 | 0.0 | 3.14 Comm | 0.23133 | 0.23133 | 0.23133 | 0.0 | 1.05 Output | 0.00041318 | 0.00041318 | 0.00041318 | 0.0 | 0.00 Modify | 0.022589 | 0.022589 | 0.022589 | 0.0 | 0.10 Other | | 1.149 | | | 5.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5881 ave 5881 max 5881 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35886 ave 35886 max 35886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35886 Ave neighs/atom = 309.362 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 : 789717 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 789717 -344.61286 -344.61286 227.4657 -50.391052 -227.02334 959.8115 -344.61286 0 789800 -344.61844 -344.61844 7.6394392 -9.3865669 14.907163 17.397721 -344.61844 0 789900 -344.61852 -344.61852 -0.13878946 0.095806845 6.1955571 -6.7077323 -344.61852 0 790000 -344.61852 -344.61852 -0.27225273 -1.2662587 -0.8831489 1.3326494 -344.61852 0 790100 -344.61852 -344.61852 -0.23496016 -0.1066853 -0.15578317 -0.44241203 -344.61852 0 790200 -344.61852 -344.61852 -0.013445984 -0.057454939 0.034604784 -0.017487798 -344.61852 0 790300 -344.61852 -344.61852 0.017035568 -0.0059988013 0.037859135 0.019246369 -344.61852 0 790346 -344.61852 -344.61852 -0.03388103 0.008417643 -0.068528976 -0.041531757 -344.61852 0 Loop time of 13.7528 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 = -344.612862529 -344.618519801 -344.618519801 Force two-norm initial, final = 1.2602 0.000106809 Force max component initial, final = 1.17741 8.40938e-05 Final line search alpha, max atom move = 1 8.40938e-05 Iterations, force evaluations = 629 1258 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.699 | 11.699 | 11.699 | 0.0 | 85.07 Neigh | 0.86287 | 0.86287 | 0.86287 | 0.0 | 6.27 Comm | 0.34167 | 0.34167 | 0.34167 | 0.0 | 2.48 Output | 0.00024271 | 0.00024271 | 0.00024271 | 0.0 | 0.00 Modify | 0.017694 | 0.017694 | 0.017694 | 0.0 | 0.13 Other | | 0.8314 | | | 6.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5890 ave 5890 max 5890 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35854 ave 35854 max 35854 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35854 Ave neighs/atom = 309.086 Neighbor list builds = 120 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 : 790346 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 790346 -344.45255 -344.45255 265.66295 -163.02171 -187.83431 1147.8449 -344.45255 0 790400 -344.45997 -344.45997 -10.119723 1.2064695 0.00037234226 -31.56601 -344.45997 0 790500 -344.4603 -344.4603 -21.340741 -2.4177007 -45.740684 -15.863837 -344.4603 0 790600 -344.46032 -344.46032 2.0028559 3.057944 3.5756074 -0.62498377 -344.46032 0 790700 -344.46032 -344.46032 3.2396886 -0.60060621 4.070425 6.2492472 -344.46032 0 790800 -344.46032 -344.46032 -0.026429915 0.0053717138 0.0067493581 -0.091410818 -344.46032 0 790900 -344.46032 -344.46032 -0.065718492 -0.12812606 -0.049221295 -0.019808123 -344.46032 0 791000 -344.46032 -344.46032 -0.034961619 -0.047919763 -0.080173085 0.023207993 -344.46032 0 791100 -344.46032 -344.46032 -0.0038610261 -0.0082437231 -0.0074927262 0.0041533709 -344.46032 0 791200 -344.46032 -344.46032 -2.4788862e-05 -0.00055181166 0.001008877 -0.00053143192 -344.46032 0 791300 -344.46032 -344.46032 -1.271807e-06 -4.3080178e-06 -2.9487648e-07 7.8747324e-07 -344.46032 0 791400 -344.46032 -344.46032 -2.7218477e-08 -2.9734194e-07 -4.5804051e-08 2.6149056e-07 -344.46032 0 Loop time of 22.5113 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 = -344.452549333 -344.460318494 -344.460318494 Force two-norm initial, final = 1.49857 4.91361e-10 Force max component initial, final = 1.40843 3.65012e-10 Final line search alpha, max atom move = 1 3.65012e-10 Iterations, force evaluations = 1054 2108 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.917 | 19.917 | 19.917 | 0.0 | 88.48 Neigh | 0.92748 | 0.92748 | 0.92748 | 0.0 | 4.12 Comm | 0.41007 | 0.41007 | 0.41007 | 0.0 | 1.82 Output | 0.00036502 | 0.00036502 | 0.00036502 | 0.0 | 0.00 Modify | 0.022542 | 0.022542 | 0.022542 | 0.0 | 0.10 Other | | 1.233 | | | 5.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5890 ave 5890 max 5890 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35834 ave 35834 max 35834 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35834 Ave neighs/atom = 308.914 Neighbor list builds = 137 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 : 791400 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 791400 -344.28082 -344.28082 303.68769 -233.02255 -138.0289 1282.1145 -344.28082 0 791500 -344.28999 -344.28999 2.3293821 9.4144567 -5.1911464 2.7648362 -344.28999 0 791600 -344.29002 -344.29002 2.7337877 4.6410234 4.5403987 -0.98005888 -344.29002 0 791700 -344.29003 -344.29003 -0.8372179 0.33501164 -0.66301672 -2.1836486 -344.29003 0 791800 -344.29003 -344.29003 0.66656042 0.89517091 0.20127208 0.90323827 -344.29003 0 791900 -344.29003 -344.29003 -0.025123052 -0.036265358 -0.03723805 -0.0018657472 -344.29003 0 792000 -344.29003 -344.29003 -0.0032272102 0.0034055373 0.009810603 -0.022897771 -344.29003 0 792100 -344.29003 -344.29003 -1.1602299e-05 -1.5789768e-05 -1.029047e-05 -8.7266594e-06 -344.29003 0 792141 -344.29003 -344.29003 3.2269263e-05 3.347255e-05 3.1867153e-05 3.1468084e-05 -344.29003 0 Loop time of 15.9453 on 1 procs for 741 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -344.28082441 -344.290026933 -344.290026933 Force two-norm initial, final = 1.66973 7.04686e-08 Force max component initial, final = 1.57363 4.11056e-08 Final line search alpha, max atom move = 1 4.11056e-08 Iterations, force evaluations = 741 1482 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.123 | 14.123 | 14.123 | 0.0 | 88.57 Neigh | 0.65333 | 0.65333 | 0.65333 | 0.0 | 4.10 Comm | 0.43682 | 0.43682 | 0.43682 | 0.0 | 2.74 Output | 0.00025082 | 0.00025082 | 0.00025082 | 0.0 | 0.00 Modify | 0.0015361 | 0.0015361 | 0.0015361 | 0.0 | 0.01 Other | | 0.7307 | | | 4.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5890 ave 5890 max 5890 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35810 ave 35810 max 35810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35810 Ave neighs/atom = 308.707 Neighbor list builds = 98 Dangerous builds = 59 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 792141 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 792141 -344.10821 -344.10821 306.71855 -293.46591 -96.085903 1309.7075 -344.10821 0 792200 -344.11731 -344.11731 -10.74707 6.6813377 -15.143469 -23.77908 -344.11731 0 792300 -344.11765 -344.11765 0.1840162 -0.88370213 3.6211249 -2.1853742 -344.11765 0 792400 -344.11765 -344.11765 2.3942227 4.606344 -0.30507713 2.8814012 -344.11765 0 792500 -344.11765 -344.11765 0.41303943 -0.059175926 0.51059928 0.78769492 -344.11765 0 792600 -344.11765 -344.11765 0.089287658 0.15390157 0.12744216 -0.013480756 -344.11765 0 792700 -344.11765 -344.11765 0.0011879089 -0.031673991 -0.012523534 0.047761252 -344.11765 0 792764 -344.11765 -344.11765 0.00077424709 -0.0014923146 -0.00029911961 0.0041141755 -344.11765 0 Loop time of 13.61 on 1 procs for 623 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -344.108213571 -344.117654403 -344.117654403 Force two-norm initial, final = 1.71415 5.69437e-06 Force max component initial, final = 1.60804 5.05045e-06 Final line search alpha, max atom move = 1 5.05045e-06 Iterations, force evaluations = 623 1246 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.017 | 12.017 | 12.017 | 0.0 | 88.29 Neigh | 0.68092 | 0.68092 | 0.68092 | 0.0 | 5.00 Comm | 0.25903 | 0.25903 | 0.25903 | 0.0 | 1.90 Output | 0.00021958 | 0.00021958 | 0.00021958 | 0.0 | 0.00 Modify | 0.0013096 | 0.0013096 | 0.0013096 | 0.0 | 0.01 Other | | 0.6519 | | | 4.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5890 ave 5890 max 5890 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35795 ave 35795 max 35795 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35795 Ave neighs/atom = 308.578 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 : 792764 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 792764 -344.08438 -344.08438 56.662421 3.5222473 -78.292662 244.75768 -344.08438 0 792800 -344.0847 -344.0847 -1.1388712 -11.357497 27.768395 -19.827512 -344.0847 0 792900 -344.08472 -344.08472 0.83503786 0.14480415 1.4165769 0.94373253 -344.08472 0 793000 -344.08472 -344.08472 -0.36495003 -0.12768695 -0.58694848 -0.38021465 -344.08472 0 793100 -344.08472 -344.08472 -0.22638193 0.4287142 -0.011200746 -1.0966592 -344.08472 0 793200 -344.08472 -344.08472 -0.026403282 -0.037844473 0.016636119 -0.058001492 -344.08472 0 793300 -344.08472 -344.08472 -0.00013655903 7.1367294e-05 -0.00030249563 -0.00017854874 -344.08472 0 793400 -344.08472 -344.08472 -1.745202e-05 -3.9415034e-05 -1.4057095e-05 1.1160689e-06 -344.08472 0 793462 -344.08472 -344.08472 -3.6519049e-07 3.3679201e-07 -1.2094953e-06 -2.2286814e-07 -344.08472 0 Loop time of 14.6918 on 1 procs for 698 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -344.084383236 -344.084722864 -344.084722864 Force two-norm initial, final = 0.32677 2.49865e-09 Force max component initial, final = 0.300616 1.48568e-09 Final line search alpha, max atom move = 1 1.48568e-09 Iterations, force evaluations = 698 1396 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.45 | 13.45 | 13.45 | 0.0 | 91.54 Neigh | 0.38188 | 0.38188 | 0.38188 | 0.0 | 2.60 Comm | 0.27106 | 0.27106 | 0.27106 | 0.0 | 1.84 Output | 0.00026917 | 0.00026917 | 0.00026917 | 0.0 | 0.00 Modify | 0.0014572 | 0.0014572 | 0.0014572 | 0.0 | 0.01 Other | | 0.5876 | | | 4.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5890 ave 5890 max 5890 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35779 ave 35779 max 35779 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35779 Ave neighs/atom = 308.44 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 : 793462 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 793462 -343.90609 -343.90609 303.64735 -321.76672 -81.087834 1313.7966 -343.90609 0 793500 -343.91485 -343.91485 47.402754 -102.37427 181.16741 63.415123 -343.91485 0 793600 -343.91528 -343.91528 -0.39108938 -6.1773674 5.9908808 -0.98678152 -343.91528 0 793700 -343.91529 -343.91529 2.0766593 2.8278042 2.9928855 0.40928814 -343.91529 0 793800 -343.91529 -343.91529 -0.8746487 0.38421471 -0.24708201 -2.7610788 -343.91529 0 793900 -343.91529 -343.91529 0.15669662 0.20278326 0.23244306 0.034863548 -343.91529 0 794000 -343.91529 -343.91529 0.12517071 0.13561793 -0.028997249 0.26889143 -343.91529 0 794100 -343.91529 -343.91529 0.088241286 0.033716381 0.13244151 0.09856597 -343.91529 0 794200 -343.91529 -343.91529 -0.013791152 -0.0051544724 -0.0050157103 -0.031203273 -343.91529 0 794225 -343.91529 -343.91529 -0.018991152 -0.01413518 -0.028631273 -0.014207003 -343.91529 0 Loop time of 16.4909 on 1 procs for 763 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.906088913 -343.91528761 -343.91528761 Force two-norm initial, final = 1.72469 5.77332e-05 Force max component initial, final = 1.61374 3.51784e-05 Final line search alpha, max atom move = 1 3.51784e-05 Iterations, force evaluations = 763 1526 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.437 | 14.437 | 14.437 | 0.0 | 87.54 Neigh | 0.73912 | 0.73912 | 0.73912 | 0.0 | 4.48 Comm | 0.48406 | 0.48406 | 0.48406 | 0.0 | 2.94 Output | 0.00030231 | 0.00030231 | 0.00030231 | 0.0 | 0.00 Modify | 0.0016115 | 0.0016115 | 0.0016115 | 0.0 | 0.01 Other | | 0.829 | | | 5.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5890 ave 5890 max 5890 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35787 ave 35787 max 35787 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35787 Ave neighs/atom = 308.509 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 : 794225 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 794225 -343.75209 -343.75209 274.01275 -335.09426 -63.365579 1220.4981 -343.75209 0 794300 -343.75974 -343.75974 2.8336906 -16.354134 14.586251 10.268954 -343.75974 0 794400 -343.75987 -343.75987 -1.8470819 0.22529544 -7.4998129 1.7332718 -343.75987 0 794500 -343.75988 -343.75988 0.25451998 0.42443323 0.19936133 0.13976538 -343.75988 0 794600 -343.75988 -343.75988 0.13327217 0.24014656 0.42305576 -0.2633858 -343.75988 0 794700 -343.75988 -343.75988 0.1251592 0.0085627492 0.19416379 0.17275106 -343.75988 0 794800 -343.75988 -343.75988 -0.00093591314 -0.033148018 0.021231966 0.0091083118 -343.75988 0 794810 -343.75988 -343.75988 -0.0093271538 -0.023656828 0.021422256 -0.025746889 -343.75988 0 Loop time of 12.7818 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 = -343.752090026 -343.759875525 -343.759875525 Force two-norm initial, final = 1.61151 8.72995e-05 Force max component initial, final = 1.49969 3.16325e-05 Final line search alpha, max atom move = 1 3.16325e-05 Iterations, force evaluations = 585 1170 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.103 | 11.103 | 11.103 | 0.0 | 86.86 Neigh | 0.73994 | 0.73994 | 0.73994 | 0.0 | 5.79 Comm | 0.21523 | 0.21523 | 0.21523 | 0.0 | 1.68 Output | 0.00022173 | 0.00022173 | 0.00022173 | 0.0 | 0.00 Modify | 0.0012214 | 0.0012214 | 0.0012214 | 0.0 | 0.01 Other | | 0.7227 | | | 5.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5889 ave 5889 max 5889 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35768 ave 35768 max 35768 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35768 Ave neighs/atom = 308.345 Neighbor list builds = 98 Dangerous builds = 55 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 794810 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 794810 -343.61681 -343.61681 252.4355 -298.02198 -35.649409 1090.9779 -343.61681 0 794900 -343.62285 -343.62285 -36.996839 -19.615279 -65.878707 -25.496531 -343.62285 0 795000 -343.62294 -343.62294 -1.114316 -0.587049 -5.0162138 2.2603148 -343.62294 0 795100 -343.62294 -343.62294 0.67045785 -1.9983871 0.34225593 3.6675047 -343.62294 0 795200 -343.62294 -343.62294 -0.23241877 0.025385701 -0.06553415 -0.65710787 -343.62294 0 795300 -343.62294 -343.62294 0.63180192 0.45378983 0.50727023 0.93434572 -343.62294 0 795400 -343.62294 -343.62294 0.13367137 0.15281193 0.11390612 0.13429606 -343.62294 0 795500 -343.62294 -343.62294 0.10305985 0.24563478 0.15008379 -0.086539027 -343.62294 0 795600 -343.62294 -343.62294 -0.0032469557 -0.044677308 0.01647905 0.018457391 -343.62294 0 795700 -343.62294 -343.62294 7.3958285e-06 -0.011041191 0.0014328931 0.009630485 -343.62294 0 795741 -343.62294 -343.62294 -0.0028462769 -0.019007864 0.0026156623 0.0078533711 -343.62294 0 Loop time of 19.97 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 = -343.616809575 -343.622940958 -343.622940958 Force two-norm initial, final = 1.43848 3.05051e-05 Force max component initial, final = 1.341 2.33752e-05 Final line search alpha, max atom move = 1 2.33752e-05 Iterations, force evaluations = 931 1862 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.889 | 17.889 | 17.889 | 0.0 | 89.58 Neigh | 0.72382 | 0.72382 | 0.72382 | 0.0 | 3.62 Comm | 0.30257 | 0.30257 | 0.30257 | 0.0 | 1.52 Output | 0.00035048 | 0.00035048 | 0.00035048 | 0.0 | 0.00 Modify | 0.042755 | 0.042755 | 0.042755 | 0.0 | 0.21 Other | | 1.011 | | | 5.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5880 ave 5880 max 5880 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35756 ave 35756 max 35756 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35756 Ave neighs/atom = 308.241 Neighbor list builds = 111 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 : 795741 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 795741 -343.50281 -343.50281 208.06857 -268.03972 -32.182501 924.42792 -343.50281 0 795800 -343.50709 -343.50709 58.925448 65.096149 40.54756 71.132633 -343.50709 0 795900 -343.50721 -343.50721 10.517151 -14.914976 7.0837704 39.38266 -343.50721 0 796000 -343.50722 -343.50722 0.39982496 0.6688326 -0.036965239 0.5676075 -343.50722 0 796100 -343.50722 -343.50722 0.33150546 0.18309681 0.24144796 0.56997162 -343.50722 0 796200 -343.50722 -343.50722 -0.58363481 -1.3516744 -0.53377481 0.13454476 -343.50722 0 796300 -343.50722 -343.50722 0.19671705 0.26311689 0.28929744 0.037736819 -343.50722 0 796400 -343.50722 -343.50722 -0.0048044434 -0.011380765 -0.011895698 0.0088631325 -343.50722 0 796500 -343.50722 -343.50722 -0.00027492408 -0.00016632564 -0.00038475695 -0.00027368964 -343.50722 0 796512 -343.50722 -343.50722 0.0001658615 0.00061887813 -0.00012017615 -1.117477e-06 -343.50722 0 Loop time of 17.1906 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 = energy tolerance Energy initial, next-to-last, final = -343.50280991 -343.507224112 -343.507224112 Force two-norm initial, final = 1.22388 7.76124e-07 Force max component initial, final = 1.13665 7.61266e-07 Final line search alpha, max atom move = 1 7.61266e-07 Iterations, force evaluations = 771 1542 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.756 | 14.756 | 14.756 | 0.0 | 85.84 Neigh | 1.2844 | 1.2844 | 1.2844 | 0.0 | 7.47 Comm | 0.34273 | 0.34273 | 0.34273 | 0.0 | 1.99 Output | 0.00030494 | 0.00030494 | 0.00030494 | 0.0 | 0.00 Modify | 0.0016341 | 0.0016341 | 0.0016341 | 0.0 | 0.01 Other | | 0.8052 | | | 4.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5879 ave 5879 max 5879 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35746 ave 35746 max 35746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35746 Ave neighs/atom = 308.155 Neighbor list builds = 188 Dangerous builds = 116 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 796512 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 796512 -343.41172 -343.41172 170.36492 -217.66712 -17.988984 746.75086 -343.41172 0 796600 -343.41454 -343.41454 1.0230626 -4.9332306 5.0287763 2.9736422 -343.41454 0 796700 -343.41456 -343.41456 -2.716382 -1.5333724 -4.7882661 -1.8275076 -343.41456 0 796800 -343.41456 -343.41456 0.64757029 1.4084451 0.42302942 0.11123631 -343.41456 0 796900 -343.41456 -343.41456 0.1264566 0.070765823 0.078860889 0.22974307 -343.41456 0 797000 -343.41456 -343.41456 0.33519285 0.19623469 0.20201934 0.60732452 -343.41456 0 797100 -343.41456 -343.41456 0.12315504 0.27297681 0.16215267 -0.06566436 -343.41456 0 797150 -343.41456 -343.41456 0.019563126 0.021598238 0.021769898 0.015321241 -343.41456 0 Loop time of 13.687 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 = -343.411722847 -343.414562072 -343.414562072 Force two-norm initial, final = 0.988376 4.47243e-05 Force max component initial, final = 0.918436 2.67798e-05 Final line search alpha, max atom move = 1 2.67798e-05 Iterations, force evaluations = 638 1276 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.21 | 12.21 | 12.21 | 0.0 | 89.21 Neigh | 0.50116 | 0.50116 | 0.50116 | 0.0 | 3.66 Comm | 0.29862 | 0.29862 | 0.29862 | 0.0 | 2.18 Output | 0.00022078 | 0.00022078 | 0.00022078 | 0.0 | 0.00 Modify | 0.0013566 | 0.0013566 | 0.0013566 | 0.0 | 0.01 Other | | 0.6752 | | | 4.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5878 ave 5878 max 5878 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35746 ave 35746 max 35746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35746 Ave neighs/atom = 308.155 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 : 797150 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 797150 -343.34475 -343.34475 127.45026 -154.32858 -6.5765423 543.2559 -343.34475 0 797200 -343.34624 -343.34624 13.113834 34.650973 18.750731 -14.060203 -343.34624 0 797300 -343.34629 -343.34629 0.94549743 0.93438166 0.74491944 1.1571912 -343.34629 0 797400 -343.3463 -343.3463 -0.60245547 0.78814571 -1.0556681 -1.539844 -343.3463 0 797500 -343.3463 -343.3463 -0.48061705 -0.67030316 -1.9197945 1.1482465 -343.3463 0 797600 -343.3463 -343.3463 0.0022014232 0.037764634 -0.0015763027 -0.029584061 -343.3463 0 797700 -343.3463 -343.3463 -5.9140895e-06 1.1386262e-05 -3.4427499e-05 5.298968e-06 -343.3463 0 797800 -343.3463 -343.3463 2.5176757e-06 4.1297298e-06 2.6485208e-08 3.396812e-06 -343.3463 0 797884 -343.3463 -343.3463 -1.6748952e-08 -2.6831981e-08 -5.1685569e-08 2.8270694e-08 -343.3463 0 Loop time of 15.6874 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 = -343.344748658 -343.346297685 -343.346297685 Force two-norm initial, final = 0.718361 1.15039e-10 Force max component initial, final = 0.66831 6.35916e-11 Final line search alpha, max atom move = 1 6.35916e-11 Iterations, force evaluations = 734 1468 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.895 | 13.895 | 13.895 | 0.0 | 88.57 Neigh | 0.51241 | 0.51241 | 0.51241 | 0.0 | 3.27 Comm | 0.38564 | 0.38564 | 0.38564 | 0.0 | 2.46 Output | 0.00024796 | 0.00024796 | 0.00024796 | 0.0 | 0.00 Modify | 0.0015144 | 0.0015144 | 0.0015144 | 0.0 | 0.01 Other | | 0.893 | | | 5.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5878 ave 5878 max 5878 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35766 ave 35766 max 35766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35766 Ave neighs/atom = 308.328 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 : 797884 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 797884 -343.30226 -343.30226 81.627075 -102.39964 -3.0943971 350.37526 -343.30226 0 797900 -343.30281 -343.30281 -83.523415 -188.93378 -27.181188 -34.455283 -343.30281 0 798000 -343.3029 -343.3029 0.29575905 -1.3685232 -0.74366922 2.9994696 -343.3029 0 798100 -343.3029 -343.3029 -0.22242239 0.21813254 0.24743963 -1.1328393 -343.3029 0 798200 -343.3029 -343.3029 -0.13244617 -0.19093094 -0.19157938 -0.014828183 -343.3029 0 798300 -343.3029 -343.3029 -0.053331885 -0.024016331 -0.012011604 -0.12396772 -343.3029 0 798400 -343.3029 -343.3029 0.054164129 0.074842066 0.10622399 -0.018573665 -343.3029 0 798456 -343.3029 -343.3029 0.0052379439 0.0046944451 0.0065942109 0.0044251755 -343.3029 0 Loop time of 12.2445 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 = -343.302255014 -343.302897852 -343.302897852 Force two-norm initial, final = 0.463831 1.14229e-05 Force max component initial, final = 0.431104 8.11428e-06 Final line search alpha, max atom move = 1 8.11428e-06 Iterations, force evaluations = 572 1144 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.899 | 10.899 | 10.899 | 0.0 | 89.01 Neigh | 0.42612 | 0.42612 | 0.42612 | 0.0 | 3.48 Comm | 0.24799 | 0.24799 | 0.24799 | 0.0 | 2.03 Output | 0.00022268 | 0.00022268 | 0.00022268 | 0.0 | 0.00 Modify | 0.0011799 | 0.0011799 | 0.0011799 | 0.0 | 0.01 Other | | 0.6701 | | | 5.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5886 ave 5886 max 5886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35770 ave 35770 max 35770 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35770 Ave neighs/atom = 308.362 Neighbor list builds = 62 Dangerous builds = 39 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 798456 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 798456 -343.28471 -343.28471 28.542757 -43.372522 -2.1285906 131.12938 -343.28471 0 798500 -343.28483 -343.28483 -4.1746429 -3.3524755 -8.7286028 -0.44285028 -343.28483 0 798600 -343.28483 -343.28483 1.0150457 -1.024863 -1.7223313 5.7923314 -343.28483 0 798700 -343.28484 -343.28484 -1.8435439 -1.9222486 -1.6738987 -1.9344845 -343.28484 0 798800 -343.28484 -343.28484 0.18714659 0.13220812 0.13842176 0.29080989 -343.28484 0 798900 -343.28484 -343.28484 -0.18766031 -0.24092321 -0.23543379 -0.086623919 -343.28484 0 799000 -343.28484 -343.28484 0.08910942 0.13054334 0.12018825 0.01659667 -343.28484 0 799100 -343.28484 -343.28484 0.12681776 0.1189045 0.12257389 0.1389749 -343.28484 0 799200 -343.28484 -343.28484 0.0093671027 0.0061773323 0.007958285 0.013965691 -343.28484 0 799267 -343.28484 -343.28484 -0.0054700598 -0.0088226671 -0.010184192 0.0025966794 -343.28484 0 Loop time of 16.846 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 = -343.284712274 -343.284835949 -343.284835949 Force two-norm initial, final = 0.177595 2.49592e-05 Force max component initial, final = 0.161361 1.25325e-05 Final line search alpha, max atom move = 1 1.25325e-05 Iterations, force evaluations = 811 1622 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.354 | 15.354 | 15.354 | 0.0 | 91.15 Neigh | 0.15 | 0.15 | 0.15 | 0.0 | 0.89 Comm | 0.31595 | 0.31595 | 0.31595 | 0.0 | 1.88 Output | 0.0003252 | 0.0003252 | 0.0003252 | 0.0 | 0.00 Modify | 0.0016775 | 0.0016775 | 0.0016775 | 0.0 | 0.01 Other | | 1.024 | | | 6.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5886 ave 5886 max 5886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35770 ave 35770 max 35770 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35770 Ave neighs/atom = 308.362 Neighbor list builds = 24 Dangerous builds = 15 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 799267 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 799267 -343.29214 -343.29214 -17.709577 10.278976 -1.1137672 -62.293939 -343.29214 0 799300 -343.29217 -343.29217 -5.9276915 -6.0306 -2.845671 -8.9068034 -343.29217 0 799400 -343.29217 -343.29217 0.30341317 -1.5369774 1.9937748 0.45344211 -343.29217 0 799500 -343.29217 -343.29217 0.081426042 0.11480021 0.069049389 0.060428529 -343.29217 0 799600 -343.29217 -343.29217 -0.24523847 -0.17256168 -0.36830011 -0.19485363 -343.29217 0 799660 -343.29217 -343.29217 -0.0031159883 -0.031107831 -0.021062063 0.042821928 -343.29217 0 Loop time of 8.33066 on 1 procs for 393 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.292138054 -343.292174873 -343.292174873 Force two-norm initial, final = 0.0822205 7.15241e-05 Force max component initial, final = 0.076659 5.26967e-05 Final line search alpha, max atom move = 1 5.26967e-05 Iterations, force evaluations = 393 786 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.431 | 7.431 | 7.431 | 0.0 | 89.20 Neigh | 0.18296 | 0.18296 | 0.18296 | 0.0 | 2.20 Comm | 0.20125 | 0.20125 | 0.20125 | 0.0 | 2.42 Output | 0.0001502 | 0.0001502 | 0.0001502 | 0.0 | 0.00 Modify | 0.021214 | 0.021214 | 0.021214 | 0.0 | 0.25 Other | | 0.4941 | | | 5.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5886 ave 5886 max 5886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35766 ave 35766 max 35766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35766 Ave neighs/atom = 308.328 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 : 799660 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 799660 -343.32441 -343.32441 -65.009087 70.695812 0.66501339 -266.38809 -343.32441 0 799700 -343.32476 -343.32476 3.2395257 -5.9931819 23.983669 -8.2719101 -343.32476 0 799800 -343.32477 -343.32477 1.4343395 1.9229499 2.4253617 -0.04529303 -343.32477 0 799900 -343.32478 -343.32478 2.6658779 1.4894404 4.1389737 2.3692195 -343.32478 0 800000 -343.32478 -343.32478 0.51588517 0.92652566 -0.071183261 0.6923131 -343.32478 0 800100 -343.32478 -343.32478 0.016482666 -0.0076250015 -0.0096997241 0.066772724 -343.32478 0 800184 -343.32478 -343.32478 0.0014297279 -0.018130345 -0.031387644 0.053807173 -343.32478 0 Loop time of 11.1248 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 = -343.324408033 -343.324776838 -343.324776838 Force two-norm initial, final = 0.349859 8.65929e-05 Force max component initial, final = 0.32781 6.62144e-05 Final line search alpha, max atom move = 1 6.62144e-05 Iterations, force evaluations = 524 1048 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.106 | 10.106 | 10.106 | 0.0 | 90.84 Neigh | 0.26878 | 0.26878 | 0.26878 | 0.0 | 2.42 Comm | 0.15805 | 0.15805 | 0.15805 | 0.0 | 1.42 Output | 0.00018764 | 0.00018764 | 0.00018764 | 0.0 | 0.00 Modify | 0.0011067 | 0.0011067 | 0.0011067 | 0.0 | 0.01 Other | | 0.591 | | | 5.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5877 ave 5877 max 5877 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35762 ave 35762 max 35762 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35762 Ave neighs/atom = 308.293 Neighbor list builds = 45 Dangerous builds = 25 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 800184 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 800184 -343.38115 -343.38115 -101.93878 132.29649 7.0450307 -445.15785 -343.38115 0 800200 -343.38208 -343.38208 0.49793866 -43.064545 66.653112 -22.094752 -343.38208 0 800300 -343.38223 -343.38223 -5.1249241 -3.2659704 -12.830281 0.72147927 -343.38223 0 800400 -343.38223 -343.38223 -1.4156303 -0.9505654 -1.6510111 -1.6453144 -343.38223 0 800500 -343.38223 -343.38223 0.21241099 -0.11384335 0.36820733 0.382869 -343.38223 0 800600 -343.38223 -343.38223 -0.016833813 -0.012280369 0.074012182 -0.11223325 -343.38223 0 800700 -343.38223 -343.38223 -0.0034780087 0.00097586667 -0.0060330796 -0.0053768131 -343.38223 0 800712 -343.38223 -343.38223 0.0076881133 0.031249102 0.031813885 -0.039998647 -343.38223 0 Loop time of 11.4155 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 = -343.381154078 -343.382230527 -343.382230527 Force two-norm initial, final = 0.590354 7.38927e-05 Force max component initial, final = 0.547751 4.92181e-05 Final line search alpha, max atom move = 1 4.92181e-05 Iterations, force evaluations = 528 1056 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.05 | 10.05 | 10.05 | 0.0 | 88.04 Neigh | 0.60729 | 0.60729 | 0.60729 | 0.0 | 5.32 Comm | 0.17241 | 0.17241 | 0.17241 | 0.0 | 1.51 Output | 0.00024486 | 0.00024486 | 0.00024486 | 0.0 | 0.00 Modify | 0.0011327 | 0.0011327 | 0.0011327 | 0.0 | 0.01 Other | | 0.5844 | | | 5.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5870 ave 5870 max 5870 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35750 ave 35750 max 35750 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35750 Ave neighs/atom = 308.19 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 : 800712 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 800712 -343.46209 -343.46209 -139.60411 189.98132 9.9961605 -618.78981 -343.46209 0 800800 -343.46419 -343.46419 -31.384373 4.7737395 -70.250701 -28.676158 -343.46419 0 800900 -343.46422 -343.46422 2.1668668 2.1308996 0.12014628 4.2495544 -343.46422 0 801000 -343.46422 -343.46422 -0.032440658 -0.32454801 -0.074886112 0.30211215 -343.46422 0 801100 -343.46422 -343.46422 -0.042805806 -0.1350846 -0.097675263 0.10434245 -343.46422 0 801200 -343.46422 -343.46422 -0.020030896 -0.053157172 0.009668558 -0.016604074 -343.46422 0 801300 -343.46422 -343.46422 -0.0083507862 -0.0041299367 -0.00071896363 -0.020203458 -343.46422 0 801400 -343.46422 -343.46422 -0.0079520281 0.018585717 -0.034497573 -0.0079442281 -343.46422 0 801494 -343.46422 -343.46422 -3.8902544e-06 -3.4606414e-05 -1.1761134e-05 3.4696785e-05 -343.46422 0 Loop time of 16.7274 on 1 procs for 782 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.462091952 -343.46421739 -343.46421739 Force two-norm initial, final = 0.823071 1.57981e-07 Force max component initial, final = 0.761287 4.26887e-08 Final line search alpha, max atom move = 1 4.26887e-08 Iterations, force evaluations = 782 1564 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.921 | 14.921 | 14.921 | 0.0 | 89.20 Neigh | 0.61548 | 0.61548 | 0.61548 | 0.0 | 3.68 Comm | 0.28331 | 0.28331 | 0.28331 | 0.0 | 1.69 Output | 0.00028467 | 0.00028467 | 0.00028467 | 0.0 | 0.00 Modify | 0.0016789 | 0.0016789 | 0.0016789 | 0.0 | 0.01 Other | | 0.9053 | | | 5.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5863 ave 5863 max 5863 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35748 ave 35748 max 35748 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35748 Ave neighs/atom = 308.172 Neighbor list builds = 84 Dangerous builds = 47 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 801494 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 801494 -343.56641 -343.56641 -176.80179 240.87624 21.039802 -792.3214 -343.56641 0 801500 -343.56876 -343.56876 -117.49729 -69.304553 -287.05489 3.867576 -343.56876 0 801600 -343.5699 -343.5699 -2.6543127 -2.7793796 -3.6538922 -1.5296662 -343.5699 0 801700 -343.56992 -343.56992 -2.1300651 -2.1526272 -1.5334501 -2.704118 -343.56992 0 801800 -343.56993 -343.56993 0.47724261 0.97149997 1.3469414 -0.88671355 -343.56993 0 801900 -343.56993 -343.56993 0.0068766498 0.10253467 0.2360807 -0.31798542 -343.56993 0 802000 -343.56993 -343.56993 -0.14079771 -0.058449558 -0.050178907 -0.31376468 -343.56993 0 802100 -343.56993 -343.56993 0.1434503 0.19367133 0.20259908 0.034080488 -343.56993 0 802200 -343.56993 -343.56993 -0.51795801 -0.59738556 -0.49936011 -0.45712836 -343.56993 0 802300 -343.56993 -343.56993 0.0044390904 0.0041001701 0.0097009093 -0.00048380814 -343.56993 0 802314 -343.56993 -343.56993 -0.016920935 -0.017944016 -0.030973041 -0.0018457469 -343.56993 0 Loop time of 18.1914 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 = -343.566405283 -343.569926059 -343.569926059 Force two-norm initial, final = 1.0527 4.41868e-05 Force max component initial, final = 0.974588 3.80907e-05 Final line search alpha, max atom move = 1 3.80907e-05 Iterations, force evaluations = 820 1640 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.819 | 15.819 | 15.819 | 0.0 | 86.96 Neigh | 1.1597 | 1.1597 | 1.1597 | 0.0 | 6.37 Comm | 0.46753 | 0.46753 | 0.46753 | 0.0 | 2.57 Output | 0.00034118 | 0.00034118 | 0.00034118 | 0.0 | 0.00 Modify | 0.0017474 | 0.0017474 | 0.0017474 | 0.0 | 0.01 Other | | 0.7428 | | | 4.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5872 ave 5872 max 5872 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35759 ave 35759 max 35759 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35759 Ave neighs/atom = 308.267 Neighbor list builds = 168 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 : 802314 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 802314 -343.69282 -343.69282 -212.5014 270.38686 30.801978 -938.69303 -343.69282 0 802400 -343.6978 -343.6978 -44.628623 -17.300255 -39.139616 -77.445998 -343.6978 0 802500 -343.69785 -343.69785 -2.0458333 0.31130935 -7.2177419 0.76893277 -343.69785 0 802600 -343.69785 -343.69785 -1.8346231 1.4783913 -2.4314563 -4.5508044 -343.69785 0 802700 -343.69785 -343.69785 0.00079288289 0.003746636 -0.0020693709 0.00070138349 -343.69785 0 802800 -343.69785 -343.69785 0.00036576066 -0.00062000427 -0.00029696795 0.0020142542 -343.69785 0 802863 -343.69785 -343.69785 -0.00012637632 6.9453446e-05 -0.00029434049 -0.00015424194 -343.69785 0 Loop time of 12.0443 on 1 procs for 549 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.692820594 -343.697853942 -343.697853942 Force two-norm initial, final = 1.24272 4.19255e-07 Force max component initial, final = 1.15434 3.61877e-07 Final line search alpha, max atom move = 1 3.61877e-07 Iterations, force evaluations = 549 1098 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.679 | 10.679 | 10.679 | 0.0 | 88.67 Neigh | 0.66407 | 0.66407 | 0.66407 | 0.0 | 5.51 Comm | 0.18091 | 0.18091 | 0.18091 | 0.0 | 1.50 Output | 0.00018668 | 0.00018668 | 0.00018668 | 0.0 | 0.00 Modify | 0.0011632 | 0.0011632 | 0.0011632 | 0.0 | 0.01 Other | | 0.5188 | | | 4.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5881 ave 5881 max 5881 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35775 ave 35775 max 35775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35775 Ave neighs/atom = 308.405 Neighbor list builds = 105 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 : 802863 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 802863 -343.83896 -343.83896 -245.04413 295.69556 46.255337 -1077.0833 -343.83896 0 802900 -343.84505 -343.84505 76.619519 -29.428088 55.472134 203.81451 -343.84505 0 803000 -343.84561 -343.84561 0.072114248 5.3054137 -6.805434 1.716363 -343.84561 0 803100 -343.84562 -343.84562 -2.17344 -0.1746094 -5.4372045 -0.90850619 -343.84562 0 803200 -343.84562 -343.84562 2.6090304 3.8109494 6.1372351 -2.1210933 -343.84562 0 803300 -343.84562 -343.84562 -0.30752882 -0.41209627 -0.28481887 -0.22567133 -343.84562 0 803400 -343.84562 -343.84562 0.10909137 0.12790219 0.11273472 0.086637213 -343.84562 0 803500 -343.84562 -343.84562 -0.19083239 -0.13511186 -0.17237428 -0.26501104 -343.84562 0 803600 -343.84562 -343.84562 0.011371428 0.012286929 0.012108432 0.009718923 -343.84562 0 803700 -343.84562 -343.84562 0.0001466264 -0.00036755212 -0.002588663 0.0033960943 -343.84562 0 803800 -343.84562 -343.84562 2.3824683e-06 -5.1823189e-06 -2.8544988e-06 1.5184223e-05 -343.84562 0 803900 -343.84562 -343.84562 -5.2146476e-09 -3.831891e-08 -3.6554539e-08 5.9229506e-08 -343.84562 0 804000 -343.84562 -343.84562 -1.3187724e-08 -1.3479032e-08 -2.2864631e-08 -3.2195086e-09 -343.84562 0 804009 -343.84562 -343.84562 1.6439688e-08 3.8047165e-08 1.5965538e-08 -4.6936407e-09 -343.84562 0 Loop time of 24.4701 on 1 procs for 1146 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.83896352 -343.84562415 -343.84562415 Force two-norm initial, final = 1.4209 5.13769e-11 Force max component initial, final = 1.32413 4.67497e-11 Final line search alpha, max atom move = 1 4.67497e-11 Iterations, force evaluations = 1146 2292 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.964 | 21.964 | 21.964 | 0.0 | 89.76 Neigh | 0.8668 | 0.8668 | 0.8668 | 0.0 | 3.54 Comm | 0.44693 | 0.44693 | 0.44693 | 0.0 | 1.83 Output | 0.00048423 | 0.00048423 | 0.00048423 | 0.0 | 0.00 Modify | 0.0024362 | 0.0024362 | 0.0024362 | 0.0 | 0.01 Other | | 1.19 | | | 4.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5881 ave 5881 max 5881 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35818 ave 35818 max 35818 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35818 Ave neighs/atom = 308.776 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 : 804009 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 804009 -344.00147 -344.00147 -268.45118 298.36325 66.759188 -1170.476 -344.00147 0 804100 -344.00943 -344.00943 6.128373 5.4341828 6.1877534 6.7631827 -344.00943 0 804200 -344.00954 -344.00954 0.82159049 0.030874895 0.88133776 1.5525588 -344.00954 0 804300 -344.00954 -344.00954 0.58782279 -0.76944021 -1.4914679 4.0243765 -344.00954 0 804400 -344.00954 -344.00954 -0.0027719794 0.41559063 0.058148053 -0.48205462 -344.00954 0 804500 -344.00954 -344.00954 -0.13701476 -0.38933525 -0.060735751 0.039026716 -344.00954 0 804600 -344.00954 -344.00954 0.01550079 0.01545575 0.028234085 0.0028125353 -344.00954 0 804673 -344.00954 -344.00954 -0.041048927 -0.06261504 -0.05623409 -0.0042976525 -344.00954 0 Loop time of 14.4319 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 = -344.001466358 -344.009540931 -344.009540931 Force two-norm initial, final = 1.5386 0.000117376 Force max component initial, final = 1.43846 7.69079e-05 Final line search alpha, max atom move = 1 7.69079e-05 Iterations, force evaluations = 664 1328 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.932 | 12.932 | 12.932 | 0.0 | 89.60 Neigh | 0.60704 | 0.60704 | 0.60704 | 0.0 | 4.21 Comm | 0.24051 | 0.24051 | 0.24051 | 0.0 | 1.67 Output | 0.0002141 | 0.0002141 | 0.0002141 | 0.0 | 0.00 Modify | 0.021777 | 0.021777 | 0.021777 | 0.0 | 0.15 Other | | 0.6307 | | | 4.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5881 ave 5881 max 5881 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35810 ave 35810 max 35810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35810 Ave neighs/atom = 308.707 Neighbor list builds = 105 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 : 804673 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 804673 -344.17504 -344.17504 -286.39432 275.24847 89.102602 -1223.534 -344.17504 0 804700 -344.18314 -344.18314 -57.397771 -95.700292 -26.235515 -50.257505 -344.18314 0 804800 -344.18409 -344.18409 -7.5096831 -8.9691854 -11.970031 -1.5898333 -344.18409 0 804900 -344.18411 -344.18411 -0.3304752 -0.30590723 -0.17220712 -0.51331127 -344.18411 0 805000 -344.18411 -344.18411 -1.7061228 -2.4663908 0.4167758 -3.0687535 -344.18411 0 805100 -344.18411 -344.18411 -0.14447168 -0.15231958 -0.3140924 0.032996944 -344.18411 0 805132 -344.18411 -344.18411 -0.0024818069 -0.0034595466 -0.00087461784 -0.0031112561 -344.18411 0 Loop time of 10.2385 on 1 procs for 459 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -344.175043159 -344.184110002 -344.184110002 Force two-norm initial, final = 1.60033 8.91664e-06 Force max component initial, final = 1.50313 4.24763e-06 Final line search alpha, max atom move = 1 4.24763e-06 Iterations, force evaluations = 459 918 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.7241 | 8.7241 | 8.7241 | 0.0 | 85.21 Neigh | 0.76148 | 0.76148 | 0.76148 | 0.0 | 7.44 Comm | 0.11437 | 0.11437 | 0.11437 | 0.0 | 1.12 Output | 0.00021315 | 0.00021315 | 0.00021315 | 0.0 | 0.00 Modify | 0.0009923 | 0.0009923 | 0.0009923 | 0.0 | 0.01 Other | | 0.6373 | | | 6.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5873 ave 5873 max 5873 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35802 ave 35802 max 35802 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35802 Ave neighs/atom = 308.638 Neighbor list builds = 108 Dangerous builds = 66 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 805132 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 805132 -344.35274 -344.35274 -288.27915 237.52695 122.01185 -1224.3763 -344.35274 0 805200 -344.36192 -344.36192 4.4014783 13.729221 0.0089704341 -0.53375664 -344.36192 0 805300 -344.36207 -344.36207 -0.81231027 2.8571755 -4.4917486 -0.8023577 -344.36207 0 805400 -344.36207 -344.36207 1.914835 1.3227312 2.4333287 1.988445 -344.36207 0 805500 -344.36207 -344.36207 0.068778808 0.26409047 0.092961308 -0.15071536 -344.36207 0 805600 -344.36207 -344.36207 -0.014758958 0.0024036709 -0.0048107202 -0.041869825 -344.36207 0 805700 -344.36207 -344.36207 -0.00021046666 0.0014600404 -0.00018338616 -0.0019080542 -344.36207 0 805800 -344.36207 -344.36207 -4.5373187e-06 2.1150818e-05 -6.0122279e-05 2.5359505e-05 -344.36207 0 805900 -344.36207 -344.36207 -5.1262782e-08 -1.8397379e-08 -5.8977456e-08 -7.6413512e-08 -344.36207 0 805920 -344.36207 -344.36207 5.4854786e-08 -1.660413e-07 -4.9919285e-08 3.8052494e-07 -344.36207 0 Loop time of 16.9569 on 1 procs for 788 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -344.352735025 -344.362073559 -344.362073559 Force two-norm initial, final = 1.59632 5.15839e-10 Force max component initial, final = 1.50361 4.67396e-10 Final line search alpha, max atom move = 1 4.67396e-10 Iterations, force evaluations = 788 1576 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.72 | 14.72 | 14.72 | 0.0 | 86.81 Neigh | 0.89669 | 0.89669 | 0.89669 | 0.0 | 5.29 Comm | 0.39229 | 0.39229 | 0.39229 | 0.0 | 2.31 Output | 0.00030375 | 0.00030375 | 0.00030375 | 0.0 | 0.00 Modify | 0.022021 | 0.022021 | 0.022021 | 0.0 | 0.13 Other | | 0.9258 | | | 5.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5881 ave 5881 max 5881 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35834 ave 35834 max 35834 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35834 Ave neighs/atom = 308.914 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 : 805920 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 805920 -344.52559 -344.52559 -280.54565 164.95225 162.45953 -1169.0487 -344.52559 0 806000 -344.53422 -344.53422 -6.479498 41.809409 48.097026 -109.34493 -344.53422 0 806100 -344.53431 -344.53431 -0.92659237 -0.80268509 -6.9357246 4.9586326 -344.53431 0 806200 -344.53431 -344.53431 -1.2689402 -0.65414508 -1.1610078 -1.9916677 -344.53431 0 806300 -344.53431 -344.53431 -0.35414093 0.94123096 -1.4714915 -0.53216225 -344.53431 0 806400 -344.53431 -344.53431 0.086284581 0.095148362 0.04243536 0.12127002 -344.53431 0 806500 -344.53431 -344.53431 0.013503393 -0.013051548 0.071680584 -0.018118857 -344.53431 0 806600 -344.53431 -344.53431 0.0092470016 0.028911152 -0.023259702 0.022089555 -344.53431 0 806700 -344.53431 -344.53431 -3.1407234e-05 0.00079205206 0.0017519909 -0.0026382647 -344.53431 0 806800 -344.53431 -344.53431 2.5691514e-05 2.873124e-05 2.4922572e-05 2.342073e-05 -344.53431 0 806900 -344.53431 -344.53431 -1.3435247e-06 3.2424575e-07 -2.5541971e-06 -1.8006227e-06 -344.53431 0 807000 -344.53431 -344.53431 8.313117e-10 6.5917116e-09 7.0240399e-09 -1.1121816e-08 -344.53431 0 807040 -344.53431 -344.53431 -9.0482477e-10 -4.0358455e-09 2.7252663e-10 1.0488446e-09 -344.53431 0 Loop time of 23.6654 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 = -344.525589237 -344.534308291 -344.534308291 Force two-norm initial, final = 1.51912 5.47604e-12 Force max component initial, final = 1.43515 4.95193e-12 Final line search alpha, max atom move = 1 4.95193e-12 Iterations, force evaluations = 1120 2240 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.218 | 21.218 | 21.218 | 0.0 | 89.66 Neigh | 0.79768 | 0.79768 | 0.79768 | 0.0 | 3.37 Comm | 0.36264 | 0.36264 | 0.36264 | 0.0 | 1.53 Output | 0.00047231 | 0.00047231 | 0.00047231 | 0.0 | 0.00 Modify | 0.022677 | 0.022677 | 0.022677 | 0.0 | 0.10 Other | | 1.264 | | | 5.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5880 ave 5880 max 5880 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35862 ave 35862 max 35862 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35862 Ave neighs/atom = 309.155 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 : 807040 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 807040 -344.68316 -344.68316 -251.01521 76.22146 214.52582 -1043.7929 -344.68316 0 807100 -344.68999 -344.68999 -20.632604 7.0313572 -53.536224 -15.392945 -344.68999 0 807200 -344.69028 -344.69028 -0.27827427 1.6426786 -2.9720705 0.49456914 -344.69028 0 807300 -344.69029 -344.69029 0.5714836 -1.5944525 2.1013942 1.2075091 -344.69029 0 807400 -344.69029 -344.69029 0.069811706 0.19768341 -0.029316107 0.041067819 -344.69029 0 807500 -344.69029 -344.69029 -0.29964054 -0.49377565 0.17407949 -0.57922546 -344.69029 0 807600 -344.69029 -344.69029 -0.0047134859 -0.0022682935 -0.0078314541 -0.0040407102 -344.69029 0 807700 -344.69029 -344.69029 0.00013007835 0.00061724475 -0.00013511634 -9.1893348e-05 -344.69029 0 807800 -344.69029 -344.69029 -2.353818e-07 -1.8860603e-07 -2.0837956e-07 -3.091598e-07 -344.69029 0 807882 -344.69029 -344.69029 4.4944251e-09 -1.0014964e-08 1.3307701e-08 1.0190538e-08 -344.69029 0 Loop time of 18.2938 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 = -344.683164554 -344.69029103 -344.69029103 Force two-norm initial, final = 1.36221 2.86461e-11 Force max component initial, final = 1.28096 1.63255e-11 Final line search alpha, max atom move = 1 1.63255e-11 Iterations, force evaluations = 842 1684 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.136 | 16.136 | 16.136 | 0.0 | 88.21 Neigh | 0.87374 | 0.87374 | 0.87374 | 0.0 | 4.78 Comm | 0.2538 | 0.2538 | 0.2538 | 0.0 | 1.39 Output | 0.00028515 | 0.00028515 | 0.00028515 | 0.0 | 0.00 Modify | 0.0017958 | 0.0017958 | 0.0017958 | 0.0 | 0.01 Other | | 1.028 | | | 5.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5879 ave 5879 max 5879 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35890 ave 35890 max 35890 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35890 Ave neighs/atom = 309.397 Neighbor list builds = 128 Dangerous builds = 75 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 807882 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 807882 -344.81441 -344.81441 -205.80866 -21.379332 266.70888 -862.75554 -344.81441 0 807900 -344.8184 -344.8184 -27.792472 -43.575626 59.491814 -99.293603 -344.8184 0 808000 -344.8193 -344.8193 -3.8542303 0.99610111 -7.3249163 -5.2338758 -344.8193 0 808100 -344.81931 -344.81931 -3.5531969 -0.45160416 -9.9746946 -0.23329196 -344.81931 0 808200 -344.81931 -344.81931 -2.7691186 -2.8870286 -3.3299697 -2.0903576 -344.81931 0 808300 -344.81931 -344.81931 -0.047298723 -0.050431621 -0.047861223 -0.043603325 -344.81931 0 808362 -344.81931 -344.81931 -0.033258197 -0.021447676 -0.028214492 -0.050112422 -344.81931 0 Loop time of 10.5836 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 = -344.814407821 -344.819313466 -344.819313466 Force two-norm initial, final = 1.14974 7.59355e-05 Force max component initial, final = 1.05848 6.14927e-05 Final line search alpha, max atom move = 1 6.14927e-05 Iterations, force evaluations = 480 960 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.1054 | 9.1054 | 9.1054 | 0.0 | 86.03 Neigh | 0.62731 | 0.62731 | 0.62731 | 0.0 | 5.93 Comm | 0.23251 | 0.23251 | 0.23251 | 0.0 | 2.20 Output | 0.00019693 | 0.00019693 | 0.00019693 | 0.0 | 0.00 Modify | 0.0010047 | 0.0010047 | 0.0010047 | 0.0 | 0.01 Other | | 0.6172 | | | 5.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5878 ave 5878 max 5878 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35914 ave 35914 max 35914 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35914 Ave neighs/atom = 309.603 Neighbor list builds = 86 Dangerous builds = 48 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 808362 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 808362 -344.90961 -344.90961 -144.50481 -143.93619 315.9739 -605.55213 -344.90961 0 808400 -344.91201 -344.91201 1.4755528 -8.0227585 -44.151891 56.601308 -344.91201 0 808500 -344.9122 -344.9122 0.16065499 -8.4565927 3.5901562 5.3484015 -344.9122 0 808600 -344.91222 -344.91222 -0.71949562 -0.75023039 -2.2385193 0.83026279 -344.91222 0 808700 -344.91222 -344.91222 0.32530521 1.7198435 1.2917594 -2.0356873 -344.91222 0 808800 -344.91222 -344.91222 0.37150372 0.18160966 0.42164668 0.51125484 -344.91222 0 808900 -344.91222 -344.91222 0.047548411 -0.012919898 -0.066221955 0.22178709 -344.91222 0 809000 -344.91222 -344.91222 -0.05843735 -0.055561352 -0.12827914 0.0085284436 -344.91222 0 809100 -344.91222 -344.91222 -0.005037969 0.00091603784 -0.004703739 -0.011326206 -344.91222 0 809200 -344.91222 -344.91222 -0.00019159921 -0.0005819484 -6.814936e-05 7.5300139e-05 -344.91222 0 809236 -344.91222 -344.91222 -0.0001434101 -0.0002596241 -9.3751344e-05 -7.6854866e-05 -344.91222 0 Loop time of 18.6656 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 = -344.909613841 -344.912217698 -344.912217698 Force two-norm initial, final = 0.884553 4.64919e-07 Force max component initial, final = 0.742762 3.1842e-07 Final line search alpha, max atom move = 1 3.1842e-07 Iterations, force evaluations = 874 1748 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.671 | 16.671 | 16.671 | 0.0 | 89.32 Neigh | 0.70369 | 0.70369 | 0.70369 | 0.0 | 3.77 Comm | 0.46868 | 0.46868 | 0.46868 | 0.0 | 2.51 Output | 0.00038314 | 0.00038314 | 0.00038314 | 0.0 | 0.00 Modify | 0.001817 | 0.001817 | 0.001817 | 0.0 | 0.01 Other | | 0.8198 | | | 4.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5886 ave 5886 max 5886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35998 ave 35998 max 35998 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35998 Ave neighs/atom = 310.328 Neighbor list builds = 103 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 : 809236 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 809236 -344.96316 -344.96316 -83.70417 -271.76462 359.67759 -339.02549 -344.96316 0 809300 -344.96403 -344.96403 9.8397516 29.257474 -4.6191024 4.8808833 -344.96403 0 809400 -344.96406 -344.96406 1.2321571 -0.20255552 2.3776265 1.5214003 -344.96406 0 809500 -344.96406 -344.96406 -0.45180588 -0.47173759 -0.87484112 -0.0088389203 -344.96406 0 809600 -344.96406 -344.96406 0.18851746 0.39498913 0.39486076 -0.2242975 -344.96406 0 809700 -344.96406 -344.96406 -0.12111156 -0.16829524 -0.21354582 0.018506373 -344.96406 0 809800 -344.96406 -344.96406 0.19266273 0.12300373 0.19904605 0.25593839 -344.96406 0 809900 -344.96406 -344.96406 -0.031061588 -0.04212676 0.050835671 -0.10189367 -344.96406 0 810000 -344.96406 -344.96406 -0.018828797 -0.041703567 -0.0025707146 -0.01221211 -344.96406 0 810100 -344.96406 -344.96406 -0.0023163182 -0.0014897123 -0.00085841206 -0.0046008304 -344.96406 0 810200 -344.96406 -344.96406 -0.00050318675 -0.00043121625 -0.0013098092 0.00023146518 -344.96406 0 810300 -344.96406 -344.96406 5.7716951e-06 -2.7409747e-05 -1.35266e-05 5.8251432e-05 -344.96406 0 810400 -344.96406 -344.96406 -3.7200399e-08 -4.4104557e-08 3.3071555e-08 -1.005682e-07 -344.96406 0 810452 -344.96406 -344.96406 3.6778204e-10 2.7392132e-09 3.1441299e-09 -4.779997e-09 -344.96406 0 Loop time of 25.6312 on 1 procs for 1216 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -344.963156893 -344.964059688 -344.964059688 Force two-norm initial, final = 0.703339 1.09371e-11 Force max component initial, final = 0.441104 5.86259e-12 Final line search alpha, max atom move = 1 5.86259e-12 Iterations, force evaluations = 1216 2432 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.34 | 23.34 | 23.34 | 0.0 | 91.06 Neigh | 0.4939 | 0.4939 | 0.4939 | 0.0 | 1.93 Comm | 0.52602 | 0.52602 | 0.52602 | 0.0 | 2.05 Output | 0.00050306 | 0.00050306 | 0.00050306 | 0.0 | 0.00 Modify | 0.018982 | 0.018982 | 0.018982 | 0.0 | 0.07 Other | | 1.252 | | | 4.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5886 ave 5886 max 5886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 36038 ave 36038 max 36038 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 36038 Ave neighs/atom = 310.672 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 : 810452 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 810452 -344.97514 -344.97514 -14.286291 -367.29843 392.21859 -67.779033 -344.97514 0 810500 -344.97534 -344.97534 2.7876578 2.596832 3.989477 1.7766643 -344.97534 0 810600 -344.97534 -344.97534 0.37637484 -1.6961872 1.9378459 0.88746581 -344.97534 0 810700 -344.97534 -344.97534 -0.18966759 -0.12285796 0.63829537 -1.0844402 -344.97534 0 810800 -344.97534 -344.97534 1.4555944 1.2005753 1.5750938 1.5911141 -344.97534 0 810900 -344.97534 -344.97534 -0.059479202 -0.1164755 -0.010801613 -0.051160496 -344.97534 0 811000 -344.97534 -344.97534 -0.020825042 -0.016921166 -0.016770507 -0.028783452 -344.97534 0 811100 -344.97534 -344.97534 -0.018450795 -0.015316047 -0.031248787 -0.0087875503 -344.97534 0 811200 -344.97534 -344.97534 1.7480979e-06 2.862853e-05 -6.1361949e-08 -2.3322874e-05 -344.97534 0 811300 -344.97534 -344.97534 -1.5506647e-07 -1.0297885e-06 -1.1830447e-06 1.7476337e-06 -344.97534 0 811399 -344.97534 -344.97534 -5.7836319e-10 -5.4781609e-09 3.0146497e-09 7.2842164e-10 -344.97534 0 Loop time of 19.8117 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 = -344.975143996 -344.975343281 -344.975343281 Force two-norm initial, final = 0.665199 1.98605e-11 Force max component initial, final = 0.480971 6.7195e-12 Final line search alpha, max atom move = 1 6.7195e-12 Iterations, force evaluations = 947 1894 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.193 | 18.193 | 18.193 | 0.0 | 91.83 Neigh | 0.26005 | 0.26005 | 0.26005 | 0.0 | 1.31 Comm | 0.39101 | 0.39101 | 0.39101 | 0.0 | 1.97 Output | 0.00032735 | 0.00032735 | 0.00032735 | 0.0 | 0.00 Modify | 0.022365 | 0.022365 | 0.022365 | 0.0 | 0.11 Other | | 0.9446 | | | 4.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5886 ave 5886 max 5886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 36054 ave 36054 max 36054 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 36054 Ave neighs/atom = 310.81 Neighbor list builds = 34 Dangerous builds = 22 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 811399 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 811399 -344.95149 -344.95149 34.002386 -459.00638 401.62627 159.38727 -344.95149 0 811400 -344.95167 -344.95167 -49.241289 -0.58853054 -47.782852 -99.352484 -344.95167 0 811500 -344.95185 -344.95185 -4.5963973 -4.8155814 -3.7451133 -5.2284972 -344.95185 0 811600 -344.95185 -344.95185 -0.0087305583 -0.2449274 0.6024744 -0.38373868 -344.95185 0 811700 -344.95185 -344.95185 -0.11338928 -0.097793341 -0.025480196 -0.2168943 -344.95185 0 811800 -344.95185 -344.95185 -0.0014958894 -0.001929249 -0.0018062565 -0.0007521628 -344.95185 0 811892 -344.95185 -344.95185 -0.00073052738 -0.000769038 -0.00079683954 -0.0006257046 -344.95185 0 Loop time of 10.4292 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 = -344.951489168 -344.951847571 -344.951847571 Force two-norm initial, final = 0.775521 1.57277e-06 Force max component initial, final = 0.562862 9.76878e-07 Final line search alpha, max atom move = 1 9.76878e-07 Iterations, force evaluations = 493 986 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.3843 | 9.3843 | 9.3843 | 0.0 | 89.98 Neigh | 0.15112 | 0.15112 | 0.15112 | 0.0 | 1.45 Comm | 0.26529 | 0.26529 | 0.26529 | 0.0 | 2.54 Output | 0.00018454 | 0.00018454 | 0.00018454 | 0.0 | 0.00 Modify | 0.021444 | 0.021444 | 0.021444 | 0.0 | 0.21 Other | | 0.6069 | | | 5.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5886 ave 5886 max 5886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 36054 ave 36054 max 36054 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 36054 Ave neighs/atom = 310.81 Neighbor list builds = 28 Dangerous builds = 14 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 811892 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 811892 -344.90173 -344.90173 81.431453 -485.83314 395.42016 334.70734 -344.90173 0 811900 -344.9024 -344.9024 17.682974 17.397498 17.258656 18.392768 -344.9024 0 812000 -344.90263 -344.90263 25.99985 28.706983 26.193118 23.099448 -344.90263 0 812100 -344.90264 -344.90264 0.11203369 0.60002874 0.29959984 -0.56352752 -344.90264 0 812200 -344.90264 -344.90264 -0.44077374 -0.34003507 -0.50066942 -0.48161671 -344.90264 0 812300 -344.90264 -344.90264 0.16201759 0.18790245 0.17619384 0.12195648 -344.90264 0 812351 -344.90264 -344.90264 -0.001498549 0.0020535443 -0.0012960778 -0.0052531137 -344.90264 0 Loop time of 10.3002 on 1 procs for 459 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -344.901733298 -344.90264378 -344.90264378 Force two-norm initial, final = 0.879639 7.36832e-06 Force max component initial, final = 0.595778 6.4414e-06 Final line search alpha, max atom move = 1 6.4414e-06 Iterations, force evaluations = 459 918 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.9024 | 8.9024 | 8.9024 | 0.0 | 86.43 Neigh | 0.7542 | 0.7542 | 0.7542 | 0.0 | 7.32 Comm | 0.22907 | 0.22907 | 0.22907 | 0.0 | 2.22 Output | 0.00017166 | 0.00017166 | 0.00017166 | 0.0 | 0.00 Modify | 0.0009656 | 0.0009656 | 0.0009656 | 0.0 | 0.01 Other | | 0.4133 | | | 4.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5886 ave 5886 max 5886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 36026 ave 36026 max 36026 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 36026 Ave neighs/atom = 310.569 Neighbor list builds = 116 Dangerous builds = 71 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 812351 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 812351 -344.83683 -344.83683 103.46103 -492.08717 366.0322 436.43807 -344.83683 0 812400 -344.83817 -344.83817 -1.743748 0.12107969 1.7381827 -7.0905062 -344.83817 0 812500 -344.83823 -344.83823 -1.9783663 6.1734713 -10.294122 -1.8144482 -344.83823 0 812600 -344.83823 -344.83823 -1.8296174 -1.8091922 -3.3740525 -0.30560754 -344.83823 0 812700 -344.83823 -344.83823 -0.095743483 -0.13892923 -0.16394856 0.015647337 -344.83823 0 812800 -344.83823 -344.83823 0.031790502 0.046464851 0.027894875 0.021011781 -344.83823 0 812900 -344.83823 -344.83823 0.001876298 0.0044571461 0.0012059381 -3.4190155e-05 -344.83823 0 813000 -344.83823 -344.83823 -2.1118478e-05 0.00015889734 -0.00011288406 -0.00010936872 -344.83823 0 813100 -344.83823 -344.83823 -5.2499181e-06 -6.5095172e-06 -5.9998352e-06 -3.2404019e-06 -344.83823 0 813137 -344.83823 -344.83823 -1.848348e-08 -6.5753615e-08 2.4528005e-07 -2.3497688e-07 -344.83823 0 Loop time of 16.7883 on 1 procs for 786 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -344.83683438 -344.838227596 -344.838227596 Force two-norm initial, final = 0.937006 4.27819e-10 Force max component initial, final = 0.603496 3.00771e-10 Final line search alpha, max atom move = 1 3.00771e-10 Iterations, force evaluations = 786 1572 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.753 | 14.753 | 14.753 | 0.0 | 87.88 Neigh | 0.59136 | 0.59136 | 0.59136 | 0.0 | 3.52 Comm | 0.33224 | 0.33224 | 0.33224 | 0.0 | 1.98 Output | 0.0003016 | 0.0003016 | 0.0003016 | 0.0 | 0.00 Modify | 0.017884 | 0.017884 | 0.017884 | 0.0 | 0.11 Other | | 1.093 | | | 6.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5878 ave 5878 max 5878 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35978 ave 35978 max 35978 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35978 Ave neighs/atom = 310.155 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 : 813137 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 813137 -344.76701 -344.76701 123.98805 -449.36578 329.93147 491.39847 -344.76701 0 813200 -344.76855 -344.76855 -30.666102 -41.820792 -49.205257 -0.97225615 -344.76855 0 813300 -344.7686 -344.7686 -2.2403611 -2.3859638 -1.6816732 -2.6534463 -344.7686 0 813400 -344.7686 -344.7686 -2.1521817 -1.2645445 -2.8291435 -2.3628571 -344.7686 0 813500 -344.7686 -344.7686 -0.55594994 -0.30585421 -0.60473667 -0.75725894 -344.7686 0 813600 -344.7686 -344.7686 -0.20896356 -0.22863882 -0.11367777 -0.28457411 -344.7686 0 813700 -344.7686 -344.7686 0.094990483 0.1058199 0.16181276 0.017338784 -344.7686 0 813800 -344.7686 -344.7686 -0.051328364 -0.080017498 -0.019287877 -0.054679717 -344.7686 0 813900 -344.7686 -344.7686 0.034287725 0.068601798 0.082451459 -0.048190083 -344.7686 0 814000 -344.7686 -344.7686 0.0018491748 0.00060982155 0.0044676719 0.00047003096 -344.7686 0 814100 -344.7686 -344.7686 -0.00020461428 0.0042955124 5.6129365e-05 -0.0049654846 -344.7686 0 814200 -344.7686 -344.7686 7.890318e-07 6.8217891e-07 7.5296184e-07 9.3195465e-07 -344.7686 0 814220 -344.7686 -344.7686 1.8955654e-06 1.9701133e-06 1.6715563e-06 2.0450267e-06 -344.7686 0 Loop time of 23.1666 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 = -344.767011751 -344.768604597 -344.768604597 Force two-norm initial, final = 0.928023 4.597e-09 Force max component initial, final = 0.602717 2.50804e-09 Final line search alpha, max atom move = 1 2.50804e-09 Iterations, force evaluations = 1083 2166 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.678 | 20.678 | 20.678 | 0.0 | 89.26 Neigh | 0.77125 | 0.77125 | 0.77125 | 0.0 | 3.33 Comm | 0.31661 | 0.31661 | 0.31661 | 0.0 | 1.37 Output | 0.00038624 | 0.00038624 | 0.00038624 | 0.0 | 0.00 Modify | 0.0022905 | 0.0022905 | 0.0022905 | 0.0 | 0.01 Other | | 1.399 | | | 6.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5896 ave 5896 max 5896 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35926 ave 35926 max 35926 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35926 Ave neighs/atom = 309.707 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 : 814220 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 814220 -344.70083 -344.70083 117.14199 -398.63736 279.86086 470.20248 -344.70083 0 814300 -344.70224 -344.70224 -4.7070693 -3.4929247 -4.9701249 -5.6581583 -344.70224 0 814400 -344.70226 -344.70226 -1.4389476 -0.59947968 -2.2263135 -1.4910495 -344.70226 0 814500 -344.70226 -344.70226 -1.4363344 -1.8707639 -2.2606056 -0.17763367 -344.70226 0 814600 -344.70226 -344.70226 0.93764932 0.83855394 1.2513401 0.72305393 -344.70226 0 814700 -344.70226 -344.70226 -0.24607016 -0.18089013 -0.17895246 -0.37836788 -344.70226 0 814787 -344.70226 -344.70226 -0.011428864 -0.0058553257 -0.011070069 -0.017361198 -344.70226 0 Loop time of 12.5481 on 1 procs for 567 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 = -344.700834141 -344.70226265 -344.70226265 Force two-norm initial, final = 0.846864 2.98435e-05 Force max component initial, final = 0.57679 2.12935e-05 Final line search alpha, max atom move = 1 2.12935e-05 Iterations, force evaluations = 567 1134 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.205 | 11.205 | 11.205 | 0.0 | 89.30 Neigh | 0.41176 | 0.41176 | 0.41176 | 0.0 | 3.28 Comm | 0.23192 | 0.23192 | 0.23192 | 0.0 | 1.85 Output | 0.00021625 | 0.00021625 | 0.00021625 | 0.0 | 0.00 Modify | 0.021619 | 0.021619 | 0.021619 | 0.0 | 0.17 Other | | 0.6776 | | | 5.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5889 ave 5889 max 5889 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35894 ave 35894 max 35894 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35894 Ave neighs/atom = 309.431 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 : 814787 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 814787 -344.64498 -344.64498 98.161058 -311.69605 216.18468 389.99455 -344.64498 0 814800 -344.64579 -344.64579 -4.5464645 -6.4288241 7.6214162 -14.831986 -344.64579 0 814900 -344.64596 -344.64596 -0.06236685 2.2855557 1.781946 -4.2546022 -344.64596 0 815000 -344.64597 -344.64597 1.3776206 0.66329547 2.6576861 0.81188018 -344.64597 0 815100 -344.64597 -344.64597 0.63995792 0.31452129 0.0020254911 1.603327 -344.64597 0 815200 -344.64597 -344.64597 -0.001329772 0.017783343 0.024440324 -0.046212983 -344.64597 0 815300 -344.64597 -344.64597 -2.6599069e-05 -9.7858428e-06 1.8801892e-05 -8.8813257e-05 -344.64597 0 815315 -344.64597 -344.64597 -4.2664217e-08 2.1746197e-05 -1.3069858e-05 -8.8043322e-06 -344.64597 0 Loop time of 12.0836 on 1 procs for 528 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 = -344.644977392 -344.645970591 -344.645970591 Force two-norm initial, final = 0.682066 7.92647e-08 Force max component initial, final = 0.478432 2.66854e-08 Final line search alpha, max atom move = 1 2.66854e-08 Iterations, force evaluations = 528 1056 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.777 | 10.777 | 10.777 | 0.0 | 89.19 Neigh | 0.46524 | 0.46524 | 0.46524 | 0.0 | 3.85 Comm | 0.28436 | 0.28436 | 0.28436 | 0.0 | 2.35 Output | 0.00022078 | 0.00022078 | 0.00022078 | 0.0 | 0.00 Modify | 0.0011666 | 0.0011666 | 0.0011666 | 0.0 | 0.01 Other | | 0.5558 | | | 4.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5889 ave 5889 max 5889 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35882 ave 35882 max 35882 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35882 Ave neighs/atom = 309.328 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 : 815315 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 815315 -344.60386 -344.60386 71.093658 -229.84675 152.25731 290.87041 -344.60386 0 815400 -344.6044 -344.6044 -7.3302378 -10.192967 -14.189271 2.3915237 -344.6044 0 815500 -344.60441 -344.60441 0.44578132 -1.0784692 0.44199644 1.9738167 -344.60441 0 815600 -344.60441 -344.60441 0.25637059 0.17985899 0.18215239 0.4071004 -344.60441 0 815700 -344.60441 -344.60441 -0.0017489064 0.048001373 0.09553869 -0.14878678 -344.60441 0 815800 -344.60441 -344.60441 0.01487848 0.097601359 0.0018173503 -0.054783268 -344.60441 0 815900 -344.60441 -344.60441 -0.0085583925 -0.043127472 -0.0034986828 0.020950977 -344.60441 0 816000 -344.60441 -344.60441 0.02099777 0.038539167 0.020672023 0.0037821199 -344.60441 0 816100 -344.60441 -344.60441 -0.005705973 -0.0077145319 -0.0078677875 -0.0015355996 -344.60441 0 816200 -344.60441 -344.60441 -7.6563017e-06 -0.00010674959 0.00018036381 -9.658313e-05 -344.60441 0 816300 -344.60441 -344.60441 -5.671742e-08 2.5246919e-08 2.0438531e-07 -3.9978449e-07 -344.60441 0 816400 -344.60441 -344.60441 -2.023186e-08 -9.0560228e-08 4.1534033e-09 2.5711244e-08 -344.60441 0 816496 -344.60441 -344.60441 -1.1909692e-08 -1.6338014e-08 -8.2575197e-09 -1.1133541e-08 -344.60441 0 Loop time of 26.2033 on 1 procs for 1181 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 = -344.603864344 -344.604407628 -344.604407628 Force two-norm initial, final = 0.502525 2.65024e-11 Force max component initial, final = 0.356866 2.00492e-11 Final line search alpha, max atom move = 1 2.00492e-11 Iterations, force evaluations = 1181 2362 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.693 | 23.693 | 23.693 | 0.0 | 90.42 Neigh | 0.49646 | 0.49646 | 0.49646 | 0.0 | 1.89 Comm | 0.43149 | 0.43149 | 0.43149 | 0.0 | 1.65 Output | 0.00040674 | 0.00040674 | 0.00040674 | 0.0 | 0.00 Modify | 0.0026085 | 0.0026085 | 0.0026085 | 0.0 | 0.01 Other | | 1.579 | | | 6.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5889 ave 5889 max 5889 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35870 ave 35870 max 35870 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35870 Ave neighs/atom = 309.224 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 : 816496 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 816496 -344.58056 -344.58056 38.382637 -121.97753 82.046731 155.07871 -344.58056 0 816500 -344.58065 -344.58065 -155.26441 -301.83656 -136.22738 -27.729294 -344.58065 0 816600 -344.58074 -344.58074 1.7656611 -1.3561275 6.1347646 0.51834635 -344.58074 0 816700 -344.58074 -344.58074 1.246812 0.92782944 1.5534282 1.2591783 -344.58074 0 816800 -344.58074 -344.58074 0.36358248 0.52559963 0.54164588 0.02350192 -344.58074 0 816900 -344.58074 -344.58074 0.0072292153 -0.067258449 0.060581592 0.028364503 -344.58074 0 817000 -344.58074 -344.58074 0.055577666 0.054998636 0.075959688 0.035774673 -344.58074 0 817100 -344.58074 -344.58074 0.010405301 0.10532569 -0.13233024 0.058220445 -344.58074 0 817200 -344.58074 -344.58074 0.0099324032 -0.056750535 -0.1578335 0.24438124 -344.58074 0 817300 -344.58074 -344.58074 0.00012382575 -0.00033568354 0.00075796753 -5.0806741e-05 -344.58074 0 817400 -344.58074 -344.58074 0.00010342174 0.00025994289 0.00036885871 -0.00031853638 -344.58074 0 817500 -344.58074 -344.58074 1.4390559e-06 1.7754361e-06 1.1415838e-06 1.4001478e-06 -344.58074 0 817600 -344.58074 -344.58074 -2.1091185e-08 -3.3316957e-07 5.4973017e-07 -2.7983416e-07 -344.58074 0 817656 -344.58074 -344.58074 1.2876717e-09 -1.5035951e-09 1.9965043e-09 3.3701058e-09 -344.58074 0 Loop time of 25.6176 on 1 procs for 1160 steps with 116 atoms 96.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -344.580559061 -344.580738034 -344.580738034 Force two-norm initial, final = 0.268999 8.21341e-12 Force max component initial, final = 0.190279 4.13495e-12 Final line search alpha, max atom move = 1 4.13495e-12 Iterations, force evaluations = 1160 2320 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.573 | 23.573 | 23.573 | 0.0 | 92.02 Neigh | 0.24042 | 0.24042 | 0.24042 | 0.0 | 0.94 Comm | 0.458 | 0.458 | 0.458 | 0.0 | 1.79 Output | 0.00042677 | 0.00042677 | 0.00042677 | 0.0 | 0.00 Modify | 0.0025487 | 0.0025487 | 0.0025487 | 0.0 | 0.01 Other | | 1.343 | | | 5.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5889 ave 5889 max 5889 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35862 ave 35862 max 35862 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35862 Ave neighs/atom = 309.155 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 : 817656 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 817656 -344.57658 -344.57658 0.84877967 -26.139931 12.682204 16.004066 -344.57658 0 817700 -344.57659 -344.57659 1.5614795 0.31348066 2.0738974 2.2970605 -344.57659 0 817800 -344.57659 -344.57659 1.8772975 1.3030645 1.8406626 2.4881653 -344.57659 0 817900 -344.5766 -344.5766 -0.14149945 0.30490554 -0.64538107 -0.084022817 -344.5766 0 818000 -344.5766 -344.5766 -0.087576034 0.29399301 -0.046599352 -0.51012176 -344.5766 0 818100 -344.5766 -344.5766 0.00087905676 0.0026191816 0.00012291222 -0.00010492357 -344.5766 0 818200 -344.5766 -344.5766 1.5703847e-06 -0.0002693467 -0.00012155472 0.00039561258 -344.5766 0 818239 -344.5766 -344.5766 1.2982209e-06 6.5772495e-05 -0.00010234988 4.0472046e-05 -344.5766 0 Loop time of 12.7688 on 1 procs for 583 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 = -344.57657904 -344.576595216 -344.576595216 Force two-norm initial, final = 0.0443225 1.57951e-07 Force max component initial, final = 0.0320746 1.25586e-07 Final line search alpha, max atom move = 1 1.25586e-07 Iterations, force evaluations = 583 1166 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.897 | 11.897 | 11.897 | 0.0 | 93.17 Neigh | 0.021862 | 0.021862 | 0.021862 | 0.0 | 0.17 Comm | 0.19332 | 0.19332 | 0.19332 | 0.0 | 1.51 Output | 0.00024104 | 0.00024104 | 0.00024104 | 0.0 | 0.00 Modify | 0.001303 | 0.001303 | 0.001303 | 0.0 | 0.01 Other | | 0.6551 | | | 5.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5881 ave 5881 max 5881 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35854 ave 35854 max 35854 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35854 Ave neighs/atom = 309.086 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 : 818239 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 818239 -344.59208 -344.59208 -38.708386 75.079141 -58.724661 -132.47964 -344.59208 0 818300 -344.59217 -344.59217 -2.0796248 -2.1925594 3.0701939 -7.1165088 -344.59217 0 818400 -344.59217 -344.59217 -1.6332615 -1.5326704 -1.2574887 -2.1096252 -344.59217 0 818500 -344.59217 -344.59217 0.20862052 0.3400411 0.19808987 0.087730578 -344.59217 0 818600 -344.59217 -344.59217 -0.0046487907 0.25442938 -0.19332376 -0.075051997 -344.59217 0 818700 -344.59217 -344.59217 0.0018170193 0.00085007244 0.0014991072 0.0031018783 -344.59217 0 818800 -344.59217 -344.59217 0.0043629432 0.0050707843 0.0030950909 0.0049229545 -344.59217 0 818900 -344.59217 -344.59217 8.2658523e-05 6.3833398e-05 7.1649866e-05 0.0001124923 -344.59217 0 819000 -344.59217 -344.59217 1.8068542e-07 -9.053023e-06 9.5564524e-06 3.8626871e-08 -344.59217 0 819100 -344.59217 -344.59217 8.3737447e-09 1.6137639e-08 -1.7920539e-09 1.0775649e-08 -344.59217 0 819199 -344.59217 -344.59217 2.2603621e-09 -5.2928521e-10 3.9167176e-09 3.3936539e-09 -344.59217 0 Loop time of 21.4605 on 1 procs for 960 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 = -344.592079626 -344.592171381 -344.592171381 Force two-norm initial, final = 0.204343 7.08833e-12 Force max component initial, final = 0.162557 4.80589e-12 Final line search alpha, max atom move = 1 4.80589e-12 Iterations, force evaluations = 960 1920 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.455 | 19.455 | 19.455 | 0.0 | 90.66 Neigh | 0.43584 | 0.43584 | 0.43584 | 0.0 | 2.03 Comm | 0.37664 | 0.37664 | 0.37664 | 0.0 | 1.76 Output | 0.02068 | 0.02068 | 0.02068 | 0.0 | 0.10 Modify | 0.0021124 | 0.0021124 | 0.0021124 | 0.0 | 0.01 Other | | 1.17 | | | 5.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5881 ave 5881 max 5881 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35858 ave 35858 max 35858 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35858 Ave neighs/atom = 309.121 Neighbor list builds = 60 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 : 819199 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 819199 -344.62618 -344.62618 -54.985064 183.37096 -115.46681 -232.85935 -344.62618 0 819200 -344.62621 -344.62621 49.437354 65.118846 12.985279 70.207935 -344.62621 0 819300 -344.62653 -344.62653 -2.7481252 -6.4693639 -1.1143665 -0.66064515 -344.62653 0 819400 -344.62653 -344.62653 -1.9993118 -1.7882714 -2.1411851 -2.0684789 -344.62653 0 819500 -344.62654 -344.62654 -0.25275162 -0.39249723 -0.51570413 0.1499465 -344.62654 0 819600 -344.62654 -344.62654 0.023920237 -0.10932749 -0.012064344 0.19315254 -344.62654 0 819700 -344.62654 -344.62654 -0.035366166 -0.033982256 -0.027313523 -0.044802719 -344.62654 0 819710 -344.62654 -344.62654 -0.06225257 -0.06529966 -0.057175448 -0.064282602 -344.62654 0 Loop time of 11.7259 on 1 procs for 511 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 = -344.626175719 -344.626535371 -344.626535371 Force two-norm initial, final = 0.399126 0.000140152 Force max component initial, final = 0.285715 8.01082e-05 Final line search alpha, max atom move = 1 8.01082e-05 Iterations, force evaluations = 511 1022 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.441 | 10.441 | 10.441 | 0.0 | 89.04 Neigh | 0.63615 | 0.63615 | 0.63615 | 0.0 | 5.43 Comm | 0.15748 | 0.15748 | 0.15748 | 0.0 | 1.34 Output | 0.00022316 | 0.00022316 | 0.00022316 | 0.0 | 0.00 Modify | 0.0011141 | 0.0011141 | 0.0011141 | 0.0 | 0.01 Other | | 0.49 | | | 4.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5880 ave 5880 max 5880 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35874 ave 35874 max 35874 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35874 Ave neighs/atom = 309.259 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 : 819710 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 819710 -344.6765 -344.6765 -79.663202 279.23758 -171.87913 -346.34806 -344.6765 0 819800 -344.67727 -344.67727 0.39650984 -12.567435 -1.6239684 15.380933 -344.67727 0 819900 -344.67728 -344.67728 0.71753042 1.5121548 -1.1400267 1.7804632 -344.67728 0 820000 -344.67728 -344.67728 0.050035356 0.60193545 -0.11351135 -0.33831803 -344.67728 0 820100 -344.67728 -344.67728 0.056650177 0.18397751 -0.021908637 0.007881658 -344.67728 0 820200 -344.67728 -344.67728 0.038563866 0.054396757 0.029032965 0.032261876 -344.67728 0 820300 -344.67728 -344.67728 -0.0084469183 -0.069817057 0.037963897 0.0065124048 -344.67728 0 820333 -344.67728 -344.67728 -0.097511937 -0.091842431 -0.066886218 -0.13380716 -344.67728 0 Loop time of 14.1261 on 1 procs for 623 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 = -344.676502459 -344.677282278 -344.677282278 Force two-norm initial, final = 0.597704 0.000231793 Force max component initial, final = 0.424938 0.000164181 Final line search alpha, max atom move = 1 0.000164181 Iterations, force evaluations = 623 1246 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.677 | 12.677 | 12.677 | 0.0 | 89.74 Neigh | 0.4925 | 0.4925 | 0.4925 | 0.0 | 3.49 Comm | 0.31384 | 0.31384 | 0.31384 | 0.0 | 2.22 Output | 0.00024772 | 0.00024772 | 0.00024772 | 0.0 | 0.00 Modify | 0.0014396 | 0.0014396 | 0.0014396 | 0.0 | 0.01 Other | | 0.6415 | | | 4.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5879 ave 5879 max 5879 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35882 ave 35882 max 35882 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35882 Ave neighs/atom = 309.328 Neighbor list builds = 66 Dangerous builds = 34 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 820333 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 820333 -344.73929 -344.73929 -93.254463 367.71787 -236.87819 -410.60307 -344.73929 0 820400 -344.74047 -344.74047 -5.4423802 -17.838523 10.992047 -9.4806646 -344.74047 0 820500 -344.74049 -344.74049 0.35962976 1.0289116 1.7983268 -1.7483491 -344.74049 0 820600 -344.74049 -344.74049 0.1385616 -0.0055775828 0.076107025 0.34515537 -344.74049 0 820700 -344.74049 -344.74049 0.078300951 0.25796697 0.11547739 -0.13854151 -344.74049 0 820800 -344.74049 -344.74049 0.029027173 0.03835628 0.033855046 0.014870194 -344.74049 0 820900 -344.74049 -344.74049 -0.03639125 0.01840777 -0.091623335 -0.035958187 -344.74049 0 820957 -344.74049 -344.74049 0.0034538364 0.0043708761 0.006942985 -0.000952352 -344.74049 0 Loop time of 14.0084 on 1 procs for 624 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 = -344.739288792 -344.740490546 -344.740490546 Force two-norm initial, final = 0.751134 1.0625e-05 Force max component initial, final = 0.503729 8.51875e-06 Final line search alpha, max atom move = 1 8.51875e-06 Iterations, force evaluations = 624 1248 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.766 | 12.766 | 12.766 | 0.0 | 91.13 Neigh | 0.41618 | 0.41618 | 0.41618 | 0.0 | 2.97 Comm | 0.28223 | 0.28223 | 0.28223 | 0.0 | 2.01 Output | 0.00021482 | 0.00021482 | 0.00021482 | 0.0 | 0.00 Modify | 0.021718 | 0.021718 | 0.021718 | 0.0 | 0.16 Other | | 0.522 | | | 3.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5878 ave 5878 max 5878 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35890 ave 35890 max 35890 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35890 Ave neighs/atom = 309.397 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 : 820957 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 820957 -344.80914 -344.80914 -110.58695 424.76445 -288.69314 -467.83214 -344.80914 0 821000 -344.81056 -344.81056 -7.6930339 13.170712 18.890182 -55.139995 -344.81056 0 821100 -344.81063 -344.81063 -8.1734488 -16.913344 -3.129387 -4.4776155 -344.81063 0 821200 -344.81063 -344.81063 -0.15700838 -0.22721358 -0.12726011 -0.11655144 -344.81063 0 821300 -344.81064 -344.81064 0.082883319 0.12882824 0.022937678 0.096884042 -344.81064 0 821363 -344.81064 -344.81064 -0.01768232 0.033324545 0.013013354 -0.099384857 -344.81064 0 Loop time of 9.37156 on 1 procs for 406 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 = -344.809137665 -344.810635137 -344.810635137 Force two-norm initial, final = 0.868186 0.000131053 Force max component initial, final = 0.57391 0.000121933 Final line search alpha, max atom move = 1 0.000121933 Iterations, force evaluations = 406 812 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.0834 | 8.0834 | 8.0834 | 0.0 | 86.25 Neigh | 0.41677 | 0.41677 | 0.41677 | 0.0 | 4.45 Comm | 0.23051 | 0.23051 | 0.23051 | 0.0 | 2.46 Output | 0.016485 | 0.016485 | 0.016485 | 0.0 | 0.18 Modify | 0.00095534 | 0.00095534 | 0.00095534 | 0.0 | 0.01 Other | | 0.6234 | | | 6.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5886 ave 5886 max 5886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35882 ave 35882 max 35882 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35882 Ave neighs/atom = 309.328 Neighbor list builds = 64 Dangerous builds = 40 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 821363 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 821363 -344.87798 -344.87798 -103.35361 467.22553 -332.79644 -444.48994 -344.87798 0 821400 -344.87937 -344.87937 -4.0607324 -2.2617221 -2.1119239 -7.8085511 -344.87937 0 821500 -344.87944 -344.87944 3.4700915 -3.261945 9.0981408 4.5740788 -344.87944 0 821600 -344.87944 -344.87944 -0.65056745 0.69023805 -0.57937994 -2.0625605 -344.87944 0 821700 -344.87944 -344.87944 0.47012989 0.6648118 0.37504872 0.37052914 -344.87944 0 821800 -344.87944 -344.87944 0.14951396 0.20856207 0.055729463 0.18425034 -344.87944 0 821900 -344.87944 -344.87944 -0.00094917944 -0.00020877314 -0.0017350561 -0.00090370913 -344.87944 0 822000 -344.87944 -344.87944 6.4913249e-06 8.502081e-06 1.1092652e-06 9.8626285e-06 -344.87944 0 822100 -344.87944 -344.87944 1.7292198e-08 -9.8021419e-08 1.7169687e-07 -2.1798851e-08 -344.87944 0 822123 -344.87944 -344.87944 -4.100501e-07 1.1887835e-07 -1.9474043e-06 5.9837569e-07 -344.87944 0 Loop time of 17.0896 on 1 procs for 760 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 = -344.877982863 -344.879441201 -344.879441201 Force two-norm initial, final = 0.904783 2.51375e-09 Force max component initial, final = 0.573101 2.38897e-09 Final line search alpha, max atom move = 1 2.38897e-09 Iterations, force evaluations = 760 1520 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.181 | 15.181 | 15.181 | 0.0 | 88.83 Neigh | 0.53693 | 0.53693 | 0.53693 | 0.0 | 3.14 Comm | 0.3501 | 0.3501 | 0.3501 | 0.0 | 2.05 Output | 0.00029612 | 0.00029612 | 0.00029612 | 0.0 | 0.00 Modify | 0.0020759 | 0.0020759 | 0.0020759 | 0.0 | 0.01 Other | | 1.019 | | | 5.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5878 ave 5878 max 5878 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35886 ave 35886 max 35886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35886 Ave neighs/atom = 309.362 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 : 822123 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 822123 -344.93609 -344.93609 -93.224636 472.44748 -372.81689 -379.3045 -344.93609 0 822200 -344.93719 -344.93719 -37.778099 -46.761794 -14.294727 -52.277776 -344.93719 0 822300 -344.93721 -344.93721 1.1886561 0.62842048 2.8424522 0.095095764 -344.93721 0 822400 -344.93721 -344.93721 1.1393823 0.86189077 1.4137366 1.1425195 -344.93721 0 822500 -344.93721 -344.93721 -0.70049455 -0.95013127 -0.64014204 -0.51121034 -344.93721 0 822600 -344.93721 -344.93721 0.09405711 0.26870465 0.061382458 -0.047915779 -344.93721 0 822700 -344.93721 -344.93721 0.1358681 0.02245778 0.16001749 0.22512902 -344.93721 0 822800 -344.93721 -344.93721 0.024467443 0.023772324 0.03868134 0.010948666 -344.93721 0 822876 -344.93721 -344.93721 0.0038010889 0.0047704759 0.0047368029 0.0018959879 -344.93721 0 Loop time of 16.7388 on 1 procs for 753 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 = -344.936088846 -344.937214412 -344.937214412 Force two-norm initial, final = 0.883302 1.10619e-05 Force max component initial, final = 0.579443 5.84823e-06 Final line search alpha, max atom move = 1 5.84823e-06 Iterations, force evaluations = 753 1506 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.081 | 15.081 | 15.081 | 0.0 | 90.10 Neigh | 0.44058 | 0.44058 | 0.44058 | 0.0 | 2.63 Comm | 0.18852 | 0.18852 | 0.18852 | 0.0 | 1.13 Output | 0.00024796 | 0.00024796 | 0.00024796 | 0.0 | 0.00 Modify | 0.0017073 | 0.0017073 | 0.0017073 | 0.0 | 0.01 Other | | 1.027 | | | 6.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5878 ave 5878 max 5878 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35878 ave 35878 max 35878 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35878 Ave neighs/atom = 309.293 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 : 822876 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 822876 -344.97277 -344.97277 -55.546789 464.3497 -392.78066 -238.2094 -344.97277 0 822900 -344.97329 -344.97329 -32.87004 -31.780789 -72.012196 5.1828638 -344.97329 0 823000 -344.97334 -344.97334 0.6539148 2.2619151 -0.47297648 0.17280579 -344.97334 0 823100 -344.97334 -344.97334 -0.88763978 -1.0251133 -1.0816755 -0.55613057 -344.97334 0 823200 -344.97334 -344.97334 0.53219203 -0.39993142 -0.26709611 2.2636036 -344.97334 0 823300 -344.97334 -344.97334 -0.063720261 -0.19264481 0.20405023 -0.2025662 -344.97334 0 823400 -344.97334 -344.97334 -0.066887753 -0.058286787 -0.079781663 -0.062594811 -344.97334 0 823500 -344.97334 -344.97334 -0.0014409709 -0.021539845 -0.12521247 0.1424294 -344.97334 0 823600 -344.97334 -344.97334 0.00017555288 -0.032729214 0.025346845 0.0079090283 -344.97334 0 823700 -344.97334 -344.97334 0.026869569 0.018284851 0.08823127 -0.025907414 -344.97334 0 823800 -344.97334 -344.97334 0.027503223 0.0049072866 0.092013193 -0.014410811 -344.97334 0 823900 -344.97334 -344.97334 0.043631459 0.062906221 0.04552921 0.022458945 -344.97334 0 823973 -344.97334 -344.97334 -0.008720235 -0.016828329 -0.011768055 0.0024356792 -344.97334 0 Loop time of 24.0716 on 1 procs for 1097 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 = -344.9727707 -344.973339884 -344.973339884 Force two-norm initial, final = 0.805914 3.12981e-05 Force max component initial, final = 0.569456 2.06291e-05 Final line search alpha, max atom move = 1 2.06291e-05 Iterations, force evaluations = 1097 2194 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.991 | 21.991 | 21.991 | 0.0 | 91.36 Neigh | 0.37549 | 0.37549 | 0.37549 | 0.0 | 1.56 Comm | 0.42103 | 0.42103 | 0.42103 | 0.0 | 1.75 Output | 0.00042653 | 0.00042653 | 0.00042653 | 0.0 | 0.00 Modify | 0.0024304 | 0.0024304 | 0.0024304 | 0.0 | 0.01 Other | | 1.281 | | | 5.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5878 ave 5878 max 5878 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35878 ave 35878 max 35878 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35878 Ave neighs/atom = 309.293 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 : 823973 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 823973 -344.9777 -344.9777 -4.1484363 414.21965 -395.37728 -31.287673 -344.9777 0 824000 -344.97788 -344.97788 4.2482049 5.5717897 4.2129038 2.9599212 -344.97788 0 824100 -344.97788 -344.97788 -0.87302418 -0.62748761 0.57899943 -2.5705844 -344.97788 0 824200 -344.97788 -344.97788 -1.6660625 -1.6763493 -1.4620312 -1.8598071 -344.97788 0 824300 -344.97788 -344.97788 0.065819998 0.089867916 -0.10427966 0.21187174 -344.97788 0 824400 -344.97788 -344.97788 -0.0313903 -0.10246293 0.0076315364 0.00066048787 -344.97788 0 824498 -344.97788 -344.97788 -0.002425615 -0.0020171089 0.002640177 -0.0078999131 -344.97788 0 Loop time of 11.673 on 1 procs for 525 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 = -344.977697023 -344.977883989 -344.977883989 Force two-norm initial, final = 0.703773 2.24721e-05 Force max component initial, final = 0.507951 9.68766e-06 Final line search alpha, max atom move = 1 9.68766e-06 Iterations, force evaluations = 525 1050 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.545 | 10.545 | 10.545 | 0.0 | 90.34 Neigh | 0.2277 | 0.2277 | 0.2277 | 0.0 | 1.95 Comm | 0.19619 | 0.19619 | 0.19619 | 0.0 | 1.68 Output | 0.00019598 | 0.00019598 | 0.00019598 | 0.0 | 0.00 Modify | 0.0011389 | 0.0011389 | 0.0011389 | 0.0 | 0.01 Other | | 0.7026 | | | 6.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5878 ave 5878 max 5878 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35878 ave 35878 max 35878 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35878 Ave neighs/atom = 309.293 Neighbor list builds = 34 Dangerous builds = 21 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 824498 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 824498 -344.94288 -344.94288 53.778483 320.87454 -384.59462 225.05553 -344.94288 0 824500 -344.94301 -344.94301 29.044563 34.389123 35.557461 17.187106 -344.94301 0 824600 -344.94335 -344.94335 11.516219 10.897243 4.095218 19.556197 -344.94335 0 824700 -344.94336 -344.94336 -0.35714195 -0.34665203 -1.1629566 0.43818275 -344.94336 0 824800 -344.94336 -344.94336 0.83286558 0.76819041 0.95366155 0.77674477 -344.94336 0 824900 -344.94336 -344.94336 -0.027980136 0.024288232 -0.055620157 -0.052608483 -344.94336 0 825000 -344.94336 -344.94336 0.061865463 0.035681143 0.086124806 0.06379044 -344.94336 0 825051 -344.94336 -344.94336 -0.012520355 -0.05805775 -0.0011762796 0.021672964 -344.94336 0 Loop time of 12.4088 on 1 procs for 553 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 = -344.942877373 -344.943357025 -344.943357025 Force two-norm initial, final = 0.67906 7.99165e-05 Force max component initial, final = 0.47162 7.11828e-05 Final line search alpha, max atom move = 1 7.11828e-05 Iterations, force evaluations = 553 1106 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.086 | 11.086 | 11.086 | 0.0 | 89.34 Neigh | 0.40439 | 0.40439 | 0.40439 | 0.0 | 3.26 Comm | 0.31744 | 0.31744 | 0.31744 | 0.0 | 2.56 Output | 0.00022101 | 0.00022101 | 0.00022101 | 0.0 | 0.00 Modify | 0.0012324 | 0.0012324 | 0.0012324 | 0.0 | 0.01 Other | | 0.5998 | | | 4.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5878 ave 5878 max 5878 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35870 ave 35870 max 35870 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35870 Ave neighs/atom = 309.224 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 : 825051 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 825051 -344.8653 -344.8653 115.29029 200.0524 -360.42932 506.2478 -344.8653 0 825100 -344.86696 -344.86696 -14.908707 -6.8687841 5.3108413 -43.168178 -344.86696 0 825200 -344.86707 -344.86707 -5.1478424 -6.7164011 -2.7782905 -5.9488357 -344.86707 0 825300 -344.86707 -344.86707 0.46250331 -0.82273346 -1.9997411 4.2099845 -344.86707 0 825400 -344.86707 -344.86707 1.3932993 0.22271437 2.1257784 1.831405 -344.86707 0 825500 -344.86707 -344.86707 0.2644179 0.63446275 0.029798231 0.12899273 -344.86707 0 825600 -344.86707 -344.86707 0.017669139 0.032958846 -0.18745834 0.20750691 -344.86707 0 825700 -344.86707 -344.86707 -0.00019910335 0.00092901885 0.00010432162 -0.0016306505 -344.86707 0 825770 -344.86707 -344.86707 -1.4384975e-06 0.00080080067 0.00094928675 -0.0017544029 -344.86707 0 Loop time of 16.6906 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 = -344.865295903 -344.867072834 -344.867072834 Force two-norm initial, final = 0.822758 2.76494e-06 Force max component initial, final = 0.620833 2.15124e-06 Final line search alpha, max atom move = 1 2.15124e-06 Iterations, force evaluations = 719 1438 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.47 | 14.47 | 14.47 | 0.0 | 86.70 Neigh | 0.97879 | 0.97879 | 0.97879 | 0.0 | 5.86 Comm | 0.42474 | 0.42474 | 0.42474 | 0.0 | 2.54 Output | 0.021269 | 0.021269 | 0.021269 | 0.0 | 0.13 Modify | 0.0015743 | 0.0015743 | 0.0015743 | 0.0 | 0.01 Other | | 0.794 | | | 4.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5880 ave 5880 max 5880 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35874 ave 35874 max 35874 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35874 Ave neighs/atom = 309.259 Neighbor list builds = 130 Dangerous builds = 79 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 825770 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 825770 -344.74796 -344.74796 182.39697 70.293267 -320.96953 797.86717 -344.74796 0 825800 -344.7516 -344.7516 -84.132919 -57.160542 -153.45949 -41.778729 -344.7516 0 825900 -344.75198 -344.75198 -1.6303494 -11.311671 -0.064779084 6.4854022 -344.75198 0 826000 -344.75199 -344.75199 -3.1380732 1.0074527 -3.6953516 -6.7263207 -344.75199 0 826100 -344.75199 -344.75199 -0.33966615 0.0033873379 -0.53953328 -0.4828525 -344.75199 0 826200 -344.75199 -344.75199 0.33548741 0.4709728 0.42885006 0.10663936 -344.75199 0 826300 -344.75199 -344.75199 0.1423824 0.050723341 0.25918403 0.11723984 -344.75199 0 826400 -344.75199 -344.75199 0.014217044 0.034425594 0.04497073 -0.03674519 -344.75199 0 826500 -344.75199 -344.75199 8.6932617e-05 0.0010111475 0.00092959014 -0.0016799398 -344.75199 0 826600 -344.75199 -344.75199 -5.7984137e-07 -9.1431665e-06 -6.4682448e-06 1.3871887e-05 -344.75199 0 826700 -344.75199 -344.75199 -3.8728797e-09 -2.1973921e-09 3.0830648e-08 -4.0251895e-08 -344.75199 0 826769 -344.75199 -344.75199 1.9475868e-08 3.6557776e-08 1.2053845e-08 9.8159816e-09 -344.75199 0 Loop time of 22.3936 on 1 procs for 999 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 = -344.747960438 -344.751990854 -344.751990854 Force two-norm initial, final = 1.09739 4.92917e-11 Force max component initial, final = 0.978574 4.48465e-11 Final line search alpha, max atom move = 1 4.48465e-11 Iterations, force evaluations = 999 1998 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.873 | 19.873 | 19.873 | 0.0 | 88.74 Neigh | 0.76539 | 0.76539 | 0.76539 | 0.0 | 3.42 Comm | 0.42572 | 0.42572 | 0.42572 | 0.0 | 1.90 Output | 0.00040054 | 0.00040054 | 0.00040054 | 0.0 | 0.00 Modify | 0.0024629 | 0.0024629 | 0.0024629 | 0.0 | 0.01 Other | | 1.327 | | | 5.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5881 ave 5881 max 5881 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35874 ave 35874 max 35874 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35874 Ave neighs/atom = 309.259 Neighbor list builds = 94 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 : 826769 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 826769 -344.59929 -344.59929 235.93606 -54.576005 -271.96923 1034.3534 -344.59929 0 826800 -344.60545 -344.60545 -45.341905 86.849521 -39.509971 -183.36526 -344.60545 0 826900 -344.60586 -344.60586 3.6025144 3.7913889 -1.3833318 8.3994861 -344.60586 0 827000 -344.60587 -344.60587 2.1964959 0.23534999 0.56220442 5.7919331 -344.60587 0 827100 -344.60587 -344.60587 -1.0879398 -1.4405093 -1.5342243 -0.28908583 -344.60587 0 827200 -344.60587 -344.60587 0.13050458 0.58326582 0.16134802 -0.35310011 -344.60587 0 827300 -344.60587 -344.60587 0.0064884566 -0.00092799626 0.0076471615 0.012746205 -344.60587 0 827400 -344.60587 -344.60587 0.0013503747 0.0022824514 0.0013709744 0.00039769817 -344.60587 0 827422 -344.60587 -344.60587 0.00036473631 -0.00023106313 0.00015366687 0.0011716052 -344.60587 0 Loop time of 14.8456 on 1 procs for 653 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 = -344.599288929 -344.605866649 -344.605866649 Force two-norm initial, final = 1.36611 2.00265e-06 Force max component initial, final = 1.26886 1.43693e-06 Final line search alpha, max atom move = 1 1.43693e-06 Iterations, force evaluations = 653 1306 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.113 | 13.113 | 13.113 | 0.0 | 88.33 Neigh | 0.62872 | 0.62872 | 0.62872 | 0.0 | 4.24 Comm | 0.18882 | 0.18882 | 0.18882 | 0.0 | 1.27 Output | 0.00024366 | 0.00024366 | 0.00024366 | 0.0 | 0.00 Modify | 0.0013812 | 0.0013812 | 0.0013812 | 0.0 | 0.01 Other | | 0.9138 | | | 6.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5890 ave 5890 max 5890 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35862 ave 35862 max 35862 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35862 Ave neighs/atom = 309.155 Neighbor list builds = 92 Dangerous builds = 63 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 827422 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 827422 -344.43032 -344.43032 292.49038 -153.16495 -199.62443 1230.2605 -344.43032 0 827500 -344.43884 -344.43884 3.4468199 19.873876 -6.9845363 -2.5488796 -344.43884 0 827600 -344.43905 -344.43905 -3.2339066 5.4098205 -8.5063176 -6.6052228 -344.43905 0 827700 -344.43905 -344.43905 -0.79576766 2.6258015 -4.4600954 -0.55300908 -344.43905 0 827800 -344.43905 -344.43905 0.0176379 -0.0041960554 -0.29725592 0.35436567 -344.43905 0 827900 -344.43905 -344.43905 -0.0017989801 0.12313072 -0.016783106 -0.11174455 -344.43905 0 828000 -344.43905 -344.43905 -0.25939707 -0.29834536 -0.20614777 -0.27369807 -344.43905 0 828100 -344.43905 -344.43905 -0.083067096 -0.10584456 -0.025939587 -0.11741714 -344.43905 0 828200 -344.43905 -344.43905 0.0034526822 0.01996153 0.01558935 -0.025192834 -344.43905 0 828247 -344.43905 -344.43905 0.00022090555 0.00020166458 0.00016989333 0.00029115874 -344.43905 0 Loop time of 18.7567 on 1 procs for 825 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 = -344.430322013 -344.439052176 -344.439052176 Force two-norm initial, final = 1.60125 5.01365e-07 Force max component initial, final = 1.50957 3.57187e-07 Final line search alpha, max atom move = 1 3.57187e-07 Iterations, force evaluations = 825 1650 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.654 | 16.654 | 16.654 | 0.0 | 88.79 Neigh | 0.74406 | 0.74406 | 0.74406 | 0.0 | 3.97 Comm | 0.43304 | 0.43304 | 0.43304 | 0.0 | 2.31 Output | 0.00030208 | 0.00030208 | 0.00030208 | 0.0 | 0.00 Modify | 0.0019915 | 0.0019915 | 0.0019915 | 0.0 | 0.01 Other | | 0.9231 | | | 4.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5890 ave 5890 max 5890 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35842 ave 35842 max 35842 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35842 Ave neighs/atom = 308.983 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 : 828247 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 828247 -344.25223 -344.25223 318.57562 -229.00467 -152.46256 1337.1941 -344.25223 0 828300 -344.26185 -344.26185 -14.690986 -4.2647432 -87.25259 47.444376 -344.26185 0 828400 -344.26217 -344.26217 -0.73021464 -5.7319361 -1.8355265 5.3768187 -344.26217 0 828500 -344.26218 -344.26218 -0.070544717 -0.081271977 0.22798391 -0.35834609 -344.26218 0 828600 -344.26218 -344.26218 0.15172848 -0.50882651 -0.19937772 1.1633897 -344.26218 0 828700 -344.26218 -344.26218 -0.27602939 -0.32125346 -0.42194848 -0.084886239 -344.26218 0 828800 -344.26218 -344.26218 -0.0038428804 -0.013329239 -0.0030381338 0.0048387316 -344.26218 0 828900 -344.26218 -344.26218 -6.9471059e-05 -6.8088082e-05 -0.00062884229 0.00048851719 -344.26218 0 829000 -344.26218 -344.26218 3.7299516e-06 -1.4371508e-05 1.7212195e-05 8.3491682e-06 -344.26218 0 829100 -344.26218 -344.26218 -3.0532844e-09 7.2823151e-09 -1.0049952e-08 -6.3922161e-09 -344.26218 0 829158 -344.26218 -344.26218 -8.0337005e-10 -1.5767044e-09 -2.9668661e-09 2.1334604e-09 -344.26218 0 Loop time of 20.7398 on 1 procs for 911 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 = -344.252230799 -344.262176548 -344.262176548 Force two-norm initial, final = 1.73962 5.73056e-12 Force max component initial, final = 1.6413 3.64284e-12 Final line search alpha, max atom move = 1 3.64284e-12 Iterations, force evaluations = 911 1822 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.138 | 18.138 | 18.138 | 0.0 | 87.46 Neigh | 1.0534 | 1.0534 | 1.0534 | 0.0 | 5.08 Comm | 0.40078 | 0.40078 | 0.40078 | 0.0 | 1.93 Output | 0.00034308 | 0.00034308 | 0.00034308 | 0.0 | 0.00 Modify | 0.038869 | 0.038869 | 0.038869 | 0.0 | 0.19 Other | | 1.108 | | | 5.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5890 ave 5890 max 5890 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35795 ave 35795 max 35795 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35795 Ave neighs/atom = 308.578 Neighbor list builds = 136 Dangerous builds = 82 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 829158 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 829158 -344.07499 -344.07499 316.47562 -289.69166 -112.95695 1352.0755 -344.07499 0 829200 -344.08444 -344.08444 -41.720476 -7.9772939 -61.15555 -56.028584 -344.08444 0 829300 -344.08498 -344.08498 -5.3204949 -9.6945529 -0.54712278 -5.7198091 -344.08498 0 829400 -344.08498 -344.08498 0.57849101 0.46062444 1.0825911 0.19225749 -344.08498 0 829500 -344.08498 -344.08498 0.085707408 0.086787321 0.36367897 -0.19334406 -344.08498 0 829600 -344.08498 -344.08498 -0.02090722 -0.18375102 0.15221868 -0.031189318 -344.08498 0 829700 -344.08498 -344.08498 0.0085477007 0.0093012311 0.0073408055 0.0090010654 -344.08498 0 829800 -344.08498 -344.08498 6.5097961e-07 7.1998953e-05 -6.3272463e-05 -6.7735516e-06 -344.08498 0 829900 -344.08498 -344.08498 -2.8350836e-08 1.1113741e-07 -4.6810143e-07 2.7191151e-07 -344.08498 0 830000 -344.08498 -344.08498 3.0789289e-08 5.4442707e-08 2.3746712e-08 1.4178448e-08 -344.08498 0 830027 -344.08498 -344.08498 -7.5098985e-10 7.3251618e-09 7.5794291e-10 -1.0336074e-08 -344.08498 0 Loop time of 19.5057 on 1 procs for 869 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 = -344.074993688 -344.084983706 -344.084983706 Force two-norm initial, final = 1.76735 1.69041e-11 Force max component initial, final = 1.66015 1.2689e-11 Final line search alpha, max atom move = 1 1.2689e-11 Iterations, force evaluations = 869 1738 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.469 | 17.469 | 17.469 | 0.0 | 89.56 Neigh | 0.64074 | 0.64074 | 0.64074 | 0.0 | 3.28 Comm | 0.4544 | 0.4544 | 0.4544 | 0.0 | 2.33 Output | 0.020823 | 0.020823 | 0.020823 | 0.0 | 0.11 Modify | 0.0018499 | 0.0018499 | 0.0018499 | 0.0 | 0.01 Other | | 0.9188 | | | 4.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5890 ave 5890 max 5890 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35779 ave 35779 max 35779 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35779 Ave neighs/atom = 308.44 Neighbor list builds = 88 Dangerous builds = 51 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 830027 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 830027 -344.0582 -344.0582 54.22434 3.9851821 -47.323417 206.01125 -344.0582 0 830100 -344.05842 -344.05842 -1.685998 -1.223407 -2.2517656 -1.5828215 -344.05842 0 830200 -344.05843 -344.05843 0.12334552 -0.092518803 -0.0008901076 0.46344548 -344.05843 0 830300 -344.05843 -344.05843 0.69196266 1.0128054 0.37339434 0.68968826 -344.05843 0 830400 -344.05843 -344.05843 -0.012738501 -0.013637668 -0.001300923 -0.023276912 -344.05843 0 830500 -344.05843 -344.05843 -0.014336942 -0.032213144 -0.019760325 0.0089626418 -344.05843 0 830538 -344.05843 -344.05843 0.00022050862 -0.00045986008 0.00038795214 0.0007334338 -344.05843 0 Loop time of 11.4092 on 1 procs for 511 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 = -344.058197839 -344.058428962 -344.058428962 Force two-norm initial, final = 0.268672 1.48718e-06 Force max component initial, final = 0.253044 9.00863e-07 Final line search alpha, max atom move = 1 9.00863e-07 Iterations, force evaluations = 511 1022 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.421 | 10.421 | 10.421 | 0.0 | 91.34 Neigh | 0.20475 | 0.20475 | 0.20475 | 0.0 | 1.79 Comm | 0.26955 | 0.26955 | 0.26955 | 0.0 | 2.36 Output | 0.00021076 | 0.00021076 | 0.00021076 | 0.0 | 0.00 Modify | 0.0010781 | 0.0010781 | 0.0010781 | 0.0 | 0.01 Other | | 0.5127 | | | 4.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5890 ave 5890 max 5890 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35767 ave 35767 max 35767 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35767 Ave neighs/atom = 308.336 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 : 830538 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 830538 -343.87686 -343.87686 307.20625 -318.29746 -98.37557 1338.2918 -343.87686 0 830600 -343.88617 -343.88617 -43.020905 -47.025261 -65.808531 -16.228923 -343.88617 0 830700 -343.88635 -343.88635 -0.21004325 -1.011524 2.0289089 -1.6475146 -343.88635 0 830800 -343.88636 -343.88636 -0.33825041 -0.78750334 1.27354 -1.5007879 -343.88636 0 830900 -343.88636 -343.88636 -1.2495649 -1.192143 -1.345958 -1.2105937 -343.88636 0 831000 -343.88636 -343.88636 0.025363542 0.02386953 0.021832956 0.03038814 -343.88636 0 831100 -343.88636 -343.88636 0.00063346662 0.00077244942 0.00088898454 0.00023896591 -343.88636 0 831200 -343.88636 -343.88636 2.6053058e-06 7.7744641e-06 1.3579367e-05 -1.3537913e-05 -343.88636 0 831210 -343.88636 -343.88636 4.1798325e-06 6.8670584e-06 5.6649296e-06 7.5093765e-09 -343.88636 0 Loop time of 15.1924 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 = -343.876863835 -343.886359343 -343.886359343 Force two-norm initial, final = 1.75532 1.32315e-08 Force max component initial, final = 1.64393 8.44026e-09 Final line search alpha, max atom move = 1 8.44026e-09 Iterations, force evaluations = 672 1344 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.377 | 13.377 | 13.377 | 0.0 | 88.05 Neigh | 0.62697 | 0.62697 | 0.62697 | 0.0 | 4.13 Comm | 0.40709 | 0.40709 | 0.40709 | 0.0 | 2.68 Output | 0.00026035 | 0.00026035 | 0.00026035 | 0.0 | 0.00 Modify | 0.0014408 | 0.0014408 | 0.0014408 | 0.0 | 0.01 Other | | 0.7796 | | | 5.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5890 ave 5890 max 5890 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35775 ave 35775 max 35775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35775 Ave neighs/atom = 308.405 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 : 831210 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 831210 -343.72121 -343.72121 278.07279 -334.52737 -69.959214 1238.705 -343.72121 0 831300 -343.72903 -343.72903 13.37094 15.861693 26.743015 -2.4918867 -343.72903 0 831400 -343.72919 -343.72919 -4.1937119 -8.1947462 0.13704316 -4.5234328 -343.72919 0 831500 -343.72919 -343.72919 1.7661074 0.5036098 2.9890725 1.8056399 -343.72919 0 831600 -343.72919 -343.72919 -0.37308382 -1.5775121 -0.73774954 1.1960102 -343.72919 0 831700 -343.72919 -343.72919 -0.26675663 -0.47895026 -0.17342514 -0.14789448 -343.72919 0 831800 -343.72919 -343.72919 0.037197166 0.028688581 0.0069630866 0.07593983 -343.72919 0 831900 -343.72919 -343.72919 -0.198041 -0.14905552 -0.24968374 -0.19538375 -343.72919 0 832000 -343.72919 -343.72919 0.002666862 0.0025044797 0.0024930604 0.003003046 -343.72919 0 832100 -343.72919 -343.72919 9.9487065e-08 3.4735359e-07 8.044803e-07 -8.533727e-07 -343.72919 0 832138 -343.72919 -343.72919 5.4567897e-08 5.9379913e-08 5.6526743e-08 4.7797035e-08 -343.72919 0 Loop time of 21.3592 on 1 procs for 928 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 = -343.721210491 -343.729190569 -343.729190569 Force two-norm initial, final = 1.63406 2.04194e-10 Force max component initial, final = 1.52217 7.3008e-11 Final line search alpha, max atom move = 1 7.3008e-11 Iterations, force evaluations = 928 1856 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.476 | 18.476 | 18.476 | 0.0 | 86.50 Neigh | 1.0569 | 1.0569 | 1.0569 | 0.0 | 4.95 Comm | 0.58382 | 0.58382 | 0.58382 | 0.0 | 2.73 Output | 0.00035214 | 0.00035214 | 0.00035214 | 0.0 | 0.00 Modify | 0.038723 | 0.038723 | 0.038723 | 0.0 | 0.18 Other | | 1.203 | | | 5.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5889 ave 5889 max 5889 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35756 ave 35756 max 35756 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35756 Ave neighs/atom = 308.241 Neighbor list builds = 159 Dangerous builds = 106 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 832138 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 832138 -343.58485 -343.58485 248.88754 -300.92806 -51.486132 1099.0768 -343.58485 0 832200 -343.59091 -343.59091 -16.892594 -16.839112 -0.88076851 -32.957901 -343.59091 0 832300 -343.59106 -343.59106 13.560183 6.1878593 17.427292 17.065398 -343.59106 0 832400 -343.59107 -343.59107 -1.0167157 2.974973 -5.9699371 -0.055183095 -343.59107 0 832500 -343.59107 -343.59107 -1.8966275 -1.9799574 0.27117057 -3.9810956 -343.59107 0 832600 -343.59107 -343.59107 0.046512209 0.027971375 0.050771521 0.060793731 -343.59107 0 832700 -343.59107 -343.59107 0.030838068 0.093674146 0.008186811 -0.0093467518 -343.59107 0 832743 -343.59107 -343.59107 -0.026888531 -0.036106685 -0.029871118 -0.01468779 -343.59107 0 Loop time of 13.8481 on 1 procs for 605 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 = -343.584851828 -343.591069781 -343.591069781 Force two-norm initial, final = 1.45027 9.0455e-05 Force max component initial, final = 1.35106 4.4406e-05 Final line search alpha, max atom move = 1 4.4406e-05 Iterations, force evaluations = 605 1210 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.13 | 12.13 | 12.13 | 0.0 | 87.59 Neigh | 0.54573 | 0.54573 | 0.54573 | 0.0 | 3.94 Comm | 0.38571 | 0.38571 | 0.38571 | 0.0 | 2.79 Output | 0.00047803 | 0.00047803 | 0.00047803 | 0.0 | 0.00 Modify | 0.001338 | 0.001338 | 0.001338 | 0.0 | 0.01 Other | | 0.7854 | | | 5.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5880 ave 5880 max 5880 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35744 ave 35744 max 35744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35744 Ave neighs/atom = 308.138 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 : 832743 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 832743 -343.47017 -343.47017 209.87412 -265.19211 -38.70311 933.51756 -343.47017 0 832800 -343.47452 -343.47452 -4.6275002 -0.32363642 -7.6044708 -5.9543935 -343.47452 0 832900 -343.4746 -343.4746 2.1394635 0.018580153 -7.5938507 13.993661 -343.4746 0 833000 -343.47461 -343.47461 1.5307578 5.4968014 3.2977619 -4.2022898 -343.47461 0 833100 -343.47461 -343.47461 -0.08156738 1.5324519 -0.13971205 -1.637442 -343.47461 0 833200 -343.47461 -343.47461 -0.12051008 0.22068335 -0.08679625 -0.49541735 -343.47461 0 833300 -343.47461 -343.47461 0.044529528 -0.22468975 0.20835842 0.14991991 -343.47461 0 833400 -343.47461 -343.47461 0.019167498 0.043877351 -0.0050887116 0.018713853 -343.47461 0 833500 -343.47461 -343.47461 -0.00031233002 -3.4004016e-05 -0.00059971679 -0.00030326924 -343.47461 0 833600 -343.47461 -343.47461 -1.5422151e-08 -1.4559753e-08 -1.4245352e-08 -1.7461348e-08 -343.47461 0 833697 -343.47461 -343.47461 2.6427609e-09 4.3606896e-09 2.0948246e-09 1.4727684e-09 -343.47461 0 Loop time of 22.4498 on 1 procs for 954 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 = -343.470167161 -343.47461053 -343.47461053 Force two-norm initial, final = 1.2343 6.72233e-12 Force max component initial, final = 1.14791 5.36436e-12 Final line search alpha, max atom move = 1 5.36436e-12 Iterations, force evaluations = 954 1908 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.249 | 19.249 | 19.249 | 0.0 | 85.74 Neigh | 1.4801 | 1.4801 | 1.4801 | 0.0 | 6.59 Comm | 0.54127 | 0.54127 | 0.54127 | 0.0 | 2.41 Output | 0.00033927 | 0.00033927 | 0.00033927 | 0.0 | 0.00 Modify | 0.023736 | 0.023736 | 0.023736 | 0.0 | 0.11 Other | | 1.156 | | | 5.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5879 ave 5879 max 5879 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35746 ave 35746 max 35746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35746 Ave neighs/atom = 308.155 Neighbor list builds = 198 Dangerous builds = 123 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 833697 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 833697 -343.37857 -343.37857 178.16046 -205.11051 -18.815271 758.40717 -343.37857 0 833700 -343.37923 -343.37923 96.690945 29.781314 -495.42003 755.71155 -343.37923 0 833800 -343.38147 -343.38147 -6.0526638 -10.802688 -5.4196881 -1.9356153 -343.38147 0 833900 -343.38148 -343.38148 -1.5564376 -1.1405142 -3.5843596 0.055560917 -343.38148 0 834000 -343.38148 -343.38148 0.15616334 0.56971154 -1.1513183 1.0500968 -343.38148 0 834100 -343.38148 -343.38148 -0.11409905 -0.15476074 0.026803976 -0.21434039 -343.38148 0 834200 -343.38148 -343.38148 -0.21716269 -0.13097796 -0.28760982 -0.23290029 -343.38148 0 834300 -343.38148 -343.38148 -0.053806583 -0.074939047 0.067272416 -0.15375312 -343.38148 0 834400 -343.38148 -343.38148 -0.035289596 -0.0044330273 -1.309617e-05 -0.10142266 -343.38148 0 834419 -343.38148 -343.38148 -0.0028354348 0.00061065277 -0.0072015127 -0.0019154445 -343.38148 0 Loop time of 16.2709 on 1 procs for 722 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 = -343.378569175 -343.381482921 -343.381482921 Force two-norm initial, final = 0.998322 2.04428e-05 Force max component initial, final = 0.932844 8.85956e-06 Final line search alpha, max atom move = 1 8.85956e-06 Iterations, force evaluations = 722 1444 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.608 | 14.608 | 14.608 | 0.0 | 89.78 Neigh | 0.50743 | 0.50743 | 0.50743 | 0.0 | 3.12 Comm | 0.29862 | 0.29862 | 0.29862 | 0.0 | 1.84 Output | 0.00027895 | 0.00027895 | 0.00027895 | 0.0 | 0.00 Modify | 0.021929 | 0.021929 | 0.021929 | 0.0 | 0.13 Other | | 0.8343 | | | 5.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5878 ave 5878 max 5878 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35758 ave 35758 max 35758 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35758 Ave neighs/atom = 308.259 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 : 834419 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 834419 -343.3113 -343.3113 122.0684 -156.9922 -19.761803 542.9592 -343.3113 0 834500 -343.31287 -343.31287 7.6583901 13.978533 4.3587354 4.6379021 -343.31287 0 834600 -343.31288 -343.31288 -0.4053523 -1.9689093 -1.4118212 2.1646736 -343.31288 0 834700 -343.31289 -343.31289 -1.9872015 -3.1759994 -0.25752291 -2.5280822 -343.31289 0 834800 -343.31289 -343.31289 0.26183789 0.41236777 -0.3330267 0.70617259 -343.31289 0 834900 -343.31289 -343.31289 0.55944644 0.60678795 0.74747383 0.32407753 -343.31289 0 835000 -343.31289 -343.31289 -0.010686301 -0.028818889 -0.33160376 0.32836375 -343.31289 0 835100 -343.31289 -343.31289 -0.18543392 -0.17341711 -0.21369058 -0.16919405 -343.31289 0 835200 -343.31289 -343.31289 -0.0017788669 0.0051602883 -0.0071943591 -0.00330253 -343.31289 0 835300 -343.31289 -343.31289 -4.7490145e-05 -3.87307e-05 -6.0027189e-05 -4.3712546e-05 -343.31289 0 835400 -343.31289 -343.31289 -5.2555473e-09 -1.5220349e-08 -5.2649351e-08 5.2103058e-08 -343.31289 0 835500 -343.31289 -343.31289 -5.2807453e-09 -4.1684252e-09 -2.3303457e-09 -9.3434651e-09 -343.31289 0 835529 -343.31289 -343.31289 1.3696142e-08 1.6630416e-08 2.3615831e-08 8.421785e-10 -343.31289 0 Loop time of 24.5609 on 1 procs for 1110 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 = -343.311304716 -343.312886054 -343.312886054 Force two-norm initial, final = 0.719444 4.61183e-11 Force max component initial, final = 0.668004 2.90585e-11 Final line search alpha, max atom move = 1 2.90585e-11 Iterations, force evaluations = 1110 2220 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.382 | 22.382 | 22.382 | 0.0 | 91.13 Neigh | 0.4373 | 0.4373 | 0.4373 | 0.0 | 1.78 Comm | 0.54395 | 0.54395 | 0.54395 | 0.0 | 2.21 Output | 0.00043917 | 0.00043917 | 0.00043917 | 0.0 | 0.00 Modify | 0.04432 | 0.04432 | 0.04432 | 0.0 | 0.18 Other | | 1.153 | | | 4.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5878 ave 5878 max 5878 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35766 ave 35766 max 35766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35766 Ave neighs/atom = 308.328 Neighbor list builds = 65 Dangerous builds = 35 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 835529 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 835529 -343.26868 -343.26868 77.859944 -100.11835 -14.890675 348.58886 -343.26868 0 835600 -343.26931 -343.26931 -4.5236329 -9.7122443 -3.7683833 -0.090271181 -343.26931 0 835700 -343.26932 -343.26932 -1.0908273 -1.7563341 -3.2461514 1.7300036 -343.26932 0 835800 -343.26932 -343.26932 0.27516713 0.21451379 0.25346361 0.35752398 -343.26932 0 835900 -343.26932 -343.26932 0.013029369 0.017019757 0.043325082 -0.021256732 -343.26932 0 836000 -343.26932 -343.26932 -0.012120535 -0.052389796 -0.099029478 0.11505767 -343.26932 0 836100 -343.26932 -343.26932 0.019354698 0.033605602 0.018140399 0.006318093 -343.26932 0 836200 -343.26932 -343.26932 -0.049116712 -0.063318969 -0.056663088 -0.027368079 -343.26932 0 836224 -343.26932 -343.26932 -0.030277809 -0.04201893 -0.056821172 0.0080066753 -343.26932 0 Loop time of 15.5343 on 1 procs for 695 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 = -343.268680324 -343.269320167 -343.269320167 Force two-norm initial, final = 0.461519 9.81226e-05 Force max component initial, final = 0.428946 6.99257e-05 Final line search alpha, max atom move = 1 6.99257e-05 Iterations, force evaluations = 695 1390 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.053 | 14.053 | 14.053 | 0.0 | 90.46 Neigh | 0.38077 | 0.38077 | 0.38077 | 0.0 | 2.45 Comm | 0.37488 | 0.37488 | 0.37488 | 0.0 | 2.41 Output | 0.00025988 | 0.00025988 | 0.00025988 | 0.0 | 0.00 Modify | 0.0014944 | 0.0014944 | 0.0014944 | 0.0 | 0.01 Other | | 0.7243 | | | 4.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5886 ave 5886 max 5886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35766 ave 35766 max 35766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35766 Ave neighs/atom = 308.328 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 : 836224 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 836224 -343.25105 -343.25105 28.73692 -41.702071 -9.4679585 137.38079 -343.25105 0 836300 -343.25117 -343.25117 -0.065463469 -2.1400408 -0.85105907 2.7947094 -343.25117 0 836400 -343.25117 -343.25117 0.11425144 -1.2113225 0.96343065 0.5906462 -343.25117 0 836500 -343.25117 -343.25117 0.5230461 0.060734284 0.46772417 1.0406798 -343.25117 0 836600 -343.25117 -343.25117 -0.047097924 -0.16359473 0.015123521 0.0071774373 -343.25117 0 836700 -343.25117 -343.25117 0.00015733257 0.0033956876 0.00059435752 -0.0035180475 -343.25117 0 836755 -343.25117 -343.25117 -0.010318202 -0.01540313 0.0010772019 -0.016628678 -343.25117 0 Loop time of 11.9139 on 1 procs for 531 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 = -343.251052209 -343.251173554 -343.251173554 Force two-norm initial, final = 0.184304 3.34752e-05 Force max component initial, final = 0.169068 2.0464e-05 Final line search alpha, max atom move = 1 2.0464e-05 Iterations, force evaluations = 531 1062 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.631 | 10.631 | 10.631 | 0.0 | 89.23 Neigh | 0.27707 | 0.27707 | 0.27707 | 0.0 | 2.33 Comm | 0.23413 | 0.23413 | 0.23413 | 0.0 | 1.97 Output | 0.00017595 | 0.00017595 | 0.00017595 | 0.0 | 0.00 Modify | 0.021548 | 0.021548 | 0.021548 | 0.0 | 0.18 Other | | 0.7503 | | | 6.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5886 ave 5886 max 5886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35774 ave 35774 max 35774 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35774 Ave neighs/atom = 308.397 Neighbor list builds = 38 Dangerous builds = 25 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 836755 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 836755 -343.25836 -343.25836 -21.710935 9.512246 -8.4053356 -66.239716 -343.25836 0 836800 -343.25839 -343.25839 3.0282254 0.95787596 5.0142446 3.1125558 -343.25839 0 836900 -343.2584 -343.2584 0.3585102 0.84459987 0.43606129 -0.20513055 -343.2584 0 837000 -343.2584 -343.2584 0.36602503 0.67665204 -0.34864913 0.77007217 -343.2584 0 837100 -343.2584 -343.2584 0.032348663 0.070480909 0.027116741 -0.00055165873 -343.2584 0 837200 -343.2584 -343.2584 -0.00081991617 -0.00051254741 -0.00039181547 -0.0015553856 -343.2584 0 837215 -343.2584 -343.2584 0.00015516861 1.2150755e-05 -0.00076186139 0.0012152165 -343.2584 0 Loop time of 10.1803 on 1 procs for 460 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 = -343.258359693 -343.258396599 -343.258396599 Force two-norm initial, final = 0.0872446 1.86552e-06 Force max component initial, final = 0.0815219 1.49557e-06 Final line search alpha, max atom move = 1 1.49557e-06 Iterations, force evaluations = 460 920 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.3302 | 9.3302 | 9.3302 | 0.0 | 91.65 Neigh | 0.23576 | 0.23576 | 0.23576 | 0.0 | 2.32 Comm | 0.092704 | 0.092704 | 0.092704 | 0.0 | 0.91 Output | 0.00017428 | 0.00017428 | 0.00017428 | 0.0 | 0.00 Modify | 0.0010023 | 0.0010023 | 0.0010023 | 0.0 | 0.01 Other | | 0.5205 | | | 5.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5886 ave 5886 max 5886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35774 ave 35774 max 35774 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35774 Ave neighs/atom = 308.397 Neighbor list builds = 24 Dangerous builds = 13 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 837215 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 837215 -343.29061 -343.29061 -62.920705 71.397446 2.6371183 -262.79668 -343.29061 0 837300 -343.29097 -343.29097 1.7546836 1.3904018 2.7723899 1.1012591 -343.29097 0 837400 -343.29098 -343.29098 1.0636138 1.2313257 1.277155 0.68236079 -343.29098 0 837500 -343.29098 -343.29098 0.42411162 0.92327665 1.0113229 -0.66226469 -343.29098 0 837600 -343.29098 -343.29098 -0.070269317 -0.057015604 -0.063796518 -0.089995829 -343.29098 0 837700 -343.29098 -343.29098 -0.1029918 -0.084212068 -0.1057989 -0.11896442 -343.29098 0 837800 -343.29098 -343.29098 -0.035478238 -0.049175463 -0.021587228 -0.035672021 -343.29098 0 837842 -343.29098 -343.29098 -0.0053716094 0.019359139 -0.013771466 -0.021702501 -343.29098 0 Loop time of 13.9221 on 1 procs for 627 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 = -343.290611584 -343.290978076 -343.290978076 Force two-norm initial, final = 0.34603 7.96058e-05 Force max component initial, final = 0.323418 2.6709e-05 Final line search alpha, max atom move = 1 2.6709e-05 Iterations, force evaluations = 627 1254 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.868 | 12.868 | 12.868 | 0.0 | 92.43 Neigh | 0.33605 | 0.33605 | 0.33605 | 0.0 | 2.41 Comm | 0.117 | 0.117 | 0.117 | 0.0 | 0.84 Output | 0.00025105 | 0.00025105 | 0.00025105 | 0.0 | 0.00 Modify | 0.0013855 | 0.0013855 | 0.0013855 | 0.0 | 0.01 Other | | 0.5994 | | | 4.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5877 ave 5877 max 5877 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35774 ave 35774 max 35774 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35774 Ave neighs/atom = 308.397 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 : 837842 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 837842 -343.34751 -343.34751 -96.119617 137.2317 12.626464 -438.21702 -343.34751 0 837900 -343.34853 -343.34853 3.1974403 4.4079159 1.0555926 4.1288123 -343.34853 0 838000 -343.34857 -343.34857 -0.33508746 0.40429381 0.43688396 -1.8464401 -343.34857 0 838100 -343.34857 -343.34857 -0.44365216 -0.53714355 -0.51453731 -0.27927562 -343.34857 0 838200 -343.34857 -343.34857 0.0042833275 0.002986481 0.013945319 -0.0040818176 -343.34857 0 838300 -343.34857 -343.34857 -0.0052475413 -0.0079868864 -0.0052640966 -0.0024916409 -343.34857 0 838335 -343.34857 -343.34857 0.003038409 0.0033745337 0.0048854272 0.000855266 -343.34857 0 Loop time of 10.9631 on 1 procs for 493 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 = -343.347511716 -343.348572884 -343.348572884 Force two-norm initial, final = 0.584267 8.01063e-06 Force max component initial, final = 0.539256 6.01123e-06 Final line search alpha, max atom move = 1 6.01123e-06 Iterations, force evaluations = 493 986 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.6665 | 9.6665 | 9.6665 | 0.0 | 88.17 Neigh | 0.53829 | 0.53829 | 0.53829 | 0.0 | 4.91 Comm | 0.18046 | 0.18046 | 0.18046 | 0.0 | 1.65 Output | 0.00017834 | 0.00017834 | 0.00017834 | 0.0 | 0.00 Modify | 0.0010874 | 0.0010874 | 0.0010874 | 0.0 | 0.01 Other | | 0.5765 | | | 5.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5870 ave 5870 max 5870 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35770 ave 35770 max 35770 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35770 Ave neighs/atom = 308.362 Neighbor list builds = 80 Dangerous builds = 51 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 838335 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 838335 -343.42868 -343.42868 -148.99993 179.55255 10.978057 -637.5304 -343.42868 0 838400 -343.43079 -343.43079 -0.034030937 -1.0705957 1.9960943 -1.0275915 -343.43079 0 838500 -343.43086 -343.43086 -0.84109149 0.32463886 -2.523494 -0.32441931 -343.43086 0 838600 -343.43087 -343.43087 0.09839814 1.2515803 -1.2591516 0.30276575 -343.43087 0 838700 -343.43087 -343.43087 -0.00071811976 -0.0031413934 -0.0072018133 0.0081888474 -343.43087 0 838800 -343.43087 -343.43087 -0.00017460659 -0.0001562842 -0.00016647149 -0.0002010641 -343.43087 0 838900 -343.43087 -343.43087 -1.8677474e-06 -6.3031673e-08 3.2245189e-06 -8.7647293e-06 -343.43087 0 839000 -343.43087 -343.43087 2.9970395e-08 3.5578059e-08 1.130714e-07 -5.8738272e-08 -343.43087 0 839022 -343.43087 -343.43087 1.5120826e-09 -1.0427269e-08 8.3975906e-09 6.5659267e-09 -343.43087 0 Loop time of 14.8341 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 = -343.428678078 -343.430866209 -343.430866209 Force two-norm initial, final = 0.841477 2.55166e-11 Force max component initial, final = 0.784416 1.28259e-11 Final line search alpha, max atom move = 1 1.28259e-11 Iterations, force evaluations = 687 1374 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.031 | 13.031 | 13.031 | 0.0 | 87.84 Neigh | 0.64833 | 0.64833 | 0.64833 | 0.0 | 4.37 Comm | 0.34324 | 0.34324 | 0.34324 | 0.0 | 2.31 Output | 0.020698 | 0.020698 | 0.020698 | 0.0 | 0.14 Modify | 0.0014493 | 0.0014493 | 0.0014493 | 0.0 | 0.01 Other | | 0.7894 | | | 5.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5863 ave 5863 max 5863 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35752 ave 35752 max 35752 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35752 Ave neighs/atom = 308.207 Neighbor list builds = 102 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 : 839022 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 839022 -343.53361 -343.53361 -178.35161 235.00543 24.16411 -794.22438 -343.53361 0 839100 -343.53701 -343.53701 -39.343344 -32.771576 -79.311455 -5.947002 -343.53701 0 839200 -343.53713 -343.53713 -4.3673828 -16.509049 -4.158747 7.5656481 -343.53713 0 839300 -343.53714 -343.53714 0.97702738 0.3775773 0.17720334 2.3763015 -343.53714 0 839400 -343.53714 -343.53714 1.0666754 2.0849671 0.85599148 0.25906746 -343.53714 0 839500 -343.53714 -343.53714 0.93943017 0.36353663 0.48627856 1.9684753 -343.53714 0 839600 -343.53714 -343.53714 0.23026402 0.27707542 0.29672813 0.11698851 -343.53714 0 839700 -343.53714 -343.53714 -0.0066963977 0.00027248956 7.9618123e-05 -0.020441301 -343.53714 0 839800 -343.53714 -343.53714 0.00092360409 0.0073230307 -0.0069356141 0.0023833957 -343.53714 0 839900 -343.53714 -343.53714 0.00039325324 -0.0074953288 0.0063199985 0.00235509 -343.53714 0 840000 -343.53714 -343.53714 -1.0058139e-05 0.0018853285 -0.0028972649 0.00098176192 -343.53714 0 840100 -343.53714 -343.53714 -9.5858709e-06 -4.2698423e-05 -1.5603095e-05 2.9543905e-05 -343.53714 0 840200 -343.53714 -343.53714 1.2229396e-07 -6.6001742e-07 -1.5363855e-06 2.5632848e-06 -343.53714 0 840300 -343.53714 -343.53714 3.9793088e-09 -6.5804246e-10 5.20388e-09 7.3920888e-09 -343.53714 0 840339 -343.53714 -343.53714 3.5541546e-09 2.9250881e-09 1.765709e-08 -9.9197147e-09 -343.53714 0 Loop time of 27.9407 on 1 procs for 1317 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.533608096 -343.537139652 -343.537139652 Force two-norm initial, final = 1.05339 2.55564e-11 Force max component initial, final = 0.977008 2.17165e-11 Final line search alpha, max atom move = 1 2.17165e-11 Iterations, force evaluations = 1317 2634 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.995 | 24.995 | 24.995 | 0.0 | 89.46 Neigh | 0.88836 | 0.88836 | 0.88836 | 0.0 | 3.18 Comm | 0.55582 | 0.55582 | 0.55582 | 0.0 | 1.99 Output | 0.00046825 | 0.00046825 | 0.00046825 | 0.0 | 0.00 Modify | 0.023135 | 0.023135 | 0.023135 | 0.0 | 0.08 Other | | 1.478 | | | 5.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5872 ave 5872 max 5872 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35763 ave 35763 max 35763 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35763 Ave neighs/atom = 308.302 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 : 840339 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 840339 -343.66087 -343.66087 -216.73041 265.59541 37.09162 -952.87826 -343.66087 0 840400 -343.66579 -343.66579 17.279578 -6.2103206 35.381425 22.66763 -343.66579 0 840500 -343.66599 -343.66599 -7.0639316 4.3059735 -17.177504 -8.3202647 -343.66599 0 840600 -343.666 -343.666 0.031908933 -0.98268704 2.1017838 -1.02337 -343.666 0 840700 -343.666 -343.666 1.414108 1.3955287 1.7125276 1.1342678 -343.666 0 840800 -343.66601 -343.66601 0.017317117 -0.054339752 -0.11064059 0.21693169 -343.66601 0 840900 -343.66601 -343.66601 -0.32652435 -0.45717384 -0.5302464 0.0078471975 -343.66601 0 841000 -343.66601 -343.66601 -0.075677479 0.0072860089 0.033518047 -0.26783649 -343.66601 0 841100 -343.66601 -343.66601 -0.087293294 -0.1279137 -0.40538128 0.2714151 -343.66601 0 841200 -343.66601 -343.66601 0.066566249 0.06139877 0.05057531 0.087724668 -343.66601 0 841300 -343.66601 -343.66601 0.020943654 -0.032449967 0.0019898533 0.093291077 -343.66601 0 841400 -343.66601 -343.66601 0.045369091 0.048495746 0.054541664 0.033069863 -343.66601 0 841500 -343.66601 -343.66601 -0.010401774 -0.0012953109 -0.0096523728 -0.02025764 -343.66601 0 841600 -343.66601 -343.66601 -5.0843904e-05 -9.3338206e-05 -0.0001208763 6.1682797e-05 -343.66601 0 841700 -343.66601 -343.66601 -9.6887474e-07 8.4075462e-07 -2.6054177e-06 -1.1419612e-06 -343.66601 0 841800 -343.66601 -343.66601 1.0408473e-08 -1.4542627e-07 5.4584e-08 1.2206768e-07 -343.66601 0 841855 -343.66601 -343.66601 -8.4088534e-08 -1.3817463e-07 -1.074784e-07 -6.6125821e-09 -343.66601 0 Loop time of 32.3258 on 1 procs for 1516 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.660871966 -343.66600511 -343.66600511 Force two-norm initial, final = 1.25836 2.18848e-10 Force max component initial, final = 1.17187 1.69855e-10 Final line search alpha, max atom move = 1 1.69855e-10 Iterations, force evaluations = 1516 3032 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.047 | 29.047 | 29.047 | 0.0 | 89.86 Neigh | 1.0128 | 1.0128 | 1.0128 | 0.0 | 3.13 Comm | 0.73216 | 0.73216 | 0.73216 | 0.0 | 2.26 Output | 0.00056219 | 0.00056219 | 0.00056219 | 0.0 | 0.00 Modify | 0.044066 | 0.044066 | 0.044066 | 0.0 | 0.14 Other | | 1.489 | | | 4.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5881 ave 5881 max 5881 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35759 ave 35759 max 35759 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35759 Ave neighs/atom = 308.267 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 : 841855 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 841855 -343.8084 -343.8084 -247.91527 294.81967 51.731637 -1090.2971 -343.8084 0 841900 -343.81475 -343.81475 -46.509133 -141.11029 -36.37574 37.95863 -343.81475 0 842000 -343.81519 -343.81519 -2.8121201 -6.8453499 5.3445802 -6.9355907 -343.81519 0 842100 -343.8152 -343.8152 -2.7121687 -3.735584 -2.9998585 -1.4010637 -343.8152 0 842200 -343.8152 -343.8152 2.7495026 3.2114562 2.7144026 2.3226489 -343.8152 0 842300 -343.8152 -343.8152 0.25736237 0.32280848 0.3698001 0.079478512 -343.8152 0 842400 -343.8152 -343.8152 0.46210551 0.43037034 0.58356259 0.3723836 -343.8152 0 842500 -343.8152 -343.8152 -0.14466443 -0.33055757 -0.23495425 0.13151854 -343.8152 0 842600 -343.8152 -343.8152 0.01447966 -0.56130023 0.30914203 0.29559718 -343.8152 0 842700 -343.8152 -343.8152 -0.011763426 -0.010123456 -0.010869372 -0.014297452 -343.8152 0 842800 -343.8152 -343.8152 0.00021215605 0.00062539871 -0.00011151219 0.00012258165 -343.8152 0 842900 -343.8152 -343.8152 1.1187272e-05 9.4028501e-05 -8.3679897e-05 2.3213214e-05 -343.8152 0 842973 -343.8152 -343.8152 -1.0352542e-07 -6.9997916e-07 -5.2120985e-07 9.1061275e-07 -343.8152 0 Loop time of 24.0432 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 = -343.808397294 -343.815197934 -343.815197934 Force two-norm initial, final = 1.43709 1.58217e-09 Force max component initial, final = 1.34047 1.11968e-09 Final line search alpha, max atom move = 1 1.11968e-09 Iterations, force evaluations = 1118 2236 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.534 | 21.534 | 21.534 | 0.0 | 89.56 Neigh | 0.87099 | 0.87099 | 0.87099 | 0.0 | 3.62 Comm | 0.35678 | 0.35678 | 0.35678 | 0.0 | 1.48 Output | 0.00042677 | 0.00042677 | 0.00042677 | 0.0 | 0.00 Modify | 0.0024805 | 0.0024805 | 0.0024805 | 0.0 | 0.01 Other | | 1.278 | | | 5.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5881 ave 5881 max 5881 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35786 ave 35786 max 35786 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35786 Ave neighs/atom = 308.5 Neighbor list builds = 140 Dangerous builds = 89 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 842973 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 842973 -343.97296 -343.97296 -270.25552 297.71023 79.696024 -1188.1728 -343.97296 0 843000 -343.98004 -343.98004 -49.637815 -129.41328 -31.363847 11.863685 -343.98004 0 843100 -343.9812 -343.9812 -3.8833525 -16.934151 8.5026189 -3.2185252 -343.9812 0 843200 -343.98124 -343.98124 1.4370771 -2.7876454 5.5104753 1.5884015 -343.98124 0 843300 -343.98125 -343.98125 2.0607723 -0.044596626 4.3587982 1.8681154 -343.98125 0 843400 -343.98125 -343.98125 -0.19962852 -0.85117742 -0.14867567 0.40096754 -343.98125 0 843500 -343.98125 -343.98125 0.01830205 -0.01542115 0.038721066 0.031606232 -343.98125 0 843600 -343.98125 -343.98125 0.0026697138 0.078828229 -0.039222714 -0.031596374 -343.98125 0 843700 -343.98125 -343.98125 0.00022901869 0.00028386448 0.0004368185 -3.362689e-05 -343.98125 0 843729 -343.98125 -343.98125 0.0014080394 -0.0028637367 0.011282195 -0.0041943396 -343.98125 0 Loop time of 16.5202 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 = energy tolerance Energy initial, next-to-last, final = -343.972957717 -343.981249169 -343.981249169 Force two-norm initial, final = 1.56111 1.52477e-05 Force max component initial, final = 1.46031 1.38621e-05 Final line search alpha, max atom move = 1 1.38621e-05 Iterations, force evaluations = 756 1512 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.219 | 14.219 | 14.219 | 0.0 | 86.07 Neigh | 1.1497 | 1.1497 | 1.1497 | 0.0 | 6.96 Comm | 0.18814 | 0.18814 | 0.18814 | 0.0 | 1.14 Output | 0.00033092 | 0.00033092 | 0.00033092 | 0.0 | 0.00 Modify | 0.0016091 | 0.0016091 | 0.0016091 | 0.0 | 0.01 Other | | 0.9613 | | | 5.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5881 ave 5881 max 5881 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35798 ave 35798 max 35798 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35798 Ave neighs/atom = 308.603 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 : 843729 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 843729 -344.14964 -344.14964 -292.00651 271.95446 100.31002 -1248.284 -344.14964 0 843800 -344.1587 -344.1587 19.245516 26.048424 31.000198 0.68792679 -344.1587 0 843900 -344.15904 -344.15904 5.4049166 -3.910741 5.4830122 14.642479 -344.15904 0 844000 -344.15905 -344.15905 -0.07562618 -1.6284805 -1.0931436 2.4947456 -344.15905 0 844100 -344.15905 -344.15905 -1.2668461 -1.3233537 -1.7192024 -0.75798239 -344.15905 0 844200 -344.15905 -344.15905 0.037162226 -0.058017072 0.18226781 -0.012764064 -344.15905 0 844300 -344.15905 -344.15905 0.026059684 -0.016868284 0.29780065 -0.20275331 -344.15905 0 844400 -344.15905 -344.15905 0.011642086 0.067328325 0.074020706 -0.10642277 -344.15905 0 844500 -344.15905 -344.15905 0.0008024241 0.0073921453 -0.0063179586 0.0013330856 -344.15905 0 844600 -344.15905 -344.15905 6.7225728e-05 2.8934481e-05 0.00011698569 5.5757009e-05 -344.15905 0 844664 -344.15905 -344.15905 6.5286116e-06 1.6227909e-05 8.2669681e-06 -4.9090425e-06 -344.15905 0 Loop time of 20.1792 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 = -344.149642048 -344.159049975 -344.159049975 Force two-norm initial, final = 1.63116 2.70395e-08 Force max component initial, final = 1.53363 1.99257e-08 Final line search alpha, max atom move = 1 1.99257e-08 Iterations, force evaluations = 935 1870 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.766 | 17.766 | 17.766 | 0.0 | 88.04 Neigh | 0.79473 | 0.79473 | 0.79473 | 0.0 | 3.94 Comm | 0.5684 | 0.5684 | 0.5684 | 0.0 | 2.82 Output | 0.00035477 | 0.00035477 | 0.00035477 | 0.0 | 0.00 Modify | 0.0020261 | 0.0020261 | 0.0020261 | 0.0 | 0.01 Other | | 1.048 | | | 5.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5873 ave 5873 max 5873 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35810 ave 35810 max 35810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35810 Ave neighs/atom = 308.707 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 : 844664 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 844664 -344.33178 -344.33178 -295.90789 234.70456 134.7144 -1257.1426 -344.33178 0 844700 -344.34081 -344.34081 -43.529269 -24.982128 4.4723866 -110.07807 -344.34081 0 844800 -344.34155 -344.34155 -4.1024645 12.989584 -15.138334 -10.158643 -344.34155 0 844900 -344.3416 -344.3416 -1.6314234 -0.79340817 -0.75893772 -3.3419245 -344.3416 0 845000 -344.3416 -344.3416 -1.0171663 -0.72604086 -1.0991204 -1.2263378 -344.3416 0 845100 -344.3416 -344.3416 -0.021867162 -0.0316367 0.14919682 -0.1831616 -344.3416 0 845200 -344.3416 -344.3416 -0.0010533806 0.10222375 0.032770803 -0.13815469 -344.3416 0 845300 -344.3416 -344.3416 0.030212128 0.08542097 -0.04263895 0.047854363 -344.3416 0 845400 -344.3416 -344.3416 0.03608963 0.13296743 0.062848582 -0.087547127 -344.3416 0 845500 -344.3416 -344.3416 7.0559384e-05 8.3636529e-05 -8.8935125e-06 0.00013693514 -344.3416 0 845600 -344.3416 -344.3416 -5.7660382e-07 -5.7191467e-07 -5.8822565e-07 -5.6967114e-07 -344.3416 0 845700 -344.3416 -344.3416 1.5030641e-08 1.3717916e-08 1.9140434e-08 1.2233572e-08 -344.3416 0 845800 -344.3416 -344.3416 -2.2807197e-08 -1.7667336e-08 -1.731127e-08 -3.3442985e-08 -344.3416 0 845860 -344.3416 -344.3416 -3.1977782e-09 -3.2874467e-09 -3.3724775e-09 -2.9334105e-09 -344.3416 0 Loop time of 25.2749 on 1 procs for 1196 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -344.331781392 -344.341600753 -344.341600753 Force two-norm initial, final = 1.63803 8.24593e-12 Force max component initial, final = 1.54393 4.1404e-12 Final line search alpha, max atom move = 1 4.1404e-12 Iterations, force evaluations = 1196 2392 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.869 | 22.869 | 22.869 | 0.0 | 90.48 Neigh | 0.54562 | 0.54562 | 0.54562 | 0.0 | 2.16 Comm | 0.61472 | 0.61472 | 0.61472 | 0.0 | 2.43 Output | 0.00049925 | 0.00049925 | 0.00049925 | 0.0 | 0.00 Modify | 0.0026026 | 0.0026026 | 0.0026026 | 0.0 | 0.01 Other | | 1.243 | | | 4.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5881 ave 5881 max 5881 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35850 ave 35850 max 35850 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35850 Ave neighs/atom = 309.052 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 : 845860 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 845860 -344.51071 -344.51071 -290.51147 162.80515 176.8468 -1211.1864 -344.51071 0 845900 -344.5192 -344.5192 -55.084427 -8.4757127 -110.56369 -46.213877 -344.5192 0 846000 -344.52 -344.52 -35.228195 -44.49469 -20.716412 -40.473483 -344.52 0 846100 -344.52005 -344.52005 -12.091259 -13.316221 -17.199094 -5.7584622 -344.52005 0 846200 -344.52006 -344.52006 -0.13542446 -0.70645479 -0.67343068 0.97361208 -344.52006 0 846300 -344.52006 -344.52006 -1.0508257 -0.19849412 -2.4925927 -0.46139041 -344.52006 0 846400 -344.52006 -344.52006 -0.0090724055 -0.20599199 0.01009149 0.16868328 -344.52006 0 846500 -344.52006 -344.52006 0.019996154 -0.0090965033 0.029506765 0.039578201 -344.52006 0 846600 -344.52006 -344.52006 0.0034186871 0.0028103397 0.002863179 0.0045825424 -344.52006 0 846700 -344.52006 -344.52006 2.479047e-08 -1.9348129e-08 -1.5064415e-08 1.0878395e-07 -344.52006 0 846763 -344.52006 -344.52006 -1.2417099e-07 -1.3249548e-07 -1.6314083e-07 -7.6876667e-08 -344.52006 0 Loop time of 20.6613 on 1 procs for 903 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -344.510713147 -344.520057637 -344.520057637 Force two-norm initial, final = 1.57389 2.76306e-10 Force max component initial, final = 1.48694 2.0021e-10 Final line search alpha, max atom move = 1 2.0021e-10 Iterations, force evaluations = 903 1806 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.64 | 17.64 | 17.64 | 0.0 | 85.38 Neigh | 1.938 | 1.938 | 1.938 | 0.0 | 9.38 Comm | 0.38475 | 0.38475 | 0.38475 | 0.0 | 1.86 Output | 0.0003438 | 0.0003438 | 0.0003438 | 0.0 | 0.00 Modify | 0.022301 | 0.022301 | 0.022301 | 0.0 | 0.11 Other | | 0.6759 | | | 3.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5880 ave 5880 max 5880 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35858 ave 35858 max 35858 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35858 Ave neighs/atom = 309.121 Neighbor list builds = 296 Dangerous builds = 183 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 846763 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 846763 -344.6762 -344.6762 -263.54482 76.710456 228.70395 -1096.0489 -344.6762 0 846800 -344.68344 -344.68344 -0.93492205 25.331646 -34.504873 6.3684604 -344.68344 0 846900 -344.68405 -344.68405 -0.11479333 0.7959659 -0.28890351 -0.85144238 -344.68405 0 847000 -344.68405 -344.68405 0.70348267 -1.4389193 2.1834685 1.3658988 -344.68405 0 847100 -344.68405 -344.68405 1.615411 1.4743409 2.6549906 0.71690155 -344.68405 0 847200 -344.68405 -344.68405 -0.0031495137 0.019322803 -0.079363318 0.050591974 -344.68405 0 847300 -344.68405 -344.68405 -0.00021264867 -0.00022297847 -0.00032078298 -9.4184559e-05 -344.68405 0 847387 -344.68405 -344.68405 4.728205e-05 -0.00026098544 0.00064873338 -0.00024590178 -344.68405 0 Loop time of 13.4662 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 = -344.676197213 -344.684053416 -344.684053416 Force two-norm initial, final = 1.43087 9.16068e-07 Force max component initial, final = 1.34512 7.95852e-07 Final line search alpha, max atom move = 1 7.95852e-07 Iterations, force evaluations = 624 1248 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.931 | 11.931 | 11.931 | 0.0 | 88.60 Neigh | 0.68343 | 0.68343 | 0.68343 | 0.0 | 5.08 Comm | 0.33081 | 0.33081 | 0.33081 | 0.0 | 2.46 Output | 0.00023675 | 0.00023675 | 0.00023675 | 0.0 | 0.00 Modify | 0.0013566 | 0.0013566 | 0.0013566 | 0.0 | 0.01 Other | | 0.5198 | | | 3.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5879 ave 5879 max 5879 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35898 ave 35898 max 35898 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35898 Ave neighs/atom = 309.466 Neighbor list builds = 98 Dangerous builds = 55 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 847387 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 847387 -344.81707 -344.81707 -216.36385 -24.233686 287.06142 -911.91927 -344.81707 0 847400 -344.82114 -344.82114 114.25988 213.14466 91.365793 38.2692 -344.82114 0 847500 -344.82265 -344.82265 23.4214 35.596477 3.1083424 31.559381 -344.82265 0 847600 -344.82267 -344.82267 -2.0821879 -4.4774437 -3.5892411 1.8201211 -344.82267 0 847700 -344.82268 -344.82268 1.0364306 0.78154977 0.8114638 1.5162782 -344.82268 0 847800 -344.82268 -344.82268 -0.0039418525 -0.092106901 -0.18432262 0.26460397 -344.82268 0 847900 -344.82268 -344.82268 -0.095081189 -0.10524426 -0.099578047 -0.080421264 -344.82268 0 848000 -344.82268 -344.82268 0.0044284437 0.0022864321 0.0011000373 0.0098988615 -344.82268 0 848100 -344.82268 -344.82268 -0.0004590436 -0.00046059131 -0.0004607095 -0.00045582998 -344.82268 0 848200 -344.82268 -344.82268 -4.0329877e-06 -8.0562799e-06 -4.4769872e-06 4.3430406e-07 -344.82268 0 848273 -344.82268 -344.82268 -7.3305965e-09 4.9595495e-09 9.309751e-09 -3.626109e-08 -344.82268 0 Loop time of 19.2378 on 1 procs for 886 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -344.817074787 -344.822676746 -344.822676746 Force two-norm initial, final = 1.21824 5.05802e-11 Force max component initial, final = 1.11881 4.44967e-11 Final line search alpha, max atom move = 1 4.44967e-11 Iterations, force evaluations = 886 1772 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.178 | 17.178 | 17.178 | 0.0 | 89.29 Neigh | 0.90845 | 0.90845 | 0.90845 | 0.0 | 4.72 Comm | 0.24458 | 0.24458 | 0.24458 | 0.0 | 1.27 Output | 0.00038385 | 0.00038385 | 0.00038385 | 0.0 | 0.00 Modify | 0.022182 | 0.022182 | 0.022182 | 0.0 | 0.12 Other | | 0.8841 | | | 4.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5878 ave 5878 max 5878 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35954 ave 35954 max 35954 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35954 Ave neighs/atom = 309.948 Neighbor list builds = 134 Dangerous builds = 81 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 848273 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 848273 -344.92324 -344.92324 -163.39536 -149.99333 338.06801 -678.26075 -344.92324 0 848300 -344.92616 -344.92616 -21.748951 -45.979975 -7.6728322 -11.594045 -344.92616 0 848400 -344.92643 -344.92643 -2.1944375 -4.6797959 0.86288169 -2.7663982 -344.92643 0 848500 -344.92644 -344.92644 2.6792617 1.6270873 2.9863097 3.4243882 -344.92644 0 848600 -344.92644 -344.92644 -0.16113203 0.79004241 0.20571811 -1.4791566 -344.92644 0 848700 -344.92644 -344.92644 -0.15552099 -0.067659823 -0.011893535 -0.38700962 -344.92644 0 848800 -344.92644 -344.92644 0.071955281 0.076684597 0.099419482 0.039761765 -344.92644 0 848900 -344.92644 -344.92644 -0.0096054014 -0.072091452 0.063987605 -0.020712357 -344.92644 0 849000 -344.92644 -344.92644 -0.017410252 -0.057246984 0.030778799 -0.025762571 -344.92644 0 849100 -344.92644 -344.92644 -0.00011410196 -0.00019831226 -0.00012210461 -2.1889014e-05 -344.92644 0 849200 -344.92644 -344.92644 2.031535e-06 -4.2961613e-06 -2.2135932e-06 1.260436e-05 -344.92644 0 849300 -344.92644 -344.92644 3.5382917e-07 6.5254641e-07 2.4907467e-07 1.5986642e-07 -344.92644 0 849400 -344.92644 -344.92644 1.3136301e-09 1.1041021e-08 -5.4049914e-09 -1.6951393e-09 -344.92644 0 849413 -344.92644 -344.92644 -2.9312895e-08 -1.3266926e-08 -2.3002514e-08 -5.1669246e-08 -344.92644 0 Loop time of 24.2503 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 = -344.923243131 -344.926437679 -344.926437679 Force two-norm initial, final = 0.979295 8.5437e-11 Force max component initial, final = 0.831938 6.33863e-11 Final line search alpha, max atom move = 1 6.33863e-11 Iterations, force evaluations = 1140 2280 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.004 | 22.004 | 22.004 | 0.0 | 90.74 Neigh | 0.62951 | 0.62951 | 0.62951 | 0.0 | 2.60 Comm | 0.37506 | 0.37506 | 0.37506 | 0.0 | 1.55 Output | 0.020827 | 0.020827 | 0.020827 | 0.0 | 0.09 Modify | 0.043116 | 0.043116 | 0.043116 | 0.0 | 0.18 Other | | 1.177 | | | 4.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5886 ave 5886 max 5886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 36006 ave 36006 max 36006 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 36006 Ave neighs/atom = 310.397 Neighbor list builds = 88 Dangerous builds = 52 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 849413 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 849413 -344.98821 -344.98821 -103.22413 -269.03579 379.90605 -420.54266 -344.98821 0 849500 -344.98949 -344.98949 5.5327105 16.703496 7.7254708 -7.8308356 -344.98949 0 849600 -344.98952 -344.98952 -2.7097377 -3.7970109 -4.2761251 -0.056076953 -344.98952 0 849700 -344.98952 -344.98952 0.16383542 0.61750873 0.25712493 -0.38312741 -344.98952 0 849800 -344.98952 -344.98952 0.56925333 1.2395196 1.0410805 -0.5728401 -344.98952 0 849900 -344.98952 -344.98952 0.098938796 0.13257773 0.045360344 0.11887832 -344.98952 0 850000 -344.98952 -344.98952 0.00019545738 -0.00024843167 0.004090444 -0.0032556401 -344.98952 0 850100 -344.98952 -344.98952 -0.00011658847 -0.00010809055 -4.3008775e-05 -0.00019866608 -344.98952 0 850149 -344.98952 -344.98952 -3.1237015e-06 -3.1932202e-06 -3.0942426e-06 -3.0836417e-06 -344.98952 0 Loop time of 16.1186 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 = -344.988213754 -344.989520885 -344.989520885 Force two-norm initial, final = 0.784523 6.97215e-09 Force max component initial, final = 0.515739 3.91632e-09 Final line search alpha, max atom move = 1 3.91632e-09 Iterations, force evaluations = 736 1472 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.237 | 14.237 | 14.237 | 0.0 | 88.32 Neigh | 0.79672 | 0.79672 | 0.79672 | 0.0 | 4.94 Comm | 0.42611 | 0.42611 | 0.42611 | 0.0 | 2.64 Output | 0.00026131 | 0.00026131 | 0.00026131 | 0.0 | 0.00 Modify | 0.0015655 | 0.0015655 | 0.0015655 | 0.0 | 0.01 Other | | 0.6573 | | | 4.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5886 ave 5886 max 5886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 36054 ave 36054 max 36054 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 36054 Ave neighs/atom = 310.81 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 : 850149 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 850149 -345.01133 -345.01133 -35.701909 -380.55138 416.73382 -143.28817 -345.01133 0 850200 -345.01163 -345.01163 -2.7099246 -4.2520366 -1.6904273 -2.1873098 -345.01163 0 850300 -345.01164 -345.01164 -0.5900457 -1.7348452 -0.77602206 0.7407302 -345.01164 0 850400 -345.01164 -345.01164 -2.8045053 -4.1494129 -2.1440315 -2.1200715 -345.01164 0 850500 -345.01164 -345.01164 0.02990068 -0.022274475 0.057995306 0.053981209 -345.01164 0 850600 -345.01164 -345.01164 -0.10773435 -0.16257085 -0.064622475 -0.096009734 -345.01164 0 850700 -345.01164 -345.01164 -0.0021649959 0.00053916268 -0.0017407531 -0.0052933972 -345.01164 0 850800 -345.01164 -345.01164 5.1609277e-05 0.00018359974 4.7063559e-05 -7.5835464e-05 -345.01164 0 850900 -345.01164 -345.01164 6.2152445e-07 6.0004031e-07 -2.2138692e-06 3.4784022e-06 -345.01164 0 851000 -345.01164 -345.01164 -1.638909e-09 -1.1474571e-08 2.5044751e-09 4.0533688e-09 -345.01164 0 851012 -345.01164 -345.01164 7.5866981e-09 1.6642626e-08 4.26178e-09 1.8556878e-09 -345.01164 0 Loop time of 18.0992 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 = -345.011326363 -345.011641681 -345.011641681 Force two-norm initial, final = 0.716421 2.19792e-11 Force max component initial, final = 0.511015 2.04127e-11 Final line search alpha, max atom move = 1 2.04127e-11 Iterations, force evaluations = 863 1726 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.542 | 16.542 | 16.542 | 0.0 | 91.40 Neigh | 0.29252 | 0.29252 | 0.29252 | 0.0 | 1.62 Comm | 0.44799 | 0.44799 | 0.44799 | 0.0 | 2.48 Output | 0.00036597 | 0.00036597 | 0.00036597 | 0.0 | 0.00 Modify | 0.022246 | 0.022246 | 0.022246 | 0.0 | 0.12 Other | | 0.794 | | | 4.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5886 ave 5886 max 5886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 36054 ave 36054 max 36054 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 36054 Ave neighs/atom = 310.81 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 : 851012 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 851012 -344.99759 -344.99759 9.6581304 -482.61407 426.04746 85.541004 -344.99759 0 851100 -344.99785 -344.99785 -0.44052768 -3.0770433 -3.0076019 4.7630622 -344.99785 0 851200 -344.99786 -344.99786 0.33534531 0.16036096 0.21667493 0.62900006 -344.99786 0 851300 -344.99786 -344.99786 -0.10338466 -0.12877015 -0.087133615 -0.094250217 -344.99786 0 851400 -344.99786 -344.99786 -0.0026217023 0.0068326813 -0.0069145251 -0.007783263 -344.99786 0 851500 -344.99786 -344.99786 -5.271279e-06 5.9654903e-06 3.2171946e-05 -5.3951274e-05 -344.99786 0 851600 -344.99786 -344.99786 2.887327e-06 3.1942238e-06 2.2380578e-06 3.2296993e-06 -344.99786 0 851700 -344.99786 -344.99786 -2.0500544e-08 -1.5888791e-08 -3.3429278e-08 -1.2183563e-08 -344.99786 0 851752 -344.99786 -344.99786 -1.1882357e-09 -5.6051652e-09 6.1168301e-09 -4.0763721e-09 -344.99786 0 Loop time of 15.3805 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 = -344.997591052 -344.997855787 -344.997855787 Force two-norm initial, final = 0.797339 1.16285e-11 Force max component initial, final = 0.591779 7.49811e-12 Final line search alpha, max atom move = 1 7.49811e-12 Iterations, force evaluations = 740 1480 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.275 | 14.275 | 14.275 | 0.0 | 92.81 Neigh | 0.18454 | 0.18454 | 0.18454 | 0.0 | 1.20 Comm | 0.2384 | 0.2384 | 0.2384 | 0.0 | 1.55 Output | 0.00027585 | 0.00027585 | 0.00027585 | 0.0 | 0.00 Modify | 0.0015607 | 0.0015607 | 0.0015607 | 0.0 | 0.01 Other | | 0.6804 | | | 4.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5886 ave 5886 max 5886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 36054 ave 36054 max 36054 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 36054 Ave neighs/atom = 310.81 Neighbor list builds = 22 Dangerous builds = 12 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 851752 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 851752 -344.95604 -344.95604 67.910354 -496.84586 423.32614 277.25077 -344.95604 0 851800 -344.95673 -344.95673 -0.27924892 8.9965152 -1.6987399 -8.135522 -344.95673 0 851900 -344.95675 -344.95675 0.99635139 1.3897006 2.9256012 -1.3262476 -344.95675 0 852000 -344.95675 -344.95675 -0.13598856 -0.20872679 0.042576609 -0.24181551 -344.95675 0 852100 -344.95675 -344.95675 -0.28833976 0.19806535 -0.3628557 -0.70022894 -344.95675 0 852200 -344.95675 -344.95675 0.0015334668 -0.0083193316 -0.00013313992 0.013052872 -344.95675 0 852300 -344.95675 -344.95675 2.2347373e-06 1.2208593e-06 3.2689914e-06 2.2143613e-06 -344.95675 0 852392 -344.95675 -344.95675 -2.0730626e-08 -7.0961161e-08 5.8923989e-08 -5.0154706e-08 -344.95675 0 Loop time of 13.6799 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 = -344.956044795 -344.95675235 -344.95675235 Force two-norm initial, final = 0.875699 1.79338e-10 Force max component initial, final = 0.609236 8.70505e-11 Final line search alpha, max atom move = 1 8.70505e-11 Iterations, force evaluations = 640 1280 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.149 | 12.149 | 12.149 | 0.0 | 88.81 Neigh | 0.34952 | 0.34952 | 0.34952 | 0.0 | 2.56 Comm | 0.25615 | 0.25615 | 0.25615 | 0.0 | 1.87 Output | 0.0002203 | 0.0002203 | 0.0002203 | 0.0 | 0.00 Modify | 0.03808 | 0.03808 | 0.03808 | 0.0 | 0.28 Other | | 0.8866 | | | 6.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5886 ave 5886 max 5886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 36054 ave 36054 max 36054 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 36054 Ave neighs/atom = 310.81 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 : 852392 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 852392 -344.8975 -344.8975 107.64185 -488.66848 401.74051 409.85351 -344.8975 0 852400 -344.89835 -344.89835 4.4250286 1.1718311 11.804333 0.29892225 -344.89835 0 852500 -344.8987 -344.8987 -4.9712789 -10.326358 -1.2050697 -3.3824091 -344.8987 0 852600 -344.89871 -344.89871 -0.42543761 -0.9418963 -0.33848583 0.0040692855 -344.89871 0 852700 -344.89871 -344.89871 1.7679071 2.2479474 1.8990017 1.1567721 -344.89871 0 852800 -344.89871 -344.89871 -0.30736345 -0.28114857 -0.35350222 -0.28743958 -344.89871 0 852900 -344.89871 -344.89871 0.22227676 0.31116616 0.20065262 0.15501151 -344.89871 0 853000 -344.89871 -344.89871 -0.019163461 0.056502255 0.020012151 -0.13400479 -344.89871 0 853100 -344.89871 -344.89871 0.0030629101 -0.0093472271 0.030041562 -0.011505605 -344.89871 0 853200 -344.89871 -344.89871 -0.002508441 -0.0017598944 -0.0034120488 -0.0023533797 -344.89871 0 853215 -344.89871 -344.89871 5.2824618e-05 2.5234203e-05 5.8497872e-05 7.4741778e-05 -344.89871 0 Loop time of 17.4507 on 1 procs for 823 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -344.897498139 -344.898706971 -344.898706971 Force two-norm initial, final = 0.935697 3.36836e-07 Force max component initial, final = 0.599248 9.16471e-08 Final line search alpha, max atom move = 1 9.16471e-08 Iterations, force evaluations = 823 1646 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.91 | 15.91 | 15.91 | 0.0 | 91.17 Neigh | 0.39893 | 0.39893 | 0.39893 | 0.0 | 2.29 Comm | 0.23054 | 0.23054 | 0.23054 | 0.0 | 1.32 Output | 0.00035024 | 0.00035024 | 0.00035024 | 0.0 | 0.00 Modify | 0.001719 | 0.001719 | 0.001719 | 0.0 | 0.01 Other | | 0.9091 | | | 5.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5878 ave 5878 max 5878 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 36006 ave 36006 max 36006 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 36006 Ave neighs/atom = 310.397 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 : 853215 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 853215 -344.83234 -344.83234 111.67005 -461.29827 354.14456 442.16387 -344.83234 0 853300 -344.8337 -344.8337 -19.307004 -9.6254202 -25.33156 -22.964033 -344.8337 0 853400 -344.83372 -344.83372 2.0784804 2.8579382 1.6715959 1.7059071 -344.83372 0 853500 -344.83372 -344.83372 -0.90909741 -0.42042318 -0.714152 -1.592717 -344.83372 0 853600 -344.83372 -344.83372 -0.078212777 -0.14701648 -0.025991676 -0.061630178 -344.83372 0 853700 -344.83372 -344.83372 0.040295882 0.00014767124 0.13016317 -0.0094231902 -344.83372 0 853800 -344.83372 -344.83372 -0.026837796 -0.025382862 -0.041588233 -0.013542294 -344.83372 0 853900 -344.83372 -344.83372 -0.00086723542 0.0047491722 -0.00049133702 -0.0068595415 -344.83372 0 853946 -344.83372 -344.83372 4.4729919e-06 -0.00041873683 0.0010450258 -0.00061287002 -344.83372 0 Loop time of 15.7496 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 = -344.832336329 -344.833718794 -344.833718794 Force two-norm initial, final = 0.910408 1.63601e-06 Force max component initial, final = 0.565744 1.28149e-06 Final line search alpha, max atom move = 1 1.28149e-06 Iterations, force evaluations = 731 1462 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.056 | 14.056 | 14.056 | 0.0 | 89.24 Neigh | 0.55167 | 0.55167 | 0.55167 | 0.0 | 3.50 Comm | 0.33783 | 0.33783 | 0.33783 | 0.0 | 2.15 Output | 0.00026822 | 0.00026822 | 0.00026822 | 0.0 | 0.00 Modify | 0.0015612 | 0.0015612 | 0.0015612 | 0.0 | 0.01 Other | | 0.8026 | | | 5.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5896 ave 5896 max 5896 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35966 ave 35966 max 35966 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35966 Ave neighs/atom = 310.052 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 : 853946 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 853946 -344.76942 -344.76942 106.88947 -405.04116 295.72386 429.98571 -344.76942 0 854000 -344.77067 -344.77067 -6.9172292 -11.258207 6.3774276 -15.870908 -344.77067 0 854100 -344.77071 -344.77071 -0.58761347 -1.0774724 -1.6872912 1.0019232 -344.77071 0 854200 -344.77071 -344.77071 0.26217498 0.78530937 1.4927421 -1.4915265 -344.77071 0 854300 -344.77071 -344.77071 0.11749645 0.46410599 -0.19785741 0.086240776 -344.77071 0 854400 -344.77071 -344.77071 -0.039852584 -0.041963383 -0.041428545 -0.036165823 -344.77071 0 854490 -344.77071 -344.77071 0.00067942044 0.0044904045 0.0035091613 -0.0059613045 -344.77071 0 Loop time of 11.6577 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 = -344.769423843 -344.770706858 -344.770706858 Force two-norm initial, final = 0.825229 1.34573e-05 Force max component initial, final = 0.527399 7.31074e-06 Final line search alpha, max atom move = 1 7.31074e-06 Iterations, force evaluations = 544 1088 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.515 | 10.515 | 10.515 | 0.0 | 90.20 Neigh | 0.33167 | 0.33167 | 0.33167 | 0.0 | 2.85 Comm | 0.19295 | 0.19295 | 0.19295 | 0.0 | 1.66 Output | 0.00018811 | 0.00018811 | 0.00018811 | 0.0 | 0.00 Modify | 0.0012178 | 0.0012178 | 0.0012178 | 0.0 | 0.01 Other | | 0.6169 | | | 5.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5889 ave 5889 max 5889 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35914 ave 35914 max 35914 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35914 Ave neighs/atom = 309.603 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 : 854490 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 854490 -344.71569 -344.71569 85.663651 -333.16557 225.34137 364.81515 -344.71569 0 854500 -344.71636 -344.71636 60.669348 34.757286 216.24491 -68.994149 -344.71636 0 854600 -344.71659 -344.71659 6.2423156 10.216606 7.3114569 1.198884 -344.71659 0 854700 -344.7166 -344.7166 -0.29528661 -0.30942788 0.016410578 -0.59284252 -344.7166 0 854800 -344.7166 -344.7166 -0.06463037 -0.17399838 -0.025154865 0.0052621364 -344.7166 0 854900 -344.7166 -344.7166 0.19330122 0.20914326 0.23915308 0.13160734 -344.7166 0 855000 -344.7166 -344.7166 0.10857134 0.12419053 0.14702066 0.054502832 -344.7166 0 855100 -344.7166 -344.7166 0.044983029 0.043010513 0.062760923 0.02917765 -344.7166 0 855122 -344.7166 -344.7166 -0.016787448 -0.029603452 -0.038263332 0.01750444 -344.7166 0 Loop time of 13.4858 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 = -344.715694557 -344.716600184 -344.716600184 Force two-norm initial, final = 0.679388 6.89496e-05 Force max component initial, final = 0.447488 4.69325e-05 Final line search alpha, max atom move = 1 4.69325e-05 Iterations, force evaluations = 632 1264 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.294 | 12.294 | 12.294 | 0.0 | 91.16 Neigh | 0.3722 | 0.3722 | 0.3722 | 0.0 | 2.76 Comm | 0.25968 | 0.25968 | 0.25968 | 0.0 | 1.93 Output | 0.00023794 | 0.00023794 | 0.00023794 | 0.0 | 0.00 Modify | 0.0013661 | 0.0013661 | 0.0013661 | 0.0 | 0.01 Other | | 0.5587 | | | 4.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5889 ave 5889 max 5889 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35898 ave 35898 max 35898 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35898 Ave neighs/atom = 309.466 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 : 855122 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 855122 -344.67588 -344.67588 60.052296 -235.30982 153.41019 262.05653 -344.67588 0 855200 -344.67636 -344.67636 1.3082042 12.400929 -8.1768751 -0.29944091 -344.67636 0 855300 -344.67637 -344.67637 1.418358 -1.6277761 1.4661541 4.4166958 -344.67637 0 855400 -344.67637 -344.67637 0.28876231 -0.048583812 0.13310276 0.78176798 -344.67637 0 855500 -344.67637 -344.67637 0.15304941 -0.058358325 -0.6179494 1.135456 -344.67637 0 855600 -344.67637 -344.67637 0.0050180121 -0.00093030776 0.0081122545 0.0078720897 -344.67637 0 855700 -344.67637 -344.67637 -2.8699402e-07 3.537479e-06 1.201688e-06 -5.600149e-06 -344.67637 0 855800 -344.67637 -344.67637 -1.4178803e-07 -2.0625479e-07 -1.7415236e-07 -4.4956949e-08 -344.67637 0 855845 -344.67637 -344.67637 2.2657417e-09 2.9902372e-09 -8.0585092e-09 1.1865497e-08 -344.67637 0 Loop time of 15.0983 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 = -344.675880173 -344.676372314 -344.676372314 Force two-norm initial, final = 0.481573 2.7206e-11 Force max component initial, final = 0.321471 1.45549e-11 Final line search alpha, max atom move = 1 1.45549e-11 Iterations, force evaluations = 723 1446 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.494 | 13.494 | 13.494 | 0.0 | 89.38 Neigh | 0.33589 | 0.33589 | 0.33589 | 0.0 | 2.22 Comm | 0.23887 | 0.23887 | 0.23887 | 0.0 | 1.58 Output | 0.00025129 | 0.00025129 | 0.00025129 | 0.0 | 0.00 Modify | 0.021889 | 0.021889 | 0.021889 | 0.0 | 0.14 Other | | 1.007 | | | 6.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5889 ave 5889 max 5889 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35886 ave 35886 max 35886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35886 Ave neighs/atom = 309.362 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 : 855845 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 855845 -344.65319 -344.65319 37.220991 -125.72434 88.7807 148.60661 -344.65319 0 855900 -344.65335 -344.65335 17.35664 15.546074 19.860777 16.663069 -344.65335 0 856000 -344.65335 -344.65335 -0.81641807 1.3117146 -1.7394731 -2.0214957 -344.65335 0 856100 -344.65335 -344.65335 -0.68511203 -0.67045734 -1.1919081 -0.19297067 -344.65335 0 856200 -344.65335 -344.65335 0.029352599 0.029893016 0.02978608 0.0283787 -344.65335 0 856300 -344.65335 -344.65335 0.0047111628 0.0050904766 0.0038642138 0.0051787981 -344.65335 0 856335 -344.65335 -344.65335 0.0001819194 0.00091430451 -0.00357807 0.0032095237 -344.65335 0 Loop time of 10.4318 on 1 procs for 490 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -344.653189183 -344.653351858 -344.653351858 Force two-norm initial, final = 0.268759 6.0285e-06 Force max component initial, final = 0.182312 4.38958e-06 Final line search alpha, max atom move = 1 4.38958e-06 Iterations, force evaluations = 490 980 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.4697 | 9.4697 | 9.4697 | 0.0 | 90.78 Neigh | 0.25334 | 0.25334 | 0.25334 | 0.0 | 2.43 Comm | 0.15196 | 0.15196 | 0.15196 | 0.0 | 1.46 Output | 0.00018883 | 0.00018883 | 0.00018883 | 0.0 | 0.00 Modify | 0.0010297 | 0.0010297 | 0.0010297 | 0.0 | 0.01 Other | | 0.5556 | | | 5.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5889 ave 5889 max 5889 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35850 ave 35850 max 35850 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35850 Ave neighs/atom = 309.052 Neighbor list builds = 46 Dangerous builds = 24 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 856335 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 856335 -344.64929 -344.64929 4.9724221 -24.003417 20.001652 18.919032 -344.64929 0 856400 -344.64931 -344.64931 -1.1047775 -0.97406316 -2.3734432 0.033173966 -344.64931 0 856500 -344.64931 -344.64931 0.32385237 -0.49690481 0.008089531 1.4603724 -344.64931 0 856600 -344.64931 -344.64931 0.64129216 1.3353523 2.0088739 -1.4203497 -344.64931 0 856700 -344.64931 -344.64931 -0.029179916 -0.0041673251 -0.12118164 0.037809222 -344.64931 0 856800 -344.64931 -344.64931 -7.9153499e-06 -0.00091520027 -0.00045751934 0.0013489736 -344.64931 0 856900 -344.64931 -344.64931 2.5982843e-05 2.1950918e-05 2.4120785e-05 3.1876826e-05 -344.64931 0 857000 -344.64931 -344.64931 -2.2586293e-07 -5.8642345e-07 -2.9745292e-07 2.0628757e-07 -344.64931 0 857045 -344.64931 -344.64931 2.6814573e-09 1.5080006e-07 -8.320843e-08 -5.9547258e-08 -344.64931 0 Loop time of 14.7854 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 = -344.649291221 -344.649308349 -344.649308349 Force two-norm initial, final = 0.048119 2.26923e-10 Force max component initial, final = 0.0294488 1.85014e-10 Final line search alpha, max atom move = 1 1.85014e-10 Iterations, force evaluations = 710 1420 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.635 | 13.635 | 13.635 | 0.0 | 92.22 Neigh | 0.11387 | 0.11387 | 0.11387 | 0.0 | 0.77 Comm | 0.19976 | 0.19976 | 0.19976 | 0.0 | 1.35 Output | 0.00024629 | 0.00024629 | 0.00024629 | 0.0 | 0.00 Modify | 0.0015419 | 0.0015419 | 0.0015419 | 0.0 | 0.01 Other | | 0.8352 | | | 5.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5881 ave 5881 max 5881 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35854 ave 35854 max 35854 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35854 Ave neighs/atom = 309.086 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 : 857045 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 857045 -344.6644 -344.6644 -25.190612 80.122035 -48.711463 -106.98241 -344.6644 0 857100 -344.66447 -344.66447 -1.3374165 -0.78814208 0.81203428 -4.0361416 -344.66447 0 857200 -344.66448 -344.66448 -0.60860443 -1.5528408 -0.91933044 0.64635792 -344.66448 0 857300 -344.66448 -344.66448 0.073773777 0.11535101 0.20136987 -0.095399545 -344.66448 0 857400 -344.66448 -344.66448 0.10939925 0.14790591 0.11523946 0.065052364 -344.66448 0 857500 -344.66448 -344.66448 0.0054420562 0.0064296196 0.0045539123 0.0053426366 -344.66448 0 857600 -344.66448 -344.66448 0.0049284717 0.0063215888 0.0035106985 0.0049531278 -344.66448 0 857700 -344.66448 -344.66448 0.001726265 0.0027862313 0.000621042 0.0017715217 -344.66448 0 857800 -344.66448 -344.66448 5.6112774e-06 9.1075013e-06 2.1440224e-06 5.5823084e-06 -344.66448 0 857873 -344.66448 -344.66448 -3.9943786e-09 5.6173057e-09 -1.2310328e-08 -5.2901132e-09 -344.66448 0 Loop time of 17.3617 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 = -344.664400968 -344.664476729 -344.664476729 Force two-norm initial, final = 0.178717 3.04998e-11 Force max component initial, final = 0.131253 1.51031e-11 Final line search alpha, max atom move = 1 1.51031e-11 Iterations, force evaluations = 828 1656 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.786 | 15.786 | 15.786 | 0.0 | 90.93 Neigh | 0.18717 | 0.18717 | 0.18717 | 0.0 | 1.08 Comm | 0.26085 | 0.26085 | 0.26085 | 0.0 | 1.50 Output | 0.00028276 | 0.00028276 | 0.00028276 | 0.0 | 0.00 Modify | 0.0017941 | 0.0017941 | 0.0017941 | 0.0 | 0.01 Other | | 1.125 | | | 6.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5881 ave 5881 max 5881 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35858 ave 35858 max 35858 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35858 Ave neighs/atom = 309.121 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 : 857873 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 857873 -344.6975 -344.6975 -49.001292 189.27991 -116.71863 -219.56516 -344.6975 0 857900 -344.6978 -344.6978 -1.5914647 -2.1507912 -4.5618442 1.9382415 -344.6978 0 858000 -344.69783 -344.69783 -0.66975175 -0.85776178 -2.223121 1.0716275 -344.69783 0 858100 -344.69783 -344.69783 0.99943764 -0.1551338 -0.14011645 3.2935632 -344.69783 0 858200 -344.69783 -344.69783 -0.087989063 0.076728656 0.024222008 -0.36491785 -344.69783 0 858300 -344.69783 -344.69783 -0.044485437 -0.10306992 -0.027687989 -0.0026983988 -344.69783 0 858400 -344.69783 -344.69783 -0.0070580055 -0.032375973 -0.04183318 0.053035136 -344.69783 0 858500 -344.69783 -344.69783 0.011615502 0.00055403769 -0.014097482 0.04838995 -344.69783 0 858600 -344.69783 -344.69783 -0.00042219269 0.027425647 -0.0023195648 -0.02637266 -344.69783 0 858700 -344.69783 -344.69783 -0.0012472419 -0.0020496321 -0.00034739042 -0.0013447031 -344.69783 0 858800 -344.69783 -344.69783 -6.2147998e-06 2.7519866e-06 -1.7072363e-05 -4.3240232e-06 -344.69783 0 858900 -344.69783 -344.69783 1.0142756e-07 1.3005637e-11 2.0303999e-07 1.0122968e-07 -344.69783 0 858919 -344.69783 -344.69783 -3.9258775e-08 9.4820209e-09 8.4361208e-08 -2.1161955e-07 -344.69783 0 Loop time of 21.9127 on 1 procs for 1046 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -344.697496278 -344.697830898 -344.697830898 Force two-norm initial, final = 0.391685 2.80481e-10 Force max component initial, final = 0.269369 2.59634e-10 Final line search alpha, max atom move = 1 2.59634e-10 Iterations, force evaluations = 1046 2092 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.084 | 20.084 | 20.084 | 0.0 | 91.65 Neigh | 0.27052 | 0.27052 | 0.27052 | 0.0 | 1.23 Comm | 0.34814 | 0.34814 | 0.34814 | 0.0 | 1.59 Output | 0.00044727 | 0.00044727 | 0.00044727 | 0.0 | 0.00 Modify | 0.038929 | 0.038929 | 0.038929 | 0.0 | 0.18 Other | | 1.171 | | | 5.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5880 ave 5880 max 5880 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35878 ave 35878 max 35878 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35878 Ave neighs/atom = 309.293 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 : 858919 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 858919 -344.74616 -344.74616 -81.132239 280.73035 -193.51416 -330.61291 -344.74616 0 859000 -344.74688 -344.74688 2.3781825 15.94256 -0.082605364 -8.7254069 -344.74688 0 859100 -344.74689 -344.74689 0.00058694696 1.7593175 0.71581903 -2.4733757 -344.74689 0 859200 -344.74689 -344.74689 -0.072260141 -0.39844268 -0.39055401 0.57221627 -344.74689 0 859300 -344.74689 -344.74689 -0.14837707 -0.017570459 0.0092507822 -0.43681154 -344.74689 0 859400 -344.74689 -344.74689 -0.0033036599 -0.039606455 -0.0022441322 0.031939608 -344.74689 0 859500 -344.74689 -344.74689 -0.00010421067 -0.00016138056 -6.8094011e-05 -8.3157452e-05 -344.74689 0 859548 -344.74689 -344.74689 -1.204684e-05 -8.3648979e-06 1.0463317e-06 -2.8821954e-05 -344.74689 0 Loop time of 13.6529 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 = -344.746160465 -344.746891503 -344.746891503 Force two-norm initial, final = 0.594268 6.42466e-08 Force max component initial, final = 0.405583 3.53599e-08 Final line search alpha, max atom move = 1 3.53599e-08 Iterations, force evaluations = 629 1258 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.284 | 12.284 | 12.284 | 0.0 | 89.98 Neigh | 0.63141 | 0.63141 | 0.63141 | 0.0 | 4.62 Comm | 0.20516 | 0.20516 | 0.20516 | 0.0 | 1.50 Output | 0.00021696 | 0.00021696 | 0.00021696 | 0.0 | 0.00 Modify | 0.0013299 | 0.0013299 | 0.0013299 | 0.0 | 0.01 Other | | 0.5304 | | | 3.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5879 ave 5879 max 5879 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35878 ave 35878 max 35878 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35878 Ave neighs/atom = 309.293 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 : 859548 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 859548 -344.80631 -344.80631 -88.767634 386.1102 -252.2255 -400.1876 -344.80631 0 859600 -344.80738 -344.80738 16.642622 80.59291 -41.625196 10.960153 -344.80738 0 859700 -344.80742 -344.80742 -0.04573759 -1.0995945 -0.3727545 1.3351362 -344.80742 0 859800 -344.80742 -344.80742 0.36676474 0.31452157 0.63201117 0.15376149 -344.80742 0 859900 -344.80742 -344.80742 0.012652182 0.037826431 0.031702965 -0.03157285 -344.80742 0 860000 -344.80742 -344.80742 -0.30273743 -0.055476366 -0.10805218 -0.74468375 -344.80742 0 860100 -344.80742 -344.80742 -0.16587681 0.0066574947 0.0041057576 -0.50839367 -344.80742 0 860200 -344.80742 -344.80742 -0.059313305 0.027215255 0.01227953 -0.2174347 -344.80742 0 860300 -344.80742 -344.80742 0.0064091719 0.0018297903 0.0086375973 0.0087601281 -344.80742 0 860400 -344.80742 -344.80742 1.3156835e-05 0.011628787 0.00053640248 -0.012125719 -344.80742 0 860500 -344.80742 -344.80742 0.00095383832 0.00027828271 0.0060879908 -0.0035047586 -344.80742 0 860600 -344.80742 -344.80742 -0.00047768356 0.004339415 -0.0010093325 -0.0047631331 -344.80742 0 860700 -344.80742 -344.80742 -6.4065326e-05 -4.5314177e-05 -3.3104452e-05 -0.00011377735 -344.80742 0 860800 -344.80742 -344.80742 1.7817146e-08 7.2509763e-08 -4.1731905e-09 -1.4885133e-08 -344.80742 0 860881 -344.80742 -344.80742 -1.2062407e-08 -7.2279279e-09 -8.650593e-09 -2.03087e-08 -344.80742 0 Loop time of 27.7766 on 1 procs for 1333 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -344.806312463 -344.807424092 -344.807424092 Force two-norm initial, final = 0.762476 3.54533e-11 Force max component initial, final = 0.490891 2.49157e-11 Final line search alpha, max atom move = 1 2.49157e-11 Iterations, force evaluations = 1333 2666 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.514 | 25.514 | 25.514 | 0.0 | 91.85 Neigh | 0.53363 | 0.53363 | 0.53363 | 0.0 | 1.92 Comm | 0.49097 | 0.49097 | 0.49097 | 0.0 | 1.77 Output | 0.00048995 | 0.00048995 | 0.00048995 | 0.0 | 0.00 Modify | 0.0028675 | 0.0028675 | 0.0028675 | 0.0 | 0.01 Other | | 1.235 | | | 4.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5878 ave 5878 max 5878 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35870 ave 35870 max 35870 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35870 Ave neighs/atom = 309.224 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 : 860881 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 860881 -344.87228 -344.87228 -108.45677 427.91706 -323.18554 -430.10182 -344.87228 0 860900 -344.87341 -344.87341 8.3443105 16.703868 -107.29435 115.62341 -344.87341 0 861000 -344.87361 -344.87361 -1.0494622 -0.14425109 -0.57586903 -2.4282664 -344.87361 0 861100 -344.87361 -344.87361 -0.83850496 -0.33438571 -1.0774204 -1.1037088 -344.87361 0 861200 -344.87361 -344.87361 -0.34686027 -0.65229666 -0.10395046 -0.28433369 -344.87361 0 861300 -344.87361 -344.87361 0.1545226 0.14751812 0.20298529 0.1130644 -344.87361 0 861400 -344.87361 -344.87361 0.058787882 -0.027659129 0.049919514 0.15410326 -344.87361 0 861500 -344.87361 -344.87361 -0.033169932 -0.034352353 -0.050703538 -0.014453904 -344.87361 0 861600 -344.87361 -344.87361 0.00033706511 0.00078003627 0.00049125008 -0.00026009103 -344.87361 0 861700 -344.87361 -344.87361 1.3660082e-07 7.1823686e-07 4.6211273e-08 -3.5464567e-07 -344.87361 0 861800 -344.87361 -344.87361 2.9434573e-08 5.1530153e-08 7.0018471e-09 2.977172e-08 -344.87361 0 861900 -344.87361 -344.87361 -5.340068e-09 -3.7744342e-09 -3.890381e-09 -8.3553888e-09 -344.87361 0 861905 -344.87361 -344.87361 8.9142718e-10 -7.0039914e-10 -6.9780339e-10 4.0724841e-09 -344.87361 0 Loop time of 21.4887 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 = -344.872277923 -344.87361492 -344.87361492 Force two-norm initial, final = 0.857474 6.21306e-12 Force max component initial, final = 0.527566 4.99581e-12 Final line search alpha, max atom move = 1 4.99581e-12 Iterations, force evaluations = 1024 2048 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.294 | 19.294 | 19.294 | 0.0 | 89.78 Neigh | 0.51929 | 0.51929 | 0.51929 | 0.0 | 2.42 Comm | 0.2957 | 0.2957 | 0.2957 | 0.0 | 1.38 Output | 0.00041437 | 0.00041437 | 0.00041437 | 0.0 | 0.00 Modify | 0.042969 | 0.042969 | 0.042969 | 0.0 | 0.20 Other | | 1.337 | | | 6.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5886 ave 5886 max 5886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35878 ave 35878 max 35878 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35878 Ave neighs/atom = 309.293 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 : 861905 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 861905 -344.93575 -344.93575 -94.736436 479.85866 -359.05897 -405.00901 -344.93575 0 862000 -344.937 -344.937 -7.0924247 4.3604259 -25.335336 -0.30236394 -344.937 0 862100 -344.93701 -344.93701 1.1460994 1.0693865 3.0851517 -0.71623999 -344.93701 0 862200 -344.93701 -344.93701 0.28312042 -0.13201523 0.45462686 0.52674965 -344.93701 0 862300 -344.93701 -344.93701 0.011067718 -0.24417908 0.22520507 0.052177163 -344.93701 0 862366 -344.93701 -344.93701 -0.00045337907 -0.00011802536 -0.00021677613 -0.0010253357 -344.93701 0 Loop time of 10.0114 on 1 procs for 461 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -344.93575457 -344.937014409 -344.937014409 Force two-norm initial, final = 0.899507 4.18521e-06 Force max component initial, final = 0.588534 1.25767e-06 Final line search alpha, max atom move = 1 1.25767e-06 Iterations, force evaluations = 461 922 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.963 | 8.963 | 8.963 | 0.0 | 89.53 Neigh | 0.37595 | 0.37595 | 0.37595 | 0.0 | 3.76 Comm | 0.26596 | 0.26596 | 0.26596 | 0.0 | 2.66 Output | 0.00015402 | 0.00015402 | 0.00015402 | 0.0 | 0.00 Modify | 0.021326 | 0.021326 | 0.021326 | 0.0 | 0.21 Other | | 0.3851 | | | 3.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5878 ave 5878 max 5878 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35874 ave 35874 max 35874 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35874 Ave neighs/atom = 309.259 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 : 862366 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 862366 -344.98669 -344.98669 -81.786149 485.27989 -401.21749 -329.42084 -344.98669 0 862400 -344.98754 -344.98754 -0.6871497 -14.083558 3.1635298 8.8585796 -344.98754 0 862500 -344.9876 -344.9876 -2.8780693 2.0328431 -1.7219441 -8.9451069 -344.9876 0 862600 -344.9876 -344.9876 0.49260109 0.69703883 0.3606469 0.42011753 -344.9876 0 862700 -344.9876 -344.9876 0.0070867383 0.080952238 0.21779999 -0.27749201 -344.9876 0 862800 -344.9876 -344.9876 -0.00690069 0.01281971 0.013293058 -0.046814838 -344.9876 0 862900 -344.9876 -344.9876 -0.0005458711 -0.0072087078 -0.0071510935 0.012722188 -344.9876 0 863000 -344.9876 -344.9876 9.0310735e-05 0.001750805 0.0017915484 -0.0032714212 -344.9876 0 863100 -344.9876 -344.9876 7.0860928e-06 0.00088126258 0.0007074587 -0.001567463 -344.9876 0 863200 -344.9876 -344.9876 1.9787175e-09 -1.8252215e-08 1.4048214e-07 -1.1629377e-07 -344.9876 0 863240 -344.9876 -344.9876 -1.2210534e-09 -2.8249922e-09 -2.3272795e-09 1.4891115e-09 -344.9876 0 Loop time of 18.8018 on 1 procs for 874 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -344.986691588 -344.987603872 -344.987603872 Force two-norm initial, final = 0.879743 9.30021e-12 Force max component initial, final = 0.595124 3.4629e-12 Final line search alpha, max atom move = 1 3.4629e-12 Iterations, force evaluations = 874 1748 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.602 | 16.602 | 16.602 | 0.0 | 88.30 Neigh | 0.79586 | 0.79586 | 0.79586 | 0.0 | 4.23 Comm | 0.39309 | 0.39309 | 0.39309 | 0.0 | 2.09 Output | 0.0003314 | 0.0003314 | 0.0003314 | 0.0 | 0.00 Modify | 0.022209 | 0.022209 | 0.022209 | 0.0 | 0.12 Other | | 0.988 | | | 5.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5878 ave 5878 max 5878 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35878 ave 35878 max 35878 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35878 Ave neighs/atom = 309.293 Neighbor list builds = 118 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 : 863240 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 863240 -345.01439 -345.01439 -41.336733 476.0962 -422.1976 -177.9088 -345.01439 0 863300 -345.0148 -345.0148 1.1845607 5.1507678 4.657596 -6.2546818 -345.0148 0 863400 -345.01481 -345.01481 0.4124115 0.23237553 -0.64463014 1.6494891 -345.01481 0 863500 -345.01481 -345.01481 -1.8678427 -3.8646797 -1.6564714 -0.082376993 -345.01481 0 863600 -345.01481 -345.01481 0.19576082 0.38897315 0.17584541 0.022463918 -345.01481 0 863700 -345.01481 -345.01481 0.061617824 -0.0065428672 -0.040663463 0.2320598 -345.01481 0 863800 -345.01481 -345.01481 0.096384583 0.1791261 0.13306652 -0.023038869 -345.01481 0 863900 -345.01481 -345.01481 0.056209536 -0.043798134 -0.026986743 0.23941349 -345.01481 0 864000 -345.01481 -345.01481 0.046313139 0.015006494 0.094265238 0.029667686 -345.01481 0 864100 -345.01481 -345.01481 0.00035613812 -0.0030929218 0.0082259509 -0.0040646147 -345.01481 0 864200 -345.01481 -345.01481 -0.0067325731 -0.0093387844 -0.0047611753 -0.0060977595 -345.01481 0 864300 -345.01481 -345.01481 -0.00013952899 -0.00087554142 0.00081290864 -0.0003559542 -345.01481 0 864382 -345.01481 -345.01481 -2.0484905e-06 -0.00017804438 0.0001474971 2.4401807e-05 -345.01481 0 Loop time of 24.0946 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 = -345.014391901 -345.014811071 -345.014811071 Force two-norm initial, final = 0.81306 2.94031e-07 Force max component initial, final = 0.583814 2.1824e-07 Final line search alpha, max atom move = 1 2.1824e-07 Iterations, force evaluations = 1142 2284 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.811 | 21.811 | 21.811 | 0.0 | 90.52 Neigh | 0.51885 | 0.51885 | 0.51885 | 0.0 | 2.15 Comm | 0.54155 | 0.54155 | 0.54155 | 0.0 | 2.25 Output | 0.00042009 | 0.00042009 | 0.00042009 | 0.0 | 0.00 Modify | 0.039049 | 0.039049 | 0.039049 | 0.0 | 0.16 Other | | 1.184 | | | 4.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5878 ave 5878 max 5878 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35878 ave 35878 max 35878 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35878 Ave neighs/atom = 309.293 Neighbor list builds = 86 Dangerous builds = 48 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 864382 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 864382 -345.00879 -345.00879 12.530378 423.91385 -424.45105 38.128326 -345.00879 0 864400 -345.00899 -345.00899 -6.8403097 -2.2016484 -3.5588921 -14.760389 -345.00899 0 864500 -345.009 -345.009 -4.300687 -1.2417142 -4.226375 -7.4339717 -345.009 0 864600 -345.009 -345.009 1.8229752 1.9913212 1.904291 1.5733134 -345.009 0 864700 -345.009 -345.009 -0.12495527 0.18398857 -0.36815675 -0.19069763 -345.009 0 864800 -345.009 -345.009 0.10692418 0.049736235 0.27366085 -0.002624532 -345.009 0 864900 -345.009 -345.009 0.012420376 -0.11271057 0.15462723 -0.0046555286 -345.009 0 865000 -345.009 -345.009 0.0027900794 -0.023908005 -0.008869176 0.041147419 -345.009 0 865033 -345.009 -345.009 -0.0018937069 0.0010004818 -0.034289116 0.027607513 -345.009 0 Loop time of 13.7121 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 = -345.00879407 -345.008998085 -345.008998085 Force two-norm initial, final = 0.737633 7.10753e-05 Force max component initial, final = 0.520462 4.20591e-05 Final line search alpha, max atom move = 1 4.20591e-05 Iterations, force evaluations = 651 1302 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.352 | 12.352 | 12.352 | 0.0 | 90.08 Neigh | 0.34443 | 0.34443 | 0.34443 | 0.0 | 2.51 Comm | 0.30037 | 0.30037 | 0.30037 | 0.0 | 2.19 Output | 0.00025988 | 0.00025988 | 0.00025988 | 0.0 | 0.00 Modify | 0.001368 | 0.001368 | 0.001368 | 0.0 | 0.01 Other | | 0.7134 | | | 5.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5878 ave 5878 max 5878 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35878 ave 35878 max 35878 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35878 Ave neighs/atom = 309.293 Neighbor list builds = 44 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 : 865033 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 865033 -344.96253 -344.96253 76.451993 331.83486 -406.92472 304.44584 -344.96253 0 865100 -344.96327 -344.96327 20.615081 23.310725 26.643659 11.890858 -344.96327 0 865200 -344.96329 -344.96329 -0.13184214 0.97798333 -1.5610497 0.18753999 -344.96329 0 865300 -344.96329 -344.96329 0.24117244 0.12264392 0.12235314 0.47852025 -344.96329 0 865400 -344.96329 -344.96329 -0.02315366 -0.15043932 0.13906265 -0.058084308 -344.96329 0 865500 -344.96329 -344.96329 -0.0054828744 -0.01317456 -0.0019339412 -0.0013401221 -344.96329 0 865600 -344.96329 -344.96329 3.1549938e-06 5.4617661e-05 -5.0509351e-05 5.3566711e-06 -344.96329 0 865700 -344.96329 -344.96329 8.3803613e-06 7.3697086e-06 9.699569e-06 8.0718063e-06 -344.96329 0 865787 -344.96329 -344.96329 -4.1139412e-08 9.8201545e-10 -1.2124232e-08 -1.1227602e-07 -344.96329 0 Loop time of 15.8558 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 = -344.962529199 -344.963291329 -344.963291329 Force two-norm initial, final = 0.75308 1.91508e-10 Force max component initial, final = 0.498977 1.37665e-10 Final line search alpha, max atom move = 1 1.37665e-10 Iterations, force evaluations = 754 1508 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.433 | 14.433 | 14.433 | 0.0 | 91.02 Neigh | 0.34973 | 0.34973 | 0.34973 | 0.0 | 2.21 Comm | 0.23389 | 0.23389 | 0.23389 | 0.0 | 1.48 Output | 0.00026107 | 0.00026107 | 0.00026107 | 0.0 | 0.00 Modify | 0.021943 | 0.021943 | 0.021943 | 0.0 | 0.14 Other | | 0.8174 | | | 5.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5878 ave 5878 max 5878 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35874 ave 35874 max 35874 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35874 Ave neighs/atom = 309.259 Neighbor list builds = 53 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 : 865787 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 865787 -344.87351 -344.87351 136.37344 204.46043 -381.95362 586.6135 -344.87351 0 865800 -344.87543 -344.87543 41.179975 140.93937 -6.6631 -10.736349 -344.87543 0 865900 -344.87583 -344.87583 -6.360292 6.7259702 -15.005214 -10.801633 -344.87583 0 866000 -344.87584 -344.87584 -2.3791484 -1.3205732 -5.2539781 -0.56289397 -344.87584 0 866100 -344.87584 -344.87584 0.39397289 -0.8002026 0.26277251 1.7193488 -344.87584 0 866200 -344.87584 -344.87584 0.025039775 0.00033071534 0.036323995 0.038464614 -344.87584 0 866240 -344.87584 -344.87584 -0.0092511075 -0.012418305 -0.012947167 -0.0023878511 -344.87584 0 Loop time of 9.83248 on 1 procs for 453 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -344.873508963 -344.875838606 -344.875838606 Force two-norm initial, final = 0.92039 3.60862e-05 Force max component initial, final = 0.719367 1.58832e-05 Final line search alpha, max atom move = 1 1.58832e-05 Iterations, force evaluations = 453 906 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.5583 | 8.5583 | 8.5583 | 0.0 | 87.04 Neigh | 0.48932 | 0.48932 | 0.48932 | 0.0 | 4.98 Comm | 0.27005 | 0.27005 | 0.27005 | 0.0 | 2.75 Output | 0.00019312 | 0.00019312 | 0.00019312 | 0.0 | 0.00 Modify | 0.00099444 | 0.00099444 | 0.00099444 | 0.0 | 0.01 Other | | 0.5137 | | | 5.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5880 ave 5880 max 5880 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35882 ave 35882 max 35882 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35882 Ave neighs/atom = 309.328 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 : 866240 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 866240 -344.74569 -344.74569 198.25716 67.502251 -335.03393 862.30317 -344.74569 0 866300 -344.75035 -344.75035 -5.3967891 -4.3769296 16.88209 -28.695528 -344.75035 0 866400 -344.75046 -344.75046 0.26743346 0.50234995 0.62255264 -0.3226022 -344.75046 0 866500 -344.75046 -344.75046 -1.3208731 -1.9991621 -1.6780911 -0.28536619 -344.75046 0 866600 -344.75046 -344.75046 -0.65509076 -0.41067028 -0.84248073 -0.71212126 -344.75046 0 866700 -344.75046 -344.75046 -0.74826146 0.27484963 -0.28957118 -2.2300628 -344.75046 0 866800 -344.75046 -344.75046 -0.028565145 -0.18578817 0.07198313 0.028109604 -344.75046 0 866900 -344.75046 -344.75046 -0.00016853287 -0.00059387872 -0.00060499568 0.0006932758 -344.75046 0 866901 -344.75046 -344.75046 -0.00019310636 -0.0045424738 0.0068856715 -0.0029225167 -344.75046 0 Loop time of 14.2941 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 = -344.745692441 -344.750460951 -344.750460951 Force two-norm initial, final = 1.18087 1.09592e-05 Force max component initial, final = 1.05759 8.44833e-06 Final line search alpha, max atom move = 1 8.44833e-06 Iterations, force evaluations = 661 1322 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.738 | 12.738 | 12.738 | 0.0 | 89.11 Neigh | 0.5873 | 0.5873 | 0.5873 | 0.0 | 4.11 Comm | 0.21073 | 0.21073 | 0.21073 | 0.0 | 1.47 Output | 0.00024629 | 0.00024629 | 0.00024629 | 0.0 | 0.00 Modify | 0.042197 | 0.042197 | 0.042197 | 0.0 | 0.30 Other | | 0.7156 | | | 5.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5881 ave 5881 max 5881 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35874 ave 35874 max 35874 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35874 Ave neighs/atom = 309.259 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 : 866901 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 866901 -344.5882 -344.5882 264.65741 -46.974994 -276.12052 1117.0677 -344.5882 0 867000 -344.59557 -344.59557 0.5316734 -0.15681295 -8.5146874 10.266521 -344.59557 0 867100 -344.59562 -344.59562 2.9957097 8.9838298 3.0531635 -3.0498643 -344.59562 0 867200 -344.59562 -344.59562 -0.59019131 0.43620256 -1.2652782 -0.94149827 -344.59562 0 867300 -344.59562 -344.59562 0.14733693 0.18380933 -0.13910423 0.3973057 -344.59562 0 867400 -344.59562 -344.59562 -0.0049911406 0.058410142 -0.030953699 -0.042429865 -344.59562 0 867500 -344.59562 -344.59562 0.0068000564 0.0079862974 0.0090314904 0.0033823814 -344.59562 0 867600 -344.59562 -344.59562 -0.00010111649 -0.00019445428 0.00068636767 -0.00079526287 -344.59562 0 867700 -344.59562 -344.59562 -1.0801306e-07 3.2256436e-08 -1.4174275e-08 -3.4212133e-07 -344.59562 0 867724 -344.59562 -344.59562 -5.0912721e-08 -3.0335632e-08 -5.3419124e-08 -6.8983406e-08 -344.59562 0 Loop time of 17.8269 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 = -344.588196202 -344.595623564 -344.595623564 Force two-norm initial, final = 1.46805 1.32142e-10 Force max component initial, final = 1.37033 8.46053e-11 Final line search alpha, max atom move = 1 8.46053e-11 Iterations, force evaluations = 823 1646 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.841 | 15.841 | 15.841 | 0.0 | 88.86 Neigh | 0.64621 | 0.64621 | 0.64621 | 0.0 | 3.62 Comm | 0.52823 | 0.52823 | 0.52823 | 0.0 | 2.96 Output | 0.00033855 | 0.00033855 | 0.00033855 | 0.0 | 0.00 Modify | 0.018032 | 0.018032 | 0.018032 | 0.0 | 0.10 Other | | 0.7926 | | | 4.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5890 ave 5890 max 5890 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35886 ave 35886 max 35886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35886 Ave neighs/atom = 309.362 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 : 867724 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 867724 -344.4123 -344.4123 310.0877 -142.8213 -216.23683 1289.3212 -344.4123 0 867800 -344.42152 -344.42152 21.289996 8.9397528 74.726743 -19.796509 -344.42152 0 867900 -344.4218 -344.4218 -1.5715042 -11.289013 0.1017699 6.4727302 -344.4218 0 868000 -344.42181 -344.42181 -4.1441482 -2.7060982 -5.4191301 -4.3072164 -344.42181 0 868100 -344.42181 -344.42181 0.29978892 -0.42110054 0.12918678 1.1912805 -344.42181 0 868200 -344.42181 -344.42181 0.021584174 0.014359306 0.031127024 0.019266191 -344.42181 0 868300 -344.42181 -344.42181 0.00082072365 0.0088318737 -0.0097995504 0.0034298477 -344.42181 0 868326 -344.42181 -344.42181 0.00053394084 -0.0020537431 7.1057156e-05 0.0035845084 -344.42181 0 Loop time of 13.2442 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 = -344.412296168 -344.421807834 -344.421807834 Force two-norm initial, final = 1.6767 5.61456e-06 Force max component initial, final = 1.58207 4.39748e-06 Final line search alpha, max atom move = 1 4.39748e-06 Iterations, force evaluations = 602 1204 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.225 | 11.225 | 11.225 | 0.0 | 84.75 Neigh | 0.92008 | 0.92008 | 0.92008 | 0.0 | 6.95 Comm | 0.40185 | 0.40185 | 0.40185 | 0.0 | 3.03 Output | 0.00022459 | 0.00022459 | 0.00022459 | 0.0 | 0.00 Modify | 0.0012667 | 0.0012667 | 0.0012667 | 0.0 | 0.01 Other | | 0.6962 | | | 5.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5890 ave 5890 max 5890 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35834 ave 35834 max 35834 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35834 Ave neighs/atom = 308.914 Neighbor list builds = 132 Dangerous builds = 81 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 868326 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 868326 -344.22915 -344.22915 326.75568 -228.53242 -167.43883 1376.2383 -344.22915 0 868400 -344.23945 -344.23945 -90.162053 -53.548585 -157.28961 -59.647966 -344.23945 0 868500 -344.23967 -344.23967 0.60751976 2.4508458 0.1425792 -0.77086569 -344.23967 0 868600 -344.23967 -344.23967 -0.77774641 -0.7244884 -1.359156 -0.24959479 -344.23967 0 868700 -344.23967 -344.23967 -0.05700399 -0.10188432 -0.13051723 0.061389583 -344.23967 0 868800 -344.23967 -344.23967 -0.022866876 -0.001404843 -0.053765625 -0.013430159 -344.23967 0 868865 -344.23967 -344.23967 0.010598529 -0.0073195504 0.028334748 0.010780388 -344.23967 0 Loop time of 11.8583 on 1 procs for 539 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -344.229148039 -344.239671274 -344.239671274 Force two-norm initial, final = 1.7908 3.94831e-05 Force max component initial, final = 1.68929 3.47925e-05 Final line search alpha, max atom move = 1 3.47925e-05 Iterations, force evaluations = 539 1078 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.246 | 10.246 | 10.246 | 0.0 | 86.41 Neigh | 0.83407 | 0.83407 | 0.83407 | 0.0 | 7.03 Comm | 0.14051 | 0.14051 | 0.14051 | 0.0 | 1.18 Output | 0.00020218 | 0.00020218 | 0.00020218 | 0.0 | 0.00 Modify | 0.0011921 | 0.0011921 | 0.0011921 | 0.0 | 0.01 Other | | 0.6358 | | | 5.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5890 ave 5890 max 5890 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35787 ave 35787 max 35787 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35787 Ave neighs/atom = 308.509 Neighbor list builds = 124 Dangerous builds = 79 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 868865 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 868865 -344.04822 -344.04822 324.39339 -286.67991 -125.87954 1385.7396 -344.04822 0 868900 -344.05796 -344.05796 11.964702 29.223125 21.277124 -14.606143 -344.05796 0 869000 -344.05863 -344.05863 2.5195025 12.14986 -11.60564 7.0142874 -344.05863 0 869100 -344.05865 -344.05865 -3.1422687 -2.6319734 -4.5656641 -2.2291686 -344.05865 0 869200 -344.05865 -344.05865 0.51200981 0.70890467 1.9090003 -1.0818756 -344.05865 0 869300 -344.05865 -344.05865 -0.053531019 -0.082722723 -0.10799542 0.030125088 -344.05865 0 869400 -344.05865 -344.05865 0.23272502 0.047968879 0.34386152 0.30634467 -344.05865 0 869455 -344.05865 -344.05865 -0.010203823 -0.017980948 0.0041045066 -0.016735028 -344.05865 0 Loop time of 12.9557 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 = -344.048219868 -344.058654232 -344.058654232 Force two-norm initial, final = 1.80976 4.94338e-05 Force max component initial, final = 1.70158 2.20922e-05 Final line search alpha, max atom move = 1 2.20922e-05 Iterations, force evaluations = 590 1180 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.311 | 11.311 | 11.311 | 0.0 | 87.31 Neigh | 0.77735 | 0.77735 | 0.77735 | 0.0 | 6.00 Comm | 0.20022 | 0.20022 | 0.20022 | 0.0 | 1.55 Output | 0.00021291 | 0.00021291 | 0.00021291 | 0.0 | 0.00 Modify | 0.0012903 | 0.0012903 | 0.0012903 | 0.0 | 0.01 Other | | 0.6652 | | | 5.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5890 ave 5890 max 5890 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35767 ave 35767 max 35767 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35767 Ave neighs/atom = 308.336 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 : 869455 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 869455 -344.03851 -344.03851 32.213842 -0.46190914 -51.576437 148.67987 -344.03851 0 869500 -344.03864 -344.03864 -0.073165044 1.3392223 1.3922934 -2.9510108 -344.03864 0 869600 -344.03864 -344.03864 0.021115118 -0.016001136 -0.085906783 0.16525327 -344.03864 0 869700 -344.03864 -344.03864 -0.036382337 -0.05178962 -0.10703389 0.049676503 -344.03864 0 869800 -344.03864 -344.03864 -0.02578291 -0.10675507 -0.041846118 0.071252453 -344.03864 0 869900 -344.03864 -344.03864 -0.055697654 -0.06962513 0.067032407 -0.16450024 -344.03864 0 870000 -344.03864 -344.03864 0.00044308569 0.023724001 -0.0066428389 -0.015751905 -344.03864 0 870016 -344.03864 -344.03864 -0.0083162525 -0.029066969 -0.010332096 0.014450307 -344.03864 0 Loop time of 11.7522 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 = -344.038514836 -344.038639838 -344.038639838 Force two-norm initial, final = 0.199974 4.6592e-05 Force max component initial, final = 0.182636 3.57067e-05 Final line search alpha, max atom move = 1 3.57067e-05 Iterations, force evaluations = 561 1122 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.621 | 10.621 | 10.621 | 0.0 | 90.37 Neigh | 0.25537 | 0.25537 | 0.25537 | 0.0 | 2.17 Comm | 0.39094 | 0.39094 | 0.39094 | 0.0 | 3.33 Output | 0.00026608 | 0.00026608 | 0.00026608 | 0.0 | 0.00 Modify | 0.0011809 | 0.0011809 | 0.0011809 | 0.0 | 0.01 Other | | 0.4835 | | | 4.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5890 ave 5890 max 5890 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35775 ave 35775 max 35775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35775 Ave neighs/atom = 308.405 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 : 870016 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 870016 -343.85495 -343.85495 309.08027 -315.98127 -110.32264 1353.5447 -343.85495 0 870100 -343.86453 -343.86453 -7.8313387 2.2394421 -41.316168 15.58271 -343.86453 0 870200 -343.86466 -343.86466 1.5335772 8.0383142 -0.18420836 -3.2533742 -343.86466 0 870300 -343.86466 -343.86466 -4.5474852 -5.0985084 -3.715099 -4.8288483 -343.86466 0 870400 -343.86466 -343.86466 0.39071057 -0.93341809 0.40137947 1.7041703 -343.86466 0 870500 -343.86466 -343.86466 0.0047907565 -0.10688828 -0.18118642 0.30244698 -343.86466 0 870600 -343.86466 -343.86466 -0.070684628 -0.057548885 -0.051802813 -0.10270219 -343.86466 0 870700 -343.86466 -343.86466 0.00073282463 0.024443991 0.030269572 -0.052515089 -343.86466 0 870800 -343.86466 -343.86466 -0.020682985 -0.064699096 -0.020908098 0.023558239 -343.86466 0 870900 -343.86466 -343.86466 -0.011773771 -0.01673458 -0.020773337 0.0021866045 -343.86466 0 871000 -343.86466 -343.86466 -0.056591033 -0.04680002 -0.048816459 -0.074156619 -343.86466 0 871100 -343.86466 -343.86466 0.021072179 0.0097435458 0.057936182 -0.0044631912 -343.86466 0 871200 -343.86466 -343.86466 7.907071e-06 2.2914174e-05 2.3933928e-05 -2.312689e-05 -343.86466 0 871300 -343.86466 -343.86466 6.4308705e-09 5.0031071e-08 -4.3325919e-08 1.258746e-08 -343.86466 0 871400 -343.86466 -343.86466 6.5921812e-09 1.079492e-08 3.3089214e-10 8.6507314e-09 -343.86466 0 871409 -343.86466 -343.86466 -4.958287e-09 -1.7634646e-09 -7.9360552e-09 -5.1753412e-09 -343.86466 0 Loop time of 29.5457 on 1 procs for 1393 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.854948845 -343.864662551 -343.864662551 Force two-norm initial, final = 1.77487 2.01538e-11 Force max component initial, final = 1.66274 9.75202e-12 Final line search alpha, max atom move = 1 9.75202e-12 Iterations, force evaluations = 1393 2786 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.604 | 26.604 | 26.604 | 0.0 | 90.04 Neigh | 0.88525 | 0.88525 | 0.88525 | 0.0 | 3.00 Comm | 0.61242 | 0.61242 | 0.61242 | 0.0 | 2.07 Output | 0.00054049 | 0.00054049 | 0.00054049 | 0.0 | 0.00 Modify | 0.0030057 | 0.0030057 | 0.0030057 | 0.0 | 0.01 Other | | 1.44 | | | 4.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5890 ave 5890 max 5890 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35751 ave 35751 max 35751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35751 Ave neighs/atom = 308.198 Neighbor list builds = 122 Dangerous builds = 74 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 871409 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 871409 -343.6981 -343.6981 278.76524 -331.72405 -80.611835 1248.6316 -343.6981 0 871500 -343.70613 -343.70613 -21.418823 -2.3547704 -20.973424 -40.928275 -343.70613 0 871600 -343.70621 -343.70621 -2.6238947 1.6044946 -4.894983 -4.5811957 -343.70621 0 871700 -343.70621 -343.70621 -0.76473447 -0.16031209 -1.4798978 -0.65399349 -343.70621 0 871800 -343.70621 -343.70621 0.033242169 0.18154916 0.098114873 -0.17993753 -343.70621 0 871900 -343.70621 -343.70621 -0.0085037745 -0.046325668 0.0055748315 0.015239513 -343.70621 0 872000 -343.70621 -343.70621 -0.0034085488 0.0048506584 -0.0042249259 -0.010851379 -343.70621 0 872052 -343.70621 -343.70621 -0.020273895 -0.0050261328 -0.029120204 -0.026675349 -343.70621 0 Loop time of 14.1391 on 1 procs for 643 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.698104817 -343.706208675 -343.706208675 Force two-norm initial, final = 1.64638 5.09906e-05 Force max component initial, final = 1.53444 3.57958e-05 Final line search alpha, max atom move = 1 3.57958e-05 Iterations, force evaluations = 643 1286 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.131 | 12.131 | 12.131 | 0.0 | 85.80 Neigh | 0.87388 | 0.87388 | 0.87388 | 0.0 | 6.18 Comm | 0.40826 | 0.40826 | 0.40826 | 0.0 | 2.89 Output | 0.0002203 | 0.0002203 | 0.0002203 | 0.0 | 0.00 Modify | 0.0013559 | 0.0013559 | 0.0013559 | 0.0 | 0.01 Other | | 0.7245 | | | 5.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5889 ave 5889 max 5889 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35736 ave 35736 max 35736 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35736 Ave neighs/atom = 308.069 Neighbor list builds = 132 Dangerous builds = 83 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 872052 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 872052 -343.56096 -343.56096 250.81272 -298.49848 -57.854292 1108.7909 -343.56096 0 872100 -343.56701 -343.56701 -21.366793 -18.465347 55.29206 -100.92709 -343.56701 0 872200 -343.56726 -343.56726 0.28270993 -0.31952014 -0.2642834 1.4319333 -343.56726 0 872300 -343.56726 -343.56726 0.13769006 0.06339905 0.19442254 0.15524859 -343.56726 0 872400 -343.56726 -343.56726 -0.060314193 -0.46927044 -0.5777032 0.86603106 -343.56726 0 872500 -343.56726 -343.56726 0.050222167 0.0046690952 0.069973875 0.076023529 -343.56726 0 872600 -343.56726 -343.56726 0.093103633 0.22012244 -0.014814003 0.074002458 -343.56726 0 872700 -343.56726 -343.56726 0.066438374 0.047462908 0.068437668 0.083414548 -343.56726 0 872800 -343.56726 -343.56726 0.00047914461 -0.01136862 0.011091074 0.0017149801 -343.56726 0 872836 -343.56726 -343.56726 0.0011314987 0.00090204358 0.00085785773 0.0016345949 -343.56726 0 Loop time of 16.7027 on 1 procs for 784 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.560959301 -343.56725939 -343.56725939 Force two-norm initial, final = 1.46177 2.89664e-06 Force max component initial, final = 1.36307 2.00927e-06 Final line search alpha, max atom move = 1 2.00927e-06 Iterations, force evaluations = 784 1568 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.722 | 14.722 | 14.722 | 0.0 | 88.14 Neigh | 0.71843 | 0.71843 | 0.71843 | 0.0 | 4.30 Comm | 0.34035 | 0.34035 | 0.34035 | 0.0 | 2.04 Output | 0.00029206 | 0.00029206 | 0.00029206 | 0.0 | 0.00 Modify | 0.022027 | 0.022027 | 0.022027 | 0.0 | 0.13 Other | | 0.9001 | | | 5.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5880 ave 5880 max 5880 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35736 ave 35736 max 35736 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35736 Ave neighs/atom = 308.069 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 : 872836 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 872836 -343.44577 -343.44577 217.66073 -256.19055 -36.064362 945.23709 -343.44577 0 872900 -343.45021 -343.45021 21.350028 9.2720916 49.724621 5.0533707 -343.45021 0 873000 -343.4503 -343.4503 -4.9462676 -4.841897 -1.490907 -8.5059989 -343.4503 0 873100 -343.4503 -343.4503 -3.1663652 -4.0037921 -3.4316927 -2.0636108 -343.4503 0 873200 -343.4503 -343.4503 -0.15191697 -0.088493474 -0.070212809 -0.29704463 -343.4503 0 873300 -343.4503 -343.4503 -0.0013018312 -0.0073910319 -0.018551797 0.022037335 -343.4503 0 873400 -343.4503 -343.4503 0.018554028 0.024637208 0.024096232 0.0069286446 -343.4503 0 873500 -343.4503 -343.4503 -4.9113499e-05 0.0029874954 0.00079359644 -0.0039284324 -343.4503 0 873600 -343.4503 -343.4503 4.0769108e-09 -6.1352751e-07 1.2417132e-08 6.1334111e-07 -343.4503 0 873700 -343.4503 -343.4503 -6.4398673e-09 -2.1895531e-08 1.2178867e-08 -9.6029378e-09 -343.4503 0 873714 -343.4503 -343.4503 -1.7534616e-08 -3.5289912e-08 1.5653533e-08 -3.296747e-08 -343.4503 0 Loop time of 18.6183 on 1 procs for 878 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.445773092 -343.450297146 -343.450297146 Force two-norm initial, final = 1.24543 6.56044e-11 Force max component initial, final = 1.16238 4.34147e-11 Final line search alpha, max atom move = 1 4.34147e-11 Iterations, force evaluations = 878 1756 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.839 | 16.839 | 16.839 | 0.0 | 90.44 Neigh | 0.53241 | 0.53241 | 0.53241 | 0.0 | 2.86 Comm | 0.39936 | 0.39936 | 0.39936 | 0.0 | 2.14 Output | 0.00034165 | 0.00034165 | 0.00034165 | 0.0 | 0.00 Modify | 0.001925 | 0.001925 | 0.001925 | 0.0 | 0.01 Other | | 0.8452 | | | 4.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5879 ave 5879 max 5879 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35738 ave 35738 max 35738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35738 Ave neighs/atom = 308.086 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 : 873714 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 873714 -343.35389 -343.35389 176.95046 -205.95303 -22.763671 759.56809 -343.35389 0 873800 -343.35676 -343.35676 -4.2092015 -19.256493 -11.411131 18.04002 -343.35676 0 873900 -343.35681 -343.35681 -2.3648654 2.8034377 -8.1720823 -1.7259516 -343.35681 0 874000 -343.35681 -343.35681 -0.53160834 -1.4217479 -1.2584897 1.0854126 -343.35681 0 874100 -343.35681 -343.35681 -0.5421137 -0.15717974 -0.33993775 -1.1292236 -343.35681 0 874200 -343.35681 -343.35681 0.026535224 0.060705891 0.10496215 -0.086062365 -343.35681 0 874300 -343.35681 -343.35681 0.044072984 0.02389719 -0.029850848 0.13817261 -343.35681 0 874400 -343.35681 -343.35681 -0.051177893 -0.013619576 -0.021955147 -0.11795896 -343.35681 0 874500 -343.35681 -343.35681 6.2261903e-05 -0.0032230343 -0.0047237191 0.0081335391 -343.35681 0 874600 -343.35681 -343.35681 7.0635955e-05 9.6667281e-05 6.1148016e-05 5.4092569e-05 -343.35681 0 874700 -343.35681 -343.35681 3.1153768e-08 -3.0619725e-07 7.240791e-08 3.2725064e-07 -343.35681 0 874800 -343.35681 -343.35681 8.6101475e-09 2.4080171e-08 2.7390358e-08 -2.5640086e-08 -343.35681 0 874822 -343.35681 -343.35681 1.1532025e-08 5.9875853e-09 -2.7802823e-09 3.1388773e-08 -343.35681 0 Loop time of 23.8403 on 1 procs for 1108 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.353894684 -343.356807682 -343.356807682 Force two-norm initial, final = 1.00036 6.47512e-11 Force max component initial, final = 0.934325 3.8609e-11 Final line search alpha, max atom move = 1 3.8609e-11 Iterations, force evaluations = 1108 2216 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.076 | 21.076 | 21.076 | 0.0 | 88.41 Neigh | 0.9455 | 0.9455 | 0.9455 | 0.0 | 3.97 Comm | 0.48208 | 0.48208 | 0.48208 | 0.0 | 2.02 Output | 0.0004158 | 0.0004158 | 0.0004158 | 0.0 | 0.00 Modify | 0.043031 | 0.043031 | 0.043031 | 0.0 | 0.18 Other | | 1.293 | | | 5.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5878 ave 5878 max 5878 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35770 ave 35770 max 35770 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35770 Ave neighs/atom = 308.362 Neighbor list builds = 137 Dangerous builds = 88 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 874822 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 874822 -343.28635 -343.28635 122.83419 -166.74331 -15.539252 550.78514 -343.28635 0 874900 -343.28788 -343.28788 6.489558 5.9827453 6.9495998 6.5363288 -343.28788 0 875000 -343.28792 -343.28792 -0.54536596 0.25393155 -1.084465 -0.80556444 -343.28792 0 875100 -343.28792 -343.28792 0.0572424 1.9390428 -1.3996828 -0.36763285 -343.28792 0 875200 -343.28792 -343.28792 -0.063862878 -0.12660382 0.0036875445 -0.068672361 -343.28792 0 875300 -343.28792 -343.28792 -0.08424186 0.072422899 -0.12436452 -0.20078396 -343.28792 0 875400 -343.28792 -343.28792 -0.077067594 -0.037489938 -0.13270247 -0.061010376 -343.28792 0 875500 -343.28792 -343.28792 -0.026543232 -0.2023781 0.15154809 -0.028799691 -343.28792 0 875600 -343.28792 -343.28792 0.0026172845 0.0091635598 0.00032861035 -0.0016403168 -343.28792 0 875685 -343.28792 -343.28792 0.0015622669 0.001144095 0.0017554414 0.0017872642 -343.28792 0 Loop time of 18.3899 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 = -343.286345777 -343.287916081 -343.287916081 Force two-norm initial, final = 0.731678 4.14816e-06 Force max component initial, final = 0.67767 2.19893e-06 Final line search alpha, max atom move = 1 2.19893e-06 Iterations, force evaluations = 863 1726 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.559 | 16.559 | 16.559 | 0.0 | 90.04 Neigh | 0.65736 | 0.65736 | 0.65736 | 0.0 | 3.57 Comm | 0.23954 | 0.23954 | 0.23954 | 0.0 | 1.30 Output | 0.00030041 | 0.00030041 | 0.00030041 | 0.0 | 0.00 Modify | 0.0018518 | 0.0018518 | 0.0018518 | 0.0 | 0.01 Other | | 0.9319 | | | 5.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5878 ave 5878 max 5878 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35770 ave 35770 max 35770 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35770 Ave neighs/atom = 308.362 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 : 875685 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 875685 -343.24357 -343.24357 86.755679 -96.384036 -2.6243188 359.27539 -343.24357 0 875700 -343.24413 -343.24413 3.5505579 -1.909084 8.155881 4.4048768 -343.24413 0 875800 -343.24424 -343.24424 -1.4176161 1.0750396 -2.692211 -2.6356769 -343.24424 0 875900 -343.24424 -343.24424 -0.077701062 -0.41718484 -0.48358105 0.66766271 -343.24424 0 876000 -343.24424 -343.24424 -0.24522943 -0.53909542 -0.6309461 0.43435324 -343.24424 0 876100 -343.24424 -343.24424 -0.10131486 -0.17179331 -0.057224466 -0.074926801 -343.24424 0 876184 -343.24424 -343.24424 -7.5914289e-05 0.00056521493 3.9421722e-05 -0.00083237952 -343.24424 0 Loop time of 10.804 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 = -343.243573184 -343.244242453 -343.244242453 Force two-norm initial, final = 0.472698 1.65355e-06 Force max component initial, final = 0.442118 1.0243e-06 Final line search alpha, max atom move = 1 1.0243e-06 Iterations, force evaluations = 499 998 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.397 | 9.397 | 9.397 | 0.0 | 86.98 Neigh | 0.56912 | 0.56912 | 0.56912 | 0.0 | 5.27 Comm | 0.3465 | 0.3465 | 0.3465 | 0.0 | 3.21 Output | 0.00016737 | 0.00016737 | 0.00016737 | 0.0 | 0.00 Modify | 0.0010762 | 0.0010762 | 0.0010762 | 0.0 | 0.01 Other | | 0.4901 | | | 4.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5886 ave 5886 max 5886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35762 ave 35762 max 35762 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35762 Ave neighs/atom = 308.293 Neighbor list builds = 72 Dangerous builds = 39 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 876184 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 876184 -343.22586 -343.22586 39.756526 -40.341666 2.5085927 157.10265 -343.22586 0 876200 -343.22597 -343.22597 -21.452817 16.945067 -59.305154 -21.998363 -343.22597 0 876300 -343.22599 -343.22599 -0.29000119 0.83568227 0.07808697 -1.7837728 -343.22599 0 876400 -343.22599 -343.22599 -0.24926192 -0.70738741 -1.0073173 0.96691895 -343.22599 0 876500 -343.22599 -343.22599 0.04600541 0.099258639 0.033261436 0.0054961534 -343.22599 0 876599 -343.22599 -343.22599 0.046197088 0.063671362 -0.017745783 0.092665686 -343.22599 0 Loop time of 8.72972 on 1 procs for 415 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.22585882 -343.225991952 -343.225991952 Force two-norm initial, final = 0.206451 0.000140432 Force max component initial, final = 0.193351 0.000114046 Final line search alpha, max atom move = 1 0.000114046 Iterations, force evaluations = 415 830 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.0157 | 8.0157 | 8.0157 | 0.0 | 91.82 Neigh | 0.1457 | 0.1457 | 0.1457 | 0.0 | 1.67 Comm | 0.23952 | 0.23952 | 0.23952 | 0.0 | 2.74 Output | 0.00014567 | 0.00014567 | 0.00014567 | 0.0 | 0.00 Modify | 0.00092721 | 0.00092721 | 0.00092721 | 0.0 | 0.01 Other | | 0.3277 | | | 3.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5886 ave 5886 max 5886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35778 ave 35778 max 35778 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35778 Ave neighs/atom = 308.431 Neighbor list builds = 24 Dangerous builds = 15 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 876599 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 876599 -343.23306 -343.23306 -17.105953 13.278285 1.7989383 -66.395083 -343.23306 0 876600 -343.23307 -343.23307 10.777137 12.946792 9.4201568 9.9644609 -343.23307 0 876700 -343.2331 -343.2331 0.69831483 0.17960936 -1.2760251 3.1913602 -343.2331 0 876800 -343.2331 -343.2331 0.39481467 -0.31999536 -0.33843929 1.8428787 -343.2331 0 876900 -343.2331 -343.2331 0.71771099 1.3151263 1.8701284 -1.0321217 -343.2331 0 877000 -343.2331 -343.2331 0.2547421 0.42338176 0.28052116 0.060323387 -343.2331 0 877100 -343.2331 -343.2331 -0.0052031367 -0.013637003 -0.0043320289 0.0023596219 -343.2331 0 877200 -343.2331 -343.2331 -3.5974734e-05 0.0049040764 0.0013856164 -0.006397617 -343.2331 0 877296 -343.2331 -343.2331 -0.0021567014 -0.0017779824 0.0010116907 -0.0057038125 -343.2331 0 Loop time of 14.4732 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 = -343.233063674 -343.233097593 -343.233097593 Force two-norm initial, final = 0.0874185 9.01313e-06 Force max component initial, final = 0.0817187 7.02024e-06 Final line search alpha, max atom move = 1 7.02024e-06 Iterations, force evaluations = 697 1394 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.287 | 13.287 | 13.287 | 0.0 | 91.80 Neigh | 0.092201 | 0.092201 | 0.092201 | 0.0 | 0.64 Comm | 0.25598 | 0.25598 | 0.25598 | 0.0 | 1.77 Output | 0.00023675 | 0.00023675 | 0.00023675 | 0.0 | 0.00 Modify | 0.0014689 | 0.0014689 | 0.0014689 | 0.0 | 0.01 Other | | 0.8362 | | | 5.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5886 ave 5886 max 5886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35790 ave 35790 max 35790 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35790 Ave neighs/atom = 308.534 Neighbor list builds = 12 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 877296 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 877296 -343.26526 -343.26526 -52.205045 75.870559 7.5255028 -240.0112 -343.26526 0 877300 -343.26545 -343.26545 171.72642 80.598993 296.39214 138.18814 -343.26545 0 877400 -343.26561 -343.26561 -1.6315346 -1.7603718 -2.0767806 -1.0574515 -343.26561 0 877500 -343.26561 -343.26561 0.43605549 0.87014956 1.4738634 -1.0358465 -343.26561 0 877600 -343.26561 -343.26561 0.029216951 0.25421294 0.19397364 -0.36053573 -343.26561 0 877700 -343.26561 -343.26561 0.81659822 1.97504 0.17401799 0.30073666 -343.26561 0 877800 -343.26561 -343.26561 0.02749295 0.02796427 0.024969605 0.029544974 -343.26561 0 877814 -343.26561 -343.26561 0.0030134795 -0.02250948 -0.025823707 0.057373625 -343.26561 0 Loop time of 11.1393 on 1 procs for 518 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.265261278 -343.265611392 -343.265611392 Force two-norm initial, final = 0.321449 8.25318e-05 Force max component initial, final = 0.295398 7.06144e-05 Final line search alpha, max atom move = 1 7.06144e-05 Iterations, force evaluations = 518 1036 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.9028 | 9.9028 | 9.9028 | 0.0 | 88.90 Neigh | 0.45279 | 0.45279 | 0.45279 | 0.0 | 4.06 Comm | 0.25652 | 0.25652 | 0.25652 | 0.0 | 2.30 Output | 0.0002389 | 0.0002389 | 0.0002389 | 0.0 | 0.00 Modify | 0.021528 | 0.021528 | 0.021528 | 0.0 | 0.19 Other | | 0.5055 | | | 4.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5869 ave 5869 max 5869 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35774 ave 35774 max 35774 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35774 Ave neighs/atom = 308.397 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 : 877814 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 877814 -343.32218 -343.32218 -102.787 129.07908 11.425954 -448.86602 -343.32218 0 877900 -343.32325 -343.32325 10.67348 8.2121749 12.162965 11.645301 -343.32325 0 878000 -343.32327 -343.32327 0.082613158 0.96592634 0.090730663 -0.80881753 -343.32327 0 878100 -343.32327 -343.32327 -0.35914968 -0.88043567 -0.42175904 0.22474567 -343.32327 0 878200 -343.32327 -343.32327 -0.10481356 -0.05719838 -0.093369025 -0.16387326 -343.32327 0 878300 -343.32327 -343.32327 -0.073070775 -0.14981809 -0.01549269 -0.053901544 -343.32327 0 878400 -343.32327 -343.32327 -0.0075257034 -0.042859234 0.044938278 -0.024656154 -343.32327 0 878500 -343.32327 -343.32327 0.011555899 -0.0098747383 0.033352732 0.011189703 -343.32327 0 878600 -343.32327 -343.32327 -0.0011043431 0.0024212745 0.0041601729 -0.0098944768 -343.32327 0 878633 -343.32327 -343.32327 0.00075656281 0.00072448457 0.00064911453 0.00089608933 -343.32327 0 Loop time of 17.4219 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 = -343.322180515 -343.323266737 -343.323266737 Force two-norm initial, final = 0.59378 1.63106e-06 Force max component initial, final = 0.552405 1.10281e-06 Final line search alpha, max atom move = 1 1.10281e-06 Iterations, force evaluations = 819 1638 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.737 | 15.737 | 15.737 | 0.0 | 90.33 Neigh | 0.52774 | 0.52774 | 0.52774 | 0.0 | 3.03 Comm | 0.31008 | 0.31008 | 0.31008 | 0.0 | 1.78 Output | 0.00028419 | 0.00028419 | 0.00028419 | 0.0 | 0.00 Modify | 0.0017502 | 0.0017502 | 0.0017502 | 0.0 | 0.01 Other | | 0.8455 | | | 4.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5870 ave 5870 max 5870 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35774 ave 35774 max 35774 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35774 Ave neighs/atom = 308.397 Neighbor list builds = 87 Dangerous builds = 52 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 878633 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 878633 -343.40353 -343.40353 -141.03042 185.36148 17.576618 -626.02936 -343.40353 0 878700 -343.40567 -343.40567 -3.1341481 2.8662802 -0.19725283 -12.071472 -343.40567 0 878800 -343.40572 -343.40572 -0.50934254 2.7646868 -2.555254 -1.7374605 -343.40572 0 878900 -343.40572 -343.40572 -0.058422048 0.11959984 0.59338829 -0.88825428 -343.40572 0 879000 -343.40572 -343.40572 0.53951728 0.9718175 -0.31029866 0.957033 -343.40572 0 879100 -343.40572 -343.40572 -0.23888508 0.031621635 -0.34266361 -0.40561328 -343.40572 0 879200 -343.40572 -343.40572 0.18029749 0.052408533 0.55199335 -0.063509411 -343.40572 0 879300 -343.40572 -343.40572 0.18280005 0.021233296 0.4715692 0.055597656 -343.40572 0 879400 -343.40572 -343.40572 -0.0066648899 -0.020897642 0.0015023027 -0.00059933004 -343.40572 0 879500 -343.40572 -343.40572 -0.0094991905 -0.00077355684 0.003165393 -0.030889408 -343.40572 0 879600 -343.40572 -343.40572 -0.0003059703 -0.00051840823 -8.9755951e-05 -0.00030974673 -343.40572 0 879700 -343.40572 -343.40572 1.1502446e-06 1.5042669e-06 5.0971155e-06 -3.1506486e-06 -343.40572 0 879772 -343.40572 -343.40572 1.2827506e-07 3.3312468e-07 -2.4761679e-07 2.9931728e-07 -343.40572 0 Loop time of 24.0128 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 = -343.403526129 -343.405720504 -343.405720504 Force two-norm initial, final = 0.83044 6.31806e-10 Force max component initial, final = 0.770321 4.09783e-10 Final line search alpha, max atom move = 1 4.09783e-10 Iterations, force evaluations = 1139 2278 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.736 | 21.736 | 21.736 | 0.0 | 90.52 Neigh | 0.61958 | 0.61958 | 0.61958 | 0.0 | 2.58 Comm | 0.41887 | 0.41887 | 0.41887 | 0.0 | 1.74 Output | 0.00041842 | 0.00041842 | 0.00041842 | 0.0 | 0.00 Modify | 0.0023594 | 0.0023594 | 0.0023594 | 0.0 | 0.01 Other | | 1.236 | | | 5.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5863 ave 5863 max 5863 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35760 ave 35760 max 35760 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35760 Ave neighs/atom = 308.276 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 : 879772 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 879772 -343.50884 -343.50884 -188.04258 226.92815 17.666555 -808.72246 -343.50884 0 879800 -343.51207 -343.51207 13.406486 -44.350207 66.358402 18.211261 -343.51207 0 879900 -343.51244 -343.51244 5.3236786 -26.521227 12.084404 30.407859 -343.51244 0 880000 -343.51245 -343.51245 -0.098411326 -2.0052226 -0.030252426 1.740241 -343.51245 0 880100 -343.51245 -343.51245 2.2561483 2.821327 0.89370072 3.0534171 -343.51245 0 880200 -343.51245 -343.51245 0.3146101 0.22493034 0.24757089 0.47132907 -343.51245 0 880300 -343.51245 -343.51245 0.052776612 0.25364245 0.15132243 -0.24663504 -343.51245 0 880400 -343.51245 -343.51245 -0.081652118 -0.097525162 -0.16731235 0.019881159 -343.51245 0 880500 -343.51245 -343.51245 -0.071519373 -0.050348682 -0.061592091 -0.10261735 -343.51245 0 880554 -343.51245 -343.51245 -0.095710549 -0.12011971 -0.083600873 -0.083411064 -343.51245 0 Loop time of 16.5905 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 = -343.508844694 -343.512446343 -343.512446343 Force two-norm initial, final = 1.06759 0.000219648 Force max component initial, final = 0.994914 0.000147719 Final line search alpha, max atom move = 1 0.000147719 Iterations, force evaluations = 782 1564 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.853 | 14.853 | 14.853 | 0.0 | 89.53 Neigh | 0.61702 | 0.61702 | 0.61702 | 0.0 | 3.72 Comm | 0.251 | 0.251 | 0.251 | 0.0 | 1.51 Output | 0.00027609 | 0.00027609 | 0.00027609 | 0.0 | 0.00 Modify | 0.022025 | 0.022025 | 0.022025 | 0.0 | 0.13 Other | | 0.847 | | | 5.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5872 ave 5872 max 5872 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35759 ave 35759 max 35759 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35759 Ave neighs/atom = 308.267 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 : 880554 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 880554 -343.63675 -343.63675 -226.85514 250.5758 38.867484 -970.00869 -343.63675 0 880600 -343.64164 -343.64164 84.478265 113.10761 90.045691 50.2815 -343.64164 0 880700 -343.64197 -343.64197 -16.818399 -13.569617 -20.230216 -16.655365 -343.64197 0 880800 -343.64199 -343.64199 0.056018585 5.3249947 -2.5601793 -2.5967596 -343.64199 0 880900 -343.64199 -343.64199 0.071828101 -1.0120697 -0.90928011 2.1368342 -343.64199 0 881000 -343.64199 -343.64199 0.2129831 -0.21271571 0.44955683 0.4021082 -343.64199 0 881100 -343.64199 -343.64199 0.16389078 0.0062786511 0.28784652 0.19754718 -343.64199 0 881200 -343.64199 -343.64199 0.033177659 -0.21826246 -0.039547926 0.35734337 -343.64199 0 881300 -343.64199 -343.64199 0.17773519 0.11175167 0.18816322 0.23329068 -343.64199 0 881400 -343.64199 -343.64199 0.094074372 0.13938599 0.093122451 0.049714675 -343.64199 0 881500 -343.64199 -343.64199 0.024638266 0.015136368 0.021231068 0.03754736 -343.64199 0 881600 -343.64199 -343.64199 0.022824473 0.019092082 0.045552181 0.0038291567 -343.64199 0 881700 -343.64199 -343.64199 6.7607585e-06 1.7805661e-05 6.1750742e-05 -5.9274128e-05 -343.64199 0 881800 -343.64199 -343.64199 6.2614417e-06 6.1351824e-06 6.1720008e-06 6.4771419e-06 -343.64199 0 881888 -343.64199 -343.64199 5.9925846e-08 1.6955715e-08 6.7567139e-08 9.5254683e-08 -343.64199 0 Loop time of 28.9267 on 1 procs for 1334 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.636752129 -343.641987072 -343.641987072 Force two-norm initial, final = 1.27421 1.45726e-10 Force max component initial, final = 1.19302 1.17163e-10 Final line search alpha, max atom move = 1 1.17163e-10 Iterations, force evaluations = 1334 2668 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.529 | 25.529 | 25.529 | 0.0 | 88.25 Neigh | 1.4757 | 1.4757 | 1.4757 | 0.0 | 5.10 Comm | 0.42869 | 0.42869 | 0.42869 | 0.0 | 1.48 Output | 0.020864 | 0.020864 | 0.020864 | 0.0 | 0.07 Modify | 0.0027993 | 0.0027993 | 0.0027993 | 0.0 | 0.01 Other | | 1.47 | | | 5.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5881 ave 5881 max 5881 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35751 ave 35751 max 35751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35751 Ave neighs/atom = 308.198 Neighbor list builds = 216 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 : 881888 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 881888 -343.78531 -343.78531 -247.87628 296.2741 59.568828 -1099.4718 -343.78531 0 881900 -343.79038 -343.79038 -272.17159 -321.04121 -252.67701 -242.79655 -343.79038 0 882000 -343.79217 -343.79217 -6.644086 -40.105244 2.9264703 17.246515 -343.79217 0 882100 -343.7922 -343.7922 -0.24916461 -1.0411432 1.1910379 -0.89738851 -343.7922 0 882200 -343.79221 -343.79221 -0.47618869 -0.71367476 -1.2454418 0.53055048 -343.79221 0 882300 -343.79221 -343.79221 0.27591595 0.21922548 0.48259006 0.12593232 -343.79221 0 882400 -343.79221 -343.79221 -0.30180273 -0.20585803 -0.45468389 -0.24486627 -343.79221 0 882500 -343.79221 -343.79221 -0.019916787 -0.050038058 -0.0047559992 -0.0049563034 -343.79221 0 882600 -343.79221 -343.79221 0.0028591898 0.016250792 -0.01020704 0.0025338173 -343.79221 0 882700 -343.79221 -343.79221 -0.00031935313 -0.0002696902 -0.00022757601 -0.00046079318 -343.79221 0 882800 -343.79221 -343.79221 -1.0335463e-07 -2.5063417e-07 7.487352e-08 -1.3430325e-07 -343.79221 0 882900 -343.79221 -343.79221 -1.1159501e-10 2.8672278e-09 -2.0830467e-09 -1.1189661e-09 -343.79221 0 882908 -343.79221 -343.79221 7.353436e-09 8.7281521e-09 9.035199e-09 4.2969568e-09 -343.79221 0 Loop time of 21.711 on 1 procs for 1020 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.785307729 -343.792205313 -343.792205313 Force two-norm initial, final = 1.44923 2.04766e-11 Force max component initial, final = 1.35182 1.1106e-11 Final line search alpha, max atom move = 1 1.1106e-11 Iterations, force evaluations = 1020 2040 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.336 | 19.336 | 19.336 | 0.0 | 89.06 Neigh | 0.64991 | 0.64991 | 0.64991 | 0.0 | 2.99 Comm | 0.35615 | 0.35615 | 0.35615 | 0.0 | 1.64 Output | 0.00039387 | 0.00039387 | 0.00039387 | 0.0 | 0.00 Modify | 0.022523 | 0.022523 | 0.022523 | 0.0 | 0.10 Other | | 1.346 | | | 6.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5881 ave 5881 max 5881 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35762 ave 35762 max 35762 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35762 Ave neighs/atom = 308.293 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 : 882908 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 882908 -343.95136 -343.95136 -275.29347 292.32208 84.014013 -1202.2165 -343.95136 0 883000 -343.95965 -343.95965 -9.9462189 -16.190315 -4.1506387 -9.4977031 -343.95965 0 883100 -343.95982 -343.95982 -9.2882779 2.3204191 -20.61284 -9.572413 -343.95982 0 883200 -343.95983 -343.95983 -0.90489439 -0.38993208 -0.71961775 -1.6051333 -343.95983 0 883300 -343.95983 -343.95983 -0.11771437 -0.19405652 -0.069078601 -0.090007994 -343.95983 0 883400 -343.95983 -343.95983 -0.073697803 -0.092437812 -0.055805543 -0.072850055 -343.95983 0 883500 -343.95983 -343.95983 0.0087075265 0.007858342 0.012414947 0.0058492903 -343.95983 0 883600 -343.95983 -343.95983 -0.0012363536 -0.002296002 -0.0014148937 1.8348409e-06 -343.95983 0 883700 -343.95983 -343.95983 8.7851444e-07 -5.111837e-07 2.5299468e-06 6.1678019e-07 -343.95983 0 883733 -343.95983 -343.95983 -4.0615871e-06 -3.4510581e-06 -4.7002326e-06 -4.0334706e-06 -343.95983 0 Loop time of 17.8241 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 = -343.951361762 -343.959830031 -343.959830031 Force two-norm initial, final = 1.57722 8.78693e-09 Force max component initial, final = 1.47764 5.77529e-09 Final line search alpha, max atom move = 1 5.77529e-09 Iterations, force evaluations = 825 1650 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.566 | 15.566 | 15.566 | 0.0 | 87.33 Neigh | 0.99706 | 0.99706 | 0.99706 | 0.0 | 5.59 Comm | 0.32579 | 0.32579 | 0.32579 | 0.0 | 1.83 Output | 0.00030375 | 0.00030375 | 0.00030375 | 0.0 | 0.00 Modify | 0.022108 | 0.022108 | 0.022108 | 0.0 | 0.12 Other | | 0.9125 | | | 5.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5881 ave 5881 max 5881 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35802 ave 35802 max 35802 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35802 Ave neighs/atom = 308.638 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 : 883733 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 883733 -344.13033 -344.13033 -291.84743 275.37931 114.70767 -1265.6292 -344.13033 0 883800 -344.13956 -344.13956 7.1726502 46.415572 -29.922443 5.0248213 -344.13956 0 883900 -344.13998 -344.13998 7.8159001 1.6400712 12.118618 9.6890107 -344.13998 0 884000 -344.13999 -344.13999 0.89780838 2.1159379 3.1601415 -2.5826542 -344.13999 0 884100 -344.13999 -344.13999 0.15309487 0.2100144 0.24649571 0.002774498 -344.13999 0 884200 -344.13999 -344.13999 -0.075092416 -0.19232111 0.2211036 -0.25405974 -344.13999 0 884261 -344.13999 -344.13999 -0.004866122 -0.003044902 -0.0078274494 -0.0037260146 -344.13999 0 Loop time of 11.5801 on 1 procs for 528 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -344.130334 -344.139986114 -344.139986114 Force two-norm initial, final = 1.65492 1.29709e-05 Force max component initial, final = 1.55501 9.61392e-06 Final line search alpha, max atom move = 1 9.61392e-06 Iterations, force evaluations = 528 1056 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.104 | 10.104 | 10.104 | 0.0 | 87.25 Neigh | 0.62566 | 0.62566 | 0.62566 | 0.0 | 5.40 Comm | 0.23947 | 0.23947 | 0.23947 | 0.0 | 2.07 Output | 0.00020409 | 0.00020409 | 0.00020409 | 0.0 | 0.00 Modify | 0.021507 | 0.021507 | 0.021507 | 0.0 | 0.19 Other | | 0.5894 | | | 5.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5873 ave 5873 max 5873 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35806 ave 35806 max 35806 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35806 Ave neighs/atom = 308.672 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 : 884261 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 884261 -344.31581 -344.31581 -297.38569 233.12481 147.61244 -1272.8943 -344.31581 0 884300 -344.32512 -344.32512 35.701709 -15.800815 86.08171 36.824233 -344.32512 0 884400 -344.32596 -344.32596 3.62827 3.3516438 6.2421849 1.2909813 -344.32596 0 884500 -344.32596 -344.32596 -2.6562195 -0.21638198 -4.8435849 -2.9086918 -344.32596 0 884600 -344.32597 -344.32597 0.59473862 -0.13346085 2.9828153 -1.0651386 -344.32597 0 884700 -344.32597 -344.32597 -0.19020615 -0.67242953 0.77353556 -0.67172449 -344.32597 0 884800 -344.32597 -344.32597 -0.080716218 -0.11461766 -0.062735814 -0.064795183 -344.32597 0 884900 -344.32597 -344.32597 -0.0017784745 -0.0022240649 -0.0010325677 -0.002078791 -344.32597 0 885000 -344.32597 -344.32597 -7.230831e-06 -3.5885937e-05 2.2763005e-05 -8.5695605e-06 -344.32597 0 885081 -344.32597 -344.32597 -5.5933381e-08 -4.4852476e-08 -9.737795e-08 -2.5569718e-08 -344.32597 0 Loop time of 17.6428 on 1 procs for 820 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -344.315807434 -344.325966028 -344.325966028 Force two-norm initial, final = 1.65962 1.51454e-10 Force max component initial, final = 1.56333 1.19554e-10 Final line search alpha, max atom move = 1 1.19554e-10 Iterations, force evaluations = 820 1640 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.8 | 15.8 | 15.8 | 0.0 | 89.56 Neigh | 0.75926 | 0.75926 | 0.75926 | 0.0 | 4.30 Comm | 0.17651 | 0.17651 | 0.17651 | 0.0 | 1.00 Output | 0.00033855 | 0.00033855 | 0.00033855 | 0.0 | 0.00 Modify | 0.0017357 | 0.0017357 | 0.0017357 | 0.0 | 0.01 Other | | 0.9048 | | | 5.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5881 ave 5881 max 5881 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35826 ave 35826 max 35826 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35826 Ave neighs/atom = 308.845 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 : 885081 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 885081 -344.4993 -344.4993 -291.5948 162.07272 192.84345 -1229.7006 -344.4993 0 885100 -344.50763 -344.50763 32.67477 23.032141 -52.529851 127.52202 -344.50763 0 885200 -344.50908 -344.50908 0.35465261 9.7845618 -27.035967 18.315363 -344.50908 0 885300 -344.5091 -344.5091 0.57234586 -0.082120461 0.30318788 1.4959702 -344.5091 0 885400 -344.5091 -344.5091 0.026849159 0.10838875 0.59453499 -0.62237627 -344.5091 0 885500 -344.5091 -344.5091 -0.36117002 -0.39744492 -0.19317809 -0.49288705 -344.5091 0 885600 -344.5091 -344.5091 -0.029092888 -0.029520076 0.004914082 -0.062672671 -344.5091 0 885700 -344.5091 -344.5091 0.010510965 0.018280374 0.012097534 0.001154987 -344.5091 0 885800 -344.5091 -344.5091 -0.00021597493 -0.016849335 0.01426373 0.0019376805 -344.5091 0 885900 -344.5091 -344.5091 1.4701658e-05 1.1678843e-05 1.5198718e-05 1.7227413e-05 -344.5091 0 886000 -344.5091 -344.5091 -2.381815e-08 -1.3951607e-08 -1.0433836e-08 -4.7069007e-08 -344.5091 0 886056 -344.5091 -344.5091 -2.08426e-09 3.8318284e-09 -6.7772329e-10 -9.4068852e-09 -344.5091 0 Loop time of 21.0552 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 = -344.499304054 -344.50909974 -344.50909974 Force two-norm initial, final = 1.60083 1.34568e-11 Force max component initial, final = 1.50971 1.15513e-11 Final line search alpha, max atom move = 1 1.15513e-11 Iterations, force evaluations = 975 1950 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.644 | 18.644 | 18.644 | 0.0 | 88.55 Neigh | 0.95261 | 0.95261 | 0.95261 | 0.0 | 4.52 Comm | 0.41355 | 0.41355 | 0.41355 | 0.0 | 1.96 Output | 0.00039172 | 0.00039172 | 0.00039172 | 0.0 | 0.00 Modify | 0.022449 | 0.022449 | 0.022449 | 0.0 | 0.11 Other | | 1.023 | | | 4.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5880 ave 5880 max 5880 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35850 ave 35850 max 35850 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35850 Ave neighs/atom = 309.052 Neighbor list builds = 147 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 : 886056 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 886056 -344.67079 -344.67079 -264.54449 79.445459 248.74646 -1121.8254 -344.67079 0 886100 -344.67861 -344.67861 -63.620424 17.258034 -245.57585 37.456546 -344.67861 0 886200 -344.67919 -344.67919 1.0985872 2.2429231 1.3820555 -0.32921693 -344.67919 0 886300 -344.6792 -344.6792 -0.62058986 -0.76939695 1.3214725 -2.4138451 -344.6792 0 886400 -344.6792 -344.6792 -0.23978279 0.36663054 0.29670087 -1.3826798 -344.6792 0 886500 -344.6792 -344.6792 -0.11063138 -0.55169361 -0.28826078 0.50806025 -344.6792 0 886600 -344.6792 -344.6792 0.018169891 0.15653274 -0.2194994 0.11747634 -344.6792 0 886700 -344.6792 -344.6792 0.17319804 0.36361595 0.29160929 -0.13563111 -344.6792 0 886800 -344.6792 -344.6792 -0.010974302 -0.020667293 0.0080679533 -0.020323567 -344.6792 0 886900 -344.6792 -344.6792 -0.028814987 -0.037803277 -0.022970859 -0.025670824 -344.6792 0 887000 -344.6792 -344.6792 -5.0017381e-05 -0.00016939719 3.6328223e-06 1.5712219e-05 -344.6792 0 887043 -344.6792 -344.6792 1.5510311e-05 3.844693e-06 -2.7584546e-05 7.0270786e-05 -344.6792 0 Loop time of 21.3056 on 1 procs for 987 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -344.670788738 -344.67919771 -344.67919771 Force two-norm initial, final = 1.46931 1.60775e-07 Force max component initial, final = 1.37677 8.62597e-08 Final line search alpha, max atom move = 1 8.62597e-08 Iterations, force evaluations = 987 1974 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.134 | 19.134 | 19.134 | 0.0 | 89.81 Neigh | 0.75342 | 0.75342 | 0.75342 | 0.0 | 3.54 Comm | 0.49385 | 0.49385 | 0.49385 | 0.0 | 2.32 Output | 0.00037098 | 0.00037098 | 0.00037098 | 0.0 | 0.00 Modify | 0.0021279 | 0.0021279 | 0.0021279 | 0.0 | 0.01 Other | | 0.9214 | | | 4.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5879 ave 5879 max 5879 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35906 ave 35906 max 35906 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35906 Ave neighs/atom = 309.534 Neighbor list builds = 110 Dangerous builds = 66 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 887043 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 887043 -344.819 -344.819 -225.50687 -28.831302 299.01311 -946.70243 -344.819 0 887100 -344.8249 -344.8249 1.0969751 3.0021795 0.56067115 -0.27192526 -344.8249 0 887200 -344.82519 -344.82519 -19.322174 -27.452413 -25.601573 -4.9125347 -344.82519 0 887300 -344.8252 -344.8252 5.4008272 4.0040651 6.4185015 5.7799151 -344.8252 0 887400 -344.8252 -344.8252 -0.038049013 -0.028298689 -0.010590825 -0.075257524 -344.8252 0 887500 -344.8252 -344.8252 0.10828333 0.0092127534 0.24533479 0.070302442 -344.8252 0 887600 -344.8252 -344.8252 -0.025656581 -0.14241698 0.024502363 0.040944876 -344.8252 0 887700 -344.8252 -344.8252 0.13464816 0.051488662 0.051676273 0.30077954 -344.8252 0 887800 -344.8252 -344.8252 -0.0021025679 -0.015578276 0.0043290394 0.0049415331 -344.8252 0 887900 -344.8252 -344.8252 -0.0011884951 -0.00057219565 -0.0018654697 -0.00112782 -344.8252 0 888000 -344.8252 -344.8252 -6.4801577e-08 1.3948932e-06 3.9582292e-06 -5.5475271e-06 -344.8252 0 888100 -344.8252 -344.8252 7.6292152e-08 2.8288584e-07 -4.4358214e-08 -9.6511714e-09 -344.8252 0 888200 -344.8252 -344.8252 4.5021964e-08 8.4915853e-08 4.9433758e-09 4.5206665e-08 -344.8252 0 888253 -344.8252 -344.8252 -2.3238288e-09 -3.3366933e-09 -5.6306116e-09 1.9958186e-09 -344.8252 0 Loop time of 25.5275 on 1 procs for 1210 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -344.819002641 -344.825201629 -344.825201629 Force two-norm initial, final = 1.26628 1.28271e-11 Force max component initial, final = 1.16149 6.90528e-12 Final line search alpha, max atom move = 1 6.90528e-12 Iterations, force evaluations = 1210 2420 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.175 | 23.175 | 23.175 | 0.0 | 90.78 Neigh | 0.4393 | 0.4393 | 0.4393 | 0.0 | 1.72 Comm | 0.53738 | 0.53738 | 0.53738 | 0.0 | 2.11 Output | 0.00044322 | 0.00044322 | 0.00044322 | 0.0 | 0.00 Modify | 0.022918 | 0.022918 | 0.022918 | 0.0 | 0.09 Other | | 1.353 | | | 5.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5878 ave 5878 max 5878 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35978 ave 35978 max 35978 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35978 Ave neighs/atom = 310.155 Neighbor list builds = 77 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 : 888253 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 888253 -344.93346 -344.93346 -177.88026 -153.4586 350.72928 -730.91147 -344.93346 0 888300 -344.93705 -344.93705 6.2668223 7.1659536 4.4820836 7.1524296 -344.93705 0 888400 -344.9372 -344.9372 -0.99446258 -2.768977 -1.9445565 1.7301457 -344.9372 0 888500 -344.93721 -344.93721 2.0166957 1.4147768 3.0200696 1.6152406 -344.93721 0 888600 -344.93721 -344.93721 -0.33033196 -0.274989 -0.19600624 -0.52000065 -344.93721 0 888700 -344.93721 -344.93721 0.33632357 0.35579215 0.65715431 -0.0039757613 -344.93721 0 888800 -344.93721 -344.93721 -0.31376911 -0.30859789 -0.38928301 -0.24342642 -344.93721 0 888900 -344.93721 -344.93721 -0.1065121 -0.15869252 -0.12146593 -0.039377853 -344.93721 0 889000 -344.93721 -344.93721 -0.26928473 -0.17436408 -0.24585856 -0.38763156 -344.93721 0 889100 -344.93721 -344.93721 -0.00030156445 -0.00058957333 -0.0011975229 0.00088240284 -344.93721 0 889200 -344.93721 -344.93721 -1.3446345e-06 1.6617334e-06 3.2981575e-06 -8.9937944e-06 -344.93721 0 889225 -344.93721 -344.93721 7.7052812e-06 -1.0508781e-06 1.5229081e-05 8.9376413e-06 -344.93721 0 Loop time of 20.5771 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 = -344.933459606 -344.937208979 -344.937208979 Force two-norm initial, final = 1.04651 2.19181e-08 Force max component initial, final = 0.896512 1.86717e-08 Final line search alpha, max atom move = 1 1.86717e-08 Iterations, force evaluations = 972 1944 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.53 | 18.53 | 18.53 | 0.0 | 90.05 Neigh | 0.60975 | 0.60975 | 0.60975 | 0.0 | 2.96 Comm | 0.56374 | 0.56374 | 0.56374 | 0.0 | 2.74 Output | 0.00040746 | 0.00040746 | 0.00040746 | 0.0 | 0.00 Modify | 0.02244 | 0.02244 | 0.02244 | 0.0 | 0.11 Other | | 0.8512 | | | 4.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5886 ave 5886 max 5886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 36022 ave 36022 max 36022 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 36022 Ave neighs/atom = 310.534 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 : 889225 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 889225 -345.00733 -345.00733 -103.5955 -271.34344 413.89724 -453.3403 -345.00733 0 889300 -345.00893 -345.00893 -16.907869 -5.9806946 -25.479174 -19.263738 -345.00893 0 889400 -345.00895 -345.00895 -2.584744 -4.6886961 -2.2407274 -0.82480842 -345.00895 0 889500 -345.00895 -345.00895 -0.15664777 1.0077815 0.025660602 -1.5033854 -345.00895 0 889600 -345.00895 -345.00895 0.0048377747 -0.012710201 -0.024349633 0.051573158 -345.00895 0 889700 -345.00895 -345.00895 -0.0010423085 -0.0069120285 -0.0062335984 0.010018701 -345.00895 0 889718 -345.00895 -345.00895 0.0049845821 0.0051954598 0.0013527448 0.0084055417 -345.00895 0 Loop time of 10.5522 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 = -345.007333988 -345.008947484 -345.008947484 Force two-norm initial, final = 0.840965 1.4883e-05 Force max component initial, final = 0.555945 1.03092e-05 Final line search alpha, max atom move = 1 1.03092e-05 Iterations, force evaluations = 493 986 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.3619 | 9.3619 | 9.3619 | 0.0 | 88.72 Neigh | 0.40949 | 0.40949 | 0.40949 | 0.0 | 3.88 Comm | 0.15274 | 0.15274 | 0.15274 | 0.0 | 1.45 Output | 0.020567 | 0.020567 | 0.020567 | 0.0 | 0.19 Modify | 0.041795 | 0.041795 | 0.041795 | 0.0 | 0.40 Other | | 0.5657 | | | 5.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5886 ave 5886 max 5886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 36054 ave 36054 max 36054 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 36054 Ave neighs/atom = 310.81 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 : 889718 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 889718 -345.03914 -345.03914 -42.590125 -383.57009 442.11366 -186.31395 -345.03914 0 889800 -345.03958 -345.03958 -9.078795 0.61604999 -14.412472 -13.439963 -345.03958 0 889900 -345.03959 -345.03959 0.80729014 -0.77419601 1.8263798 1.3696867 -345.03959 0 890000 -345.03959 -345.03959 0.2166806 0.083340799 -0.0059020649 0.57260307 -345.03959 0 890100 -345.03959 -345.03959 0.023958484 0.0058232451 0.052386232 0.013665975 -345.03959 0 890200 -345.03959 -345.03959 0.0056746525 0.0085084749 0.0026665285 0.005848954 -345.03959 0 890300 -345.03959 -345.03959 0.00017780716 0.00027004416 0.00019509974 6.8277569e-05 -345.03959 0 890400 -345.03959 -345.03959 4.9984809e-07 2.3720208e-08 -1.4359988e-06 2.9118229e-06 -345.03959 0 890500 -345.03959 -345.03959 2.0044069e-08 -1.1681411e-07 -3.2190956e-08 2.0913728e-07 -345.03959 0 890581 -345.03959 -345.03959 1.1136224e-09 1.6624828e-09 -2.8712251e-09 4.5496095e-09 -345.03959 0 Loop time of 18.0809 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 = -345.039143377 -345.039589514 -345.039589514 Force two-norm initial, final = 0.75719 8.7866e-12 Force max component initial, final = 0.542114 5.57895e-12 Final line search alpha, max atom move = 1 5.57895e-12 Iterations, force evaluations = 863 1726 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.312 | 16.312 | 16.312 | 0.0 | 90.22 Neigh | 0.44683 | 0.44683 | 0.44683 | 0.0 | 2.47 Comm | 0.42081 | 0.42081 | 0.42081 | 0.0 | 2.33 Output | 0.00028133 | 0.00028133 | 0.00028133 | 0.0 | 0.00 Modify | 0.0017645 | 0.0017645 | 0.0017645 | 0.0 | 0.01 Other | | 0.899 | | | 4.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5886 ave 5886 max 5886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 36054 ave 36054 max 36054 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 36054 Ave neighs/atom = 310.81 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 : 890581 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 890581 -345.03329 -345.03329 1.5649107 -483.69336 451.08465 37.303443 -345.03329 0 890600 -345.03352 -345.03352 -19.221809 -7.4853167 -42.349953 -7.8301555 -345.03352 0 890700 -345.03352 -345.03352 -0.14552278 0.078035527 -0.45559718 -0.059006684 -345.03352 0 890800 -345.03352 -345.03352 0.21873037 0.54968955 0.57379622 -0.46729466 -345.03352 0 890900 -345.03352 -345.03352 0.35303689 0.26758134 0.19124031 0.60028903 -345.03352 0 891000 -345.03352 -345.03352 0.014771614 -0.0090500562 -0.016474526 0.069839423 -345.03352 0 891100 -345.03352 -345.03352 -0.0095536489 -0.12188526 -0.075417229 0.16864155 -345.03352 0 891200 -345.03352 -345.03352 -0.0016665918 -0.0069883281 -0.010435588 0.01242414 -345.03352 0 891263 -345.03352 -345.03352 -0.0028873282 -0.015096647 -0.041992071 0.048426733 -345.03352 0 Loop time of 14.1338 on 1 procs for 682 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -345.033288902 -345.033521416 -345.033521416 Force two-norm initial, final = 0.812695 8.6394e-05 Force max component initial, final = 0.593074 5.93766e-05 Final line search alpha, max atom move = 1 5.93766e-05 Iterations, force evaluations = 682 1364 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.033 | 13.033 | 13.033 | 0.0 | 92.21 Neigh | 0.17473 | 0.17473 | 0.17473 | 0.0 | 1.24 Comm | 0.11721 | 0.11721 | 0.11721 | 0.0 | 0.83 Output | 0.008225 | 0.008225 | 0.008225 | 0.0 | 0.06 Modify | 0.02184 | 0.02184 | 0.02184 | 0.0 | 0.15 Other | | 0.7792 | | | 5.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5886 ave 5886 max 5886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 36054 ave 36054 max 36054 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 36054 Ave neighs/atom = 310.81 Neighbor list builds = 24 Dangerous builds = 15 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 891263 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 891263 -344.99841 -344.99841 50.597643 -507.04515 440.17739 218.66069 -344.99841 0 891300 -344.99895 -344.99895 2.22975 -5.4190742 -7.5499789 19.658303 -344.99895 0 891400 -344.99897 -344.99897 2.6620351 2.5963591 2.1549102 3.2348358 -344.99897 0 891500 -344.99898 -344.99898 -2.8649116 -0.22033376 -6.7441815 -1.6302195 -344.99898 0 891600 -344.99898 -344.99898 -0.17221396 0.01655182 -0.28117078 -0.25202293 -344.99898 0 891700 -344.99898 -344.99898 0.061918894 -0.087366854 -0.033513778 0.30663731 -344.99898 0 891800 -344.99898 -344.99898 -0.10597355 -0.053234468 -0.093319403 -0.17136678 -344.99898 0 891900 -344.99898 -344.99898 0.044031557 0.043704099 0.042700207 0.045690364 -344.99898 0 891955 -344.99898 -344.99898 -0.026176277 -0.067726162 0.044568412 -0.055371081 -344.99898 0 Loop time of 14.5693 on 1 procs for 692 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -344.998407615 -344.998976138 -344.998976138 Force two-norm initial, final = 0.870166 0.000132858 Force max component initial, final = 0.621707 8.30771e-05 Final line search alpha, max atom move = 1 8.30771e-05 Iterations, force evaluations = 692 1384 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.259 | 13.259 | 13.259 | 0.0 | 91.00 Neigh | 0.24461 | 0.24461 | 0.24461 | 0.0 | 1.68 Comm | 0.21753 | 0.21753 | 0.21753 | 0.0 | 1.49 Output | 0.00026488 | 0.00026488 | 0.00026488 | 0.0 | 0.00 Modify | 0.0014327 | 0.0014327 | 0.0014327 | 0.0 | 0.01 Other | | 0.8469 | | | 5.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5886 ave 5886 max 5886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 36054 ave 36054 max 36054 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 36054 Ave neighs/atom = 310.81 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 : 891955 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 891955 -344.94513 -344.94513 94.365997 -497.98538 422.18154 358.90183 -344.94513 0 892000 -344.9461 -344.9461 -20.234367 -48.216343 -22.71159 10.224832 -344.9461 0 892100 -344.94615 -344.94615 -2.5534226 -0.79487884 -3.5389421 -3.3264468 -344.94615 0 892200 -344.94615 -344.94615 0.042158884 0.36320486 0.30146572 -0.53819394 -344.94615 0 892300 -344.94615 -344.94615 -0.012908294 0.056084969 -0.035387882 -0.059421969 -344.94615 0 892317 -344.94615 -344.94615 -0.06151636 -0.066161542 -0.07651923 -0.041868308 -344.94615 0 Loop time of 7.88027 on 1 procs for 362 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -344.945126186 -344.946147266 -344.946147266 Force two-norm initial, final = 0.922976 0.000139101 Force max component initial, final = 0.610632 9.38106e-05 Final line search alpha, max atom move = 1 9.38106e-05 Iterations, force evaluations = 362 724 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.9039 | 6.9039 | 6.9039 | 0.0 | 87.61 Neigh | 0.4482 | 0.4482 | 0.4482 | 0.0 | 5.69 Comm | 0.14498 | 0.14498 | 0.14498 | 0.0 | 1.84 Output | 0.00015926 | 0.00015926 | 0.00015926 | 0.0 | 0.00 Modify | 0.00077677 | 0.00077677 | 0.00077677 | 0.0 | 0.01 Other | | 0.3823 | | | 4.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5886 ave 5886 max 5886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 36030 ave 36030 max 36030 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 36030 Ave neighs/atom = 310.603 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 : 892317 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 892317 -344.88381 -344.88381 111.23088 -469.17887 377.79812 425.0734 -344.88381 0 892400 -344.88507 -344.88507 -3.2101123 -21.238534 14.313493 -2.7052957 -344.88507 0 892500 -344.88508 -344.88508 0.13648701 -0.67614989 0.10741263 0.9781983 -344.88508 0 892600 -344.88508 -344.88508 0.52156592 0.39693789 -0.53932018 1.70708 -344.88508 0 892700 -344.88508 -344.88508 0.22041457 -0.25528665 0.053302858 0.86322751 -344.88508 0 892800 -344.88508 -344.88508 0.016100078 0.033984779 0.016179133 -0.0018636781 -344.88508 0 892900 -344.88508 -344.88508 -0.00030612545 0.015960079 -0.0038610021 -0.013017453 -344.88508 0 893000 -344.88508 -344.88508 -0.0029411193 -0.0015556589 -0.0094227615 0.0021550625 -344.88508 0 893049 -344.88508 -344.88508 -2.8707858e-06 -1.3722786e-05 -3.9366293e-05 4.4476721e-05 -344.88508 0 Loop time of 15.5663 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 = -344.883813641 -344.885082975 -344.885082975 Force two-norm initial, final = 0.916768 4.96338e-07 Force max component initial, final = 0.575362 1.12102e-07 Final line search alpha, max atom move = 1 1.12102e-07 Iterations, force evaluations = 732 1464 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.908 | 13.908 | 13.908 | 0.0 | 89.35 Neigh | 0.43533 | 0.43533 | 0.43533 | 0.0 | 2.80 Comm | 0.43017 | 0.43017 | 0.43017 | 0.0 | 2.76 Output | 0.0003221 | 0.0003221 | 0.0003221 | 0.0 | 0.00 Modify | 0.0015454 | 0.0015454 | 0.0015454 | 0.0 | 0.01 Other | | 0.7905 | | | 5.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5896 ave 5896 max 5896 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35982 ave 35982 max 35982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35982 Ave neighs/atom = 310.19 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 : 893049 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 893049 -344.82363 -344.82363 93.501114 -417.47611 303.90959 394.06986 -344.82363 0 893100 -344.82476 -344.82476 5.5922303 8.1865972 3.267006 5.3230875 -344.82476 0 893200 -344.82479 -344.82479 -0.37678792 -0.30917264 0.025210822 -0.84640195 -344.82479 0 893300 -344.82479 -344.82479 0.26962437 1.6711937 -0.25611824 -0.60620233 -344.82479 0 893400 -344.82479 -344.82479 -0.076637508 -0.088014102 -0.10520563 -0.036692798 -344.82479 0 893500 -344.82479 -344.82479 -0.0063173157 0.034497936 0.043225719 -0.096675603 -344.82479 0 893600 -344.82479 -344.82479 -0.01078397 -0.013314707 -0.00042966188 -0.018607542 -344.82479 0 893700 -344.82479 -344.82479 0.0015102846 0.0026243931 0.005981187 -0.0040747262 -344.82479 0 893800 -344.82479 -344.82479 1.868608e-05 0.0031608597 0.0011598208 -0.0042646223 -344.82479 0 893900 -344.82479 -344.82479 -4.0717027e-08 -1.5335969e-07 1.6252762e-07 -1.3131902e-07 -344.82479 0 894000 -344.82479 -344.82479 9.8329618e-08 1.1496941e-07 7.9819911e-08 1.0019953e-07 -344.82479 0 894060 -344.82479 -344.82479 -4.7184186e-09 -6.1287572e-09 -1.4347292e-08 6.3207937e-09 -344.82479 0 Loop time of 21.5455 on 1 procs for 1011 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -344.823634509 -344.824794332 -344.824794332 Force two-norm initial, final = 0.810334 2.2612e-11 Force max component initial, final = 0.512012 1.75931e-11 Final line search alpha, max atom move = 1 1.75931e-11 Iterations, force evaluations = 1011 2022 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.483 | 19.483 | 19.483 | 0.0 | 90.43 Neigh | 0.5571 | 0.5571 | 0.5571 | 0.0 | 2.59 Comm | 0.38307 | 0.38307 | 0.38307 | 0.0 | 1.78 Output | 0.00035596 | 0.00035596 | 0.00035596 | 0.0 | 0.00 Modify | 0.0021021 | 0.0021021 | 0.0021021 | 0.0 | 0.01 Other | | 1.12 | | | 5.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5889 ave 5889 max 5889 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35918 ave 35918 max 35918 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35918 Ave neighs/atom = 309.638 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 : 894060 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 894060 -344.77166 -344.77166 84.566302 -340.28223 240.54556 353.43558 -344.77166 0 894100 -344.77248 -344.77248 5.6530447 -2.105695 11.439377 7.6254523 -344.77248 0 894200 -344.77251 -344.77251 1.2305462 1.4392727 1.4629322 0.78943359 -344.77251 0 894300 -344.77251 -344.77251 0.4521551 0.81557539 1.66064 -1.1197501 -344.77251 0 894400 -344.77251 -344.77251 -0.14564293 -0.063019223 -0.10264346 -0.27126612 -344.77251 0 894500 -344.77251 -344.77251 0.12721721 0.17436294 0.18578277 0.021505908 -344.77251 0 894600 -344.77251 -344.77251 2.0346511e-05 8.3265743e-05 1.5600626e-05 -3.7826837e-05 -344.77251 0 894625 -344.77251 -344.77251 -1.0617413e-05 0.00014299651 -0.00015171508 -2.3133659e-05 -344.77251 0 Loop time of 12.1624 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 = -344.771657751 -344.772513439 -344.772513439 Force two-norm initial, final = 0.682439 3.12087e-07 Force max component initial, final = 0.433486 1.86068e-07 Final line search alpha, max atom move = 1 1.86068e-07 Iterations, force evaluations = 565 1130 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.93 | 10.93 | 10.93 | 0.0 | 89.86 Neigh | 0.3758 | 0.3758 | 0.3758 | 0.0 | 3.09 Comm | 0.17395 | 0.17395 | 0.17395 | 0.0 | 1.43 Output | 0.00021839 | 0.00021839 | 0.00021839 | 0.0 | 0.00 Modify | 0.001195 | 0.001195 | 0.001195 | 0.0 | 0.01 Other | | 0.6815 | | | 5.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5889 ave 5889 max 5889 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35890 ave 35890 max 35890 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35890 Ave neighs/atom = 309.397 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 : 894625 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 894625 -344.73297 -344.73297 64.41754 -239.88273 168.22518 264.91017 -344.73297 0 894700 -344.73343 -344.73343 1.1494054 1.4103588 1.408696 0.62916145 -344.73343 0 894800 -344.73344 -344.73344 -0.35638856 -0.82729542 -0.62187565 0.38000538 -344.73344 0 894900 -344.73344 -344.73344 -0.90048758 -0.12041415 -0.89923416 -1.6818144 -344.73344 0 895000 -344.73344 -344.73344 -0.20174404 -0.27301322 -0.10456176 -0.22765714 -344.73344 0 895100 -344.73344 -344.73344 0.034436449 0.072993093 0.072674063 -0.04235781 -344.73344 0 895200 -344.73344 -344.73344 0.00027344602 0.00061717654 0.00044969639 -0.00024653487 -344.73344 0 895300 -344.73344 -344.73344 2.8071234e-05 8.03959e-05 -3.85712e-06 7.6749208e-06 -344.73344 0 895333 -344.73344 -344.73344 2.4001572e-06 -3.9033848e-05 5.7786143e-05 -1.1551824e-05 -344.73344 0 Loop time of 14.826 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 = -344.732965872 -344.733442332 -344.733442332 Force two-norm initial, final = 0.494021 8.76709e-08 Force max component initial, final = 0.324938 7.08786e-08 Final line search alpha, max atom move = 1 7.08786e-08 Iterations, force evaluations = 708 1416 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.408 | 13.408 | 13.408 | 0.0 | 90.43 Neigh | 0.28436 | 0.28436 | 0.28436 | 0.0 | 1.92 Comm | 0.31111 | 0.31111 | 0.31111 | 0.0 | 2.10 Output | 0.00025082 | 0.00025082 | 0.00025082 | 0.0 | 0.00 Modify | 0.0014694 | 0.0014694 | 0.0014694 | 0.0 | 0.01 Other | | 0.8209 | | | 5.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5889 ave 5889 max 5889 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35894 ave 35894 max 35894 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35894 Ave neighs/atom = 309.431 Neighbor list builds = 38 Dangerous builds = 21 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 895333 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 895333 -344.71078 -344.71078 42.787752 -130.26781 101.96274 156.66832 -344.71078 0 895400 -344.71094 -344.71094 0.60595677 -1.7520557 4.6485389 -1.0786129 -344.71094 0 895500 -344.71095 -344.71095 -1.8503674 -0.96324558 -1.0409553 -3.5469014 -344.71095 0 895600 -344.71095 -344.71095 -0.087900277 0.26420568 0.052265957 -0.58017247 -344.71095 0 895700 -344.71095 -344.71095 -0.032639968 -0.023782315 -0.040722953 -0.033414636 -344.71095 0 895800 -344.71095 -344.71095 0.00024762832 -7.8051853e-06 0.00058308918 0.00016760096 -344.71095 0 895900 -344.71095 -344.71095 -3.4400929e-07 3.0357027e-06 -2.9823301e-06 -1.0854005e-06 -344.71095 0 896000 -344.71095 -344.71095 1.2322922e-08 7.8248926e-09 8.5108508e-09 2.0633024e-08 -344.71095 0 896020 -344.71095 -344.71095 6.9064031e-10 -1.7559617e-09 5.5890373e-10 3.2689789e-09 -344.71095 0 Loop time of 14.4026 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 = -344.71078129 -344.710947643 -344.710947643 Force two-norm initial, final = 0.2852 7.73451e-12 Force max component initial, final = 0.192182 4.00989e-12 Final line search alpha, max atom move = 1 4.00989e-12 Iterations, force evaluations = 687 1374 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.257 | 13.257 | 13.257 | 0.0 | 92.04 Neigh | 0.2903 | 0.2903 | 0.2903 | 0.0 | 2.02 Comm | 0.37512 | 0.37512 | 0.37512 | 0.0 | 2.60 Output | 0.00024605 | 0.00024605 | 0.00024605 | 0.0 | 0.00 Modify | 0.021844 | 0.021844 | 0.021844 | 0.0 | 0.15 Other | | 0.4585 | | | 3.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5889 ave 5889 max 5889 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35850 ave 35850 max 35850 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35850 Ave neighs/atom = 309.052 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 : 896020 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 896020 -344.70694 -344.70694 9.2220755 -23.934008 29.318382 22.281852 -344.70694 0 896100 -344.70695 -344.70695 -1.5379191 -0.92334647 0.13199143 -3.8224021 -344.70695 0 896200 -344.70695 -344.70695 -1.0966764 -1.5564763 -1.274242 -0.45931078 -344.70695 0 896300 -344.70695 -344.70695 1.2090117 1.4372974 1.2445295 0.94520823 -344.70695 0 896400 -344.70695 -344.70695 0.012595198 0.0025735439 0.044295018 -0.0090829677 -344.70695 0 896500 -344.70695 -344.70695 -0.0083627138 -0.0089013465 0.00046920823 -0.016656003 -344.70695 0 896518 -344.70695 -344.70695 0.0033827204 0.0033789253 0.0037551508 0.003014085 -344.70695 0 Loop time of 10.2996 on 1 procs for 498 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -344.706938842 -344.706954842 -344.706954842 Force two-norm initial, final = 0.0564981 7.46612e-06 Force max component initial, final = 0.0359659 4.60654e-06 Final line search alpha, max atom move = 1 4.60654e-06 Iterations, force evaluations = 498 996 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.3855 | 9.3855 | 9.3855 | 0.0 | 91.12 Neigh | 0.071399 | 0.071399 | 0.071399 | 0.0 | 0.69 Comm | 0.22719 | 0.22719 | 0.22719 | 0.0 | 2.21 Output | 0.00018215 | 0.00018215 | 0.00018215 | 0.0 | 0.00 Modify | 0.0010533 | 0.0010533 | 0.0010533 | 0.0 | 0.01 Other | | 0.6143 | | | 5.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5881 ave 5881 max 5881 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35866 ave 35866 max 35866 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35866 Ave neighs/atom = 309.19 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 : 896518 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 896518 -344.72169 -344.72169 -20.27561 87.309386 -53.303466 -94.832749 -344.72169 0 896600 -344.72176 -344.72176 2.0335472 0.17442536 7.8421132 -1.915897 -344.72176 0 896700 -344.72176 -344.72176 2.6610529 2.5562077 3.4322762 1.9946748 -344.72176 0 896800 -344.72176 -344.72176 0.050133229 0.28574299 0.27477995 -0.41012326 -344.72176 0 896900 -344.72176 -344.72176 0.022589156 0.030339702 0.35113576 -0.313708 -344.72176 0 897000 -344.72176 -344.72176 -0.0011307957 -0.0037496114 0.0043425853 -0.003985361 -344.72176 0 897100 -344.72176 -344.72176 -0.00025463405 -0.00022671055 0.00019761619 -0.0007348078 -344.72176 0 897200 -344.72176 -344.72176 -8.2603552e-06 3.1657967e-05 -6.5104177e-05 8.6651443e-06 -344.72176 0 897222 -344.72176 -344.72176 -8.9534017e-07 6.665928e-06 2.5863789e-06 -1.1938327e-05 -344.72176 0 Loop time of 14.8263 on 1 procs for 704 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -344.721689465 -344.721760442 -344.721760442 Force two-norm initial, final = 0.175116 1.76432e-08 Force max component initial, final = 0.116336 1.46456e-08 Final line search alpha, max atom move = 1 1.46456e-08 Iterations, force evaluations = 704 1408 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.604 | 13.604 | 13.604 | 0.0 | 91.75 Neigh | 0.19844 | 0.19844 | 0.19844 | 0.0 | 1.34 Comm | 0.22136 | 0.22136 | 0.22136 | 0.0 | 1.49 Output | 0.020652 | 0.020652 | 0.020652 | 0.0 | 0.14 Modify | 0.0015085 | 0.0015085 | 0.0015085 | 0.0 | 0.01 Other | | 0.7805 | | | 5.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5881 ave 5881 max 5881 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35850 ave 35850 max 35850 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35850 Ave neighs/atom = 309.052 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 : 897222 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 897222 -344.75397 -344.75397 -66.926523 179.60397 -137.8185 -242.56504 -344.75397 0 897300 -344.75431 -344.75431 7.1505837 6.0332654 12.681304 2.7371816 -344.75431 0 897400 -344.75432 -344.75432 -0.98926276 -0.39651715 -1.3429383 -1.2283328 -344.75432 0 897500 -344.75432 -344.75432 0.0067235956 -0.32545168 0.03847501 0.30714745 -344.75432 0 897600 -344.75432 -344.75432 0.14867317 0.31234257 0.26821197 -0.13453503 -344.75432 0 897700 -344.75432 -344.75432 0.19409985 0.11703332 0.2371521 0.22811414 -344.75432 0 897800 -344.75432 -344.75432 0.033357509 -0.019043784 0.055043105 0.064073207 -344.75432 0 897900 -344.75432 -344.75432 -0.0057750457 -0.012745546 -0.029427719 0.024848128 -344.75432 0 898000 -344.75432 -344.75432 0.00031270478 0.00053540397 2.7879871e-05 0.0003748305 -344.75432 0 898031 -344.75432 -344.75432 -5.2147623e-06 -9.490592e-06 -5.941408e-06 -2.1228706e-07 -344.75432 0 Loop time of 17.4021 on 1 procs for 809 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -344.753967173 -344.75431573 -344.75431573 Force two-norm initial, final = 0.414663 2.94641e-08 Force max component initial, final = 0.297559 1.16402e-08 Final line search alpha, max atom move = 1 1.16402e-08 Iterations, force evaluations = 809 1618 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.322 | 15.322 | 15.322 | 0.0 | 88.05 Neigh | 0.55579 | 0.55579 | 0.55579 | 0.0 | 3.19 Comm | 0.46071 | 0.46071 | 0.46071 | 0.0 | 2.65 Output | 0.0002923 | 0.0002923 | 0.0002923 | 0.0 | 0.00 Modify | 0.0017436 | 0.0017436 | 0.0017436 | 0.0 | 0.01 Other | | 1.061 | | | 6.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5880 ave 5880 max 5880 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35858 ave 35858 max 35858 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35858 Ave neighs/atom = 309.121 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 : 898031 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 898031 -344.80119 -344.80119 -74.303483 293.83645 -203.50149 -313.24541 -344.80119 0 898100 -344.80186 -344.80186 -0.70587501 1.890109 -2.5851544 -1.4225796 -344.80186 0 898200 -344.80187 -344.80187 -1.4189339 1.687027 -2.4461545 -3.4976742 -344.80187 0 898300 -344.80187 -344.80187 -0.043837916 0.046252678 0.089064836 -0.26683126 -344.80187 0 898400 -344.80187 -344.80187 -0.097365828 -0.19146606 -0.023923148 -0.076708274 -344.80187 0 898500 -344.80187 -344.80187 0.018122613 0.097915775 0.0038992971 -0.047447233 -344.80187 0 898539 -344.80187 -344.80187 -0.0033325045 -0.057725905 -0.02072163 0.068450021 -344.80187 0 Loop time of 10.7865 on 1 procs for 508 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -344.801191786 -344.801874945 -344.801874945 Force two-norm initial, final = 0.593781 0.000118927 Force max component initial, final = 0.384237 8.39688e-05 Final line search alpha, max atom move = 1 8.39688e-05 Iterations, force evaluations = 508 1016 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.9297 | 9.9297 | 9.9297 | 0.0 | 92.06 Neigh | 0.17118 | 0.17118 | 0.17118 | 0.0 | 1.59 Comm | 0.17741 | 0.17741 | 0.17741 | 0.0 | 1.64 Output | 0.00020218 | 0.00020218 | 0.00020218 | 0.0 | 0.00 Modify | 0.0010612 | 0.0010612 | 0.0010612 | 0.0 | 0.01 Other | | 0.5069 | | | 4.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5879 ave 5879 max 5879 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35862 ave 35862 max 35862 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35862 Ave neighs/atom = 309.155 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 : 898539 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 898539 -344.85928 -344.85928 -81.241563 396.59821 -266.15935 -374.16355 -344.85928 0 898600 -344.86026 -344.86026 -25.375571 -42.875973 -13.121592 -20.129148 -344.86026 0 898700 -344.86029 -344.86029 -0.88671147 -2.1658789 -2.2808299 1.7865745 -344.86029 0 898800 -344.8603 -344.8603 -0.23481677 -0.47528791 0.12587926 -0.35504167 -344.8603 0 898900 -344.8603 -344.8603 -0.1485261 0.060499648 -0.60992965 0.10385169 -344.8603 0 899000 -344.8603 -344.8603 -0.11621453 0.060682093 -0.078556359 -0.33076931 -344.8603 0 899100 -344.8603 -344.8603 -0.048347726 -0.030345014 -0.053542289 -0.061155875 -344.8603 0 899200 -344.8603 -344.8603 0.0078124109 0.019337046 0.012179497 -0.0080793105 -344.8603 0 899205 -344.8603 -344.8603 -0.016479063 -0.017322437 -0.026526489 -0.0055882643 -344.8603 0 Loop time of 14.2734 on 1 procs for 666 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -344.859279424 -344.860295461 -344.860295461 Force two-norm initial, final = 0.756546 3.95786e-05 Force max component initial, final = 0.48644 3.25408e-05 Final line search alpha, max atom move = 1 3.25408e-05 Iterations, force evaluations = 666 1332 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.643 | 12.643 | 12.643 | 0.0 | 88.57 Neigh | 0.54884 | 0.54884 | 0.54884 | 0.0 | 3.85 Comm | 0.36083 | 0.36083 | 0.36083 | 0.0 | 2.53 Output | 0.00026512 | 0.00026512 | 0.00026512 | 0.0 | 0.00 Modify | 0.0014355 | 0.0014355 | 0.0014355 | 0.0 | 0.01 Other | | 0.7194 | | | 5.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5878 ave 5878 max 5878 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35858 ave 35858 max 35858 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35858 Ave neighs/atom = 309.121 Neighbor list builds = 88 Dangerous builds = 52 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 899205 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 899205 -344.922 -344.922 -94.600011 444.8349 -327.85149 -400.78344 -344.922 0 899300 -344.9232 -344.9232 -1.9165174 0.093155458 -5.9606734 0.11796573 -344.9232 0 899400 -344.9232 -344.9232 0.44413613 0.018688002 1.3213629 -0.0076425021 -344.9232 0 899500 -344.9232 -344.9232 0.83210072 1.035735 1.2556698 0.20489732 -344.9232 0 899600 -344.9232 -344.9232 -0.042273467 -0.022385486 0.010647725 -0.11508264 -344.9232 0 899700 -344.9232 -344.9232 -0.018345462 -0.0057378871 -0.014966176 -0.034332324 -344.9232 0 899800 -344.9232 -344.9232 -0.0056490778 -0.0079754849 -0.0062439502 -0.0027277984 -344.9232 0 899900 -344.9232 -344.9232 -0.00046482716 -0.001080813 -0.0021035099 0.0017898414 -344.9232 0 899902 -344.9232 -344.9232 0.0053532675 0.0080229738 0.012420964 -0.0043841354 -344.9232 0 Loop time of 14.6333 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 = -344.921996353 -344.923204939 -344.923204939 Force two-norm initial, final = 0.850016 1.92699e-05 Force max component initial, final = 0.545587 1.52361e-05 Final line search alpha, max atom move = 1 1.52361e-05 Iterations, force evaluations = 697 1394 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.162 | 13.162 | 13.162 | 0.0 | 89.95 Neigh | 0.43305 | 0.43305 | 0.43305 | 0.0 | 2.96 Comm | 0.27503 | 0.27503 | 0.27503 | 0.0 | 1.88 Output | 0.00027919 | 0.00027919 | 0.00027919 | 0.0 | 0.00 Modify | 0.017744 | 0.017744 | 0.017744 | 0.0 | 0.12 Other | | 0.7448 | | | 5.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5886 ave 5886 max 5886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35870 ave 35870 max 35870 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35870 Ave neighs/atom = 309.224 Neighbor list builds = 62 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 899902 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 899902 -344.98102 -344.98102 -94.026106 484.79812 -389.47112 -377.40531 -344.98102 0 900000 -344.98214 -344.98214 8.8758752 4.2096842 30.663842 -8.2459003 -344.98214 0 900100 -344.98215 -344.98215 -0.052612206 -1.3065438 -1.8254768 2.974184 -344.98215 0 900200 -344.98215 -344.98215 -0.16085482 0.054123769 1.1218367 -1.6585249 -344.98215 0 900300 -344.98215 -344.98215 0.028151935 -0.0067763496 0.0099652989 0.081266855 -344.98215 0 900400 -344.98215 -344.98215 0.022873434 0.020032932 0.031333619 0.01725375 -344.98215 0 900440 -344.98215 -344.98215 -0.032556121 -0.043330497 0.0059223759 -0.060260244 -344.98215 0 Loop time of 11.7039 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 = -344.981021559 -344.982147335 -344.982147335 Force two-norm initial, final = 0.902712 9.38529e-05 Force max component initial, final = 0.594547 7.39085e-05 Final line search alpha, max atom move = 1 7.39085e-05 Iterations, force evaluations = 538 1076 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.259 | 10.259 | 10.259 | 0.0 | 87.65 Neigh | 0.62668 | 0.62668 | 0.62668 | 0.0 | 5.35 Comm | 0.19047 | 0.19047 | 0.19047 | 0.0 | 1.63 Output | 0.00021577 | 0.00021577 | 0.00021577 | 0.0 | 0.00 Modify | 0.0012171 | 0.0012171 | 0.0012171 | 0.0 | 0.01 Other | | 0.6266 | | | 5.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5878 ave 5878 max 5878 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35878 ave 35878 max 35878 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35878 Ave neighs/atom = 309.293 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 : 900440 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 900440 -345.02617 -345.02617 -72.624971 495.61161 -423.99274 -289.49379 -345.02617 0 900500 -345.02691 -345.02691 6.7560485 4.1351525 10.484926 5.648067 -345.02691 0 900600 -345.02694 -345.02694 -0.71548929 -1.2886278 -2.0370826 1.1792425 -345.02694 0 900700 -345.02694 -345.02694 -2.9847766 -2.2566312 -2.4892727 -4.2084258 -345.02694 0 900800 -345.02694 -345.02694 -0.41812776 -0.34374757 -0.41069808 -0.49993763 -345.02694 0 900900 -345.02694 -345.02694 -0.10239964 -0.16426106 -0.13595322 -0.0069846293 -345.02694 0 901000 -345.02694 -345.02694 -0.023782386 -0.045454096 -0.061210512 0.03531745 -345.02694 0 901061 -345.02694 -345.02694 0.034397979 0.047405991 0.052691417 0.0030965277 -345.02694 0 Loop time of 13.2489 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 = -345.026173253 -345.026936843 -345.026936843 Force two-norm initial, final = 0.881474 9.8891e-05 Force max component initial, final = 0.60775 6.46283e-05 Final line search alpha, max atom move = 1 6.46283e-05 Iterations, force evaluations = 621 1242 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.998 | 11.998 | 11.998 | 0.0 | 90.56 Neigh | 0.42016 | 0.42016 | 0.42016 | 0.0 | 3.17 Comm | 0.16583 | 0.16583 | 0.16583 | 0.0 | 1.25 Output | 0.020618 | 0.020618 | 0.020618 | 0.0 | 0.16 Modify | 0.017647 | 0.017647 | 0.017647 | 0.0 | 0.13 Other | | 0.6269 | | | 4.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5878 ave 5878 max 5878 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35878 ave 35878 max 35878 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35878 Ave neighs/atom = 309.293 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 : 901061 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 901061 -345.04668 -345.04668 -29.959547 485.59571 -445.57195 -129.9024 -345.04668 0 901100 -345.047 -345.047 -0.74025362 0.59950195 -3.2098649 0.38960206 -345.047 0 901200 -345.04701 -345.04701 -1.4773963 -1.3375526 -1.6015783 -1.493058 -345.04701 0 901300 -345.04701 -345.04701 1.8511006 1.204958 1.3037493 3.0445946 -345.04701 0 901400 -345.04701 -345.04701 0.20409178 0.64852641 0.73855972 -0.77481078 -345.04701 0 901500 -345.04701 -345.04701 0.026300819 0.051446147 0.042773925 -0.015317616 -345.04701 0 901600 -345.04701 -345.04701 -0.00025678345 0.00033316828 0.0092146822 -0.010318201 -345.04701 0 901700 -345.04701 -345.04701 -0.0014996395 -0.00265016 -0.0022186862 0.00036992784 -345.04701 0 901800 -345.04701 -345.04701 9.8321073e-06 3.3647033e-05 8.8750906e-06 -1.3025802e-05 -345.04701 0 901900 -345.04701 -345.04701 2.8914856e-09 6.62732e-09 -1.4181695e-09 3.4653064e-09 -345.04701 0 901954 -345.04701 -345.04701 3.4203519e-09 -1.235414e-08 1.1518409e-08 1.1096787e-08 -345.04701 0 Loop time of 18.5018 on 1 procs for 893 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -345.04667801 -345.047012287 -345.047012287 Force two-norm initial, final = 0.825271 2.75371e-11 Force max component initial, final = 0.595425 1.51424e-11 Final line search alpha, max atom move = 1 1.51424e-11 Iterations, force evaluations = 893 1786 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.254 | 17.254 | 17.254 | 0.0 | 93.25 Neigh | 0.12952 | 0.12952 | 0.12952 | 0.0 | 0.70 Comm | 0.25628 | 0.25628 | 0.25628 | 0.0 | 1.39 Output | 0.0003233 | 0.0003233 | 0.0003233 | 0.0 | 0.00 Modify | 0.0019574 | 0.0019574 | 0.0019574 | 0.0 | 0.01 Other | | 0.8602 | | | 4.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5878 ave 5878 max 5878 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35878 ave 35878 max 35878 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35878 Ave neighs/atom = 309.293 Neighbor list builds = 24 Dangerous builds = 15 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 901954 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 901954 -345.03274 -345.03274 25.720534 431.64575 -447.42144 92.937293 -345.03274 0 902000 -345.033 -345.033 5.3791898 7.7546992 6.9623031 1.420567 -345.033 0 902100 -345.033 -345.033 4.9818459 5.5393452 5.1935085 4.2126839 -345.033 0 902200 -345.03301 -345.03301 -0.28177969 -0.37748736 -0.492105 0.024253285 -345.03301 0 902300 -345.03301 -345.03301 -1.0437992 0.47907103 -1.1510946 -2.4593742 -345.03301 0 902400 -345.03301 -345.03301 -0.11979848 -0.20795929 0.025408893 -0.17684506 -345.03301 0 902500 -345.03301 -345.03301 -0.0003359003 -0.014944471 -0.0035155114 0.017452282 -345.03301 0 902600 -345.03301 -345.03301 0.0063647183 0.012744853 -0.0020165899 0.0083658914 -345.03301 0 902700 -345.03301 -345.03301 -2.5477313e-05 -3.6147117e-05 -1.5004112e-05 -2.5280709e-05 -345.03301 0 902709 -345.03301 -345.03301 2.0392039e-05 2.2404142e-05 2.2759756e-05 1.6012219e-05 -345.03301 0 Loop time of 15.6033 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 = -345.032741835 -345.033005831 -345.033005831 Force two-norm initial, final = 0.771945 4.3878e-08 Force max component initial, final = 0.5486 2.79165e-08 Final line search alpha, max atom move = 1 2.79165e-08 Iterations, force evaluations = 755 1510 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.396 | 14.396 | 14.396 | 0.0 | 92.27 Neigh | 0.17695 | 0.17695 | 0.17695 | 0.0 | 1.13 Comm | 0.16624 | 0.16624 | 0.16624 | 0.0 | 1.07 Output | 0.00033975 | 0.00033975 | 0.00033975 | 0.0 | 0.00 Modify | 0.0016272 | 0.0016272 | 0.0016272 | 0.0 | 0.01 Other | | 0.8617 | | | 5.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5878 ave 5878 max 5878 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35878 ave 35878 max 35878 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35878 Ave neighs/atom = 309.293 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 : 902709 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 902709 -344.97755 -344.97755 88.61957 336.08505 -433.17606 362.94972 -344.97755 0 902800 -344.97857 -344.97857 -9.9498673 -0.80374516 -13.084469 -15.961388 -344.97857 0 902900 -344.97858 -344.97858 -0.68633046 -0.78208415 -0.64851248 -0.62839474 -344.97858 0 903000 -344.97858 -344.97858 -0.040143774 0.44421696 0.075300972 -0.63994925 -344.97858 0 903100 -344.97858 -344.97858 -0.28613417 -0.42768921 -0.40476603 -0.025947272 -344.97858 0 903125 -344.97858 -344.97858 -0.0065924322 -0.017433827 -0.0071700349 0.0048265656 -344.97858 0 Loop time of 8.91729 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 = -344.977553768 -344.978582816 -344.978582816 Force two-norm initial, final = 0.817622 5.5019e-05 Force max component initial, final = 0.531146 2.13739e-05 Final line search alpha, max atom move = 1 2.13739e-05 Iterations, force evaluations = 416 832 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.9339 | 7.9339 | 7.9339 | 0.0 | 88.97 Neigh | 0.37712 | 0.37712 | 0.37712 | 0.0 | 4.23 Comm | 0.16836 | 0.16836 | 0.16836 | 0.0 | 1.89 Output | 0.00014329 | 0.00014329 | 0.00014329 | 0.0 | 0.00 Modify | 0.00085711 | 0.00085711 | 0.00085711 | 0.0 | 0.01 Other | | 0.4369 | | | 4.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5878 ave 5878 max 5878 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35874 ave 35874 max 35874 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35874 Ave neighs/atom = 309.259 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 : 903125 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 903125 -344.87973 -344.87973 155.17379 211.85104 -396.51799 650.18833 -344.87973 0 903200 -344.88252 -344.88252 -31.096614 -11.295546 -111.15036 29.15606 -344.88252 0 903300 -344.88256 -344.88256 1.2823851 3.8525086 4.387669 -4.3930223 -344.88256 0 903400 -344.88256 -344.88256 2.8340723 2.0114585 2.6439586 3.8467998 -344.88256 0 903500 -344.88256 -344.88256 -0.49982164 -1.6846484 1.250921 -1.0657375 -344.88256 0 903600 -344.88256 -344.88256 0.3800476 0.50149933 0.31279382 0.32584966 -344.88256 0 903700 -344.88256 -344.88256 -0.0082612617 -0.042796344 0.015628861 0.0023836979 -344.88256 0 903777 -344.88256 -344.88256 6.3472677e-06 5.4186416e-05 -2.0866743e-05 -1.4277871e-05 -344.88256 0 Loop time of 14.0239 on 1 procs for 652 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -344.879733781 -344.882559159 -344.882559159 Force two-norm initial, final = 0.998582 1.5732e-07 Force max component initial, final = 0.797308 6.64505e-08 Final line search alpha, max atom move = 1 6.64505e-08 Iterations, force evaluations = 652 1304 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.691 | 12.691 | 12.691 | 0.0 | 90.50 Neigh | 0.50919 | 0.50919 | 0.50919 | 0.0 | 3.63 Comm | 0.23072 | 0.23072 | 0.23072 | 0.0 | 1.65 Output | 0.00023603 | 0.00023603 | 0.00023603 | 0.0 | 0.00 Modify | 0.0014262 | 0.0014262 | 0.0014262 | 0.0 | 0.01 Other | | 0.5909 | | | 4.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5880 ave 5880 max 5880 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35882 ave 35882 max 35882 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35882 Ave neighs/atom = 309.328 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 : 903777 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 903777 -344.74397 -344.74397 214.14811 71.102791 -347.68291 919.02446 -344.74397 0 903800 -344.74873 -344.74873 -39.527366 -40.160207 -53.398809 -25.023083 -344.74873 0 903900 -344.74933 -344.74933 -1.9828381 -3.1220693 -3.0397172 0.21327215 -344.74933 0 904000 -344.74934 -344.74934 -0.86591212 -3.6207786 -0.57001051 1.5930528 -344.74934 0 904100 -344.74934 -344.74934 -1.2565789 -1.4309167 -0.12731848 -2.2115016 -344.74934 0 904200 -344.74934 -344.74934 -0.035330173 -0.016291503 -0.035232788 -0.054466228 -344.74934 0 904300 -344.74934 -344.74934 0.007246948 0.0025739232 0.017654824 0.0015120969 -344.74934 0 904400 -344.74934 -344.74934 -6.7908855e-05 0.0013035576 -0.0011432125 -0.00036407167 -344.74934 0 904500 -344.74934 -344.74934 -2.9312078e-05 -0.00035970144 -0.00022964884 0.00050141404 -344.74934 0 904600 -344.74934 -344.74934 4.3967557e-08 4.6387862e-08 7.7113992e-08 8.4008165e-09 -344.74934 0 904660 -344.74934 -344.74934 -8.7530367e-08 -1.556693e-07 -3.9975702e-08 -6.6946102e-08 -344.74934 0 Loop time of 18.8251 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 = -344.743968789 -344.749338072 -344.749338072 Force two-norm initial, final = 1.25441 2.14136e-10 Force max component initial, final = 1.12714 1.90967e-10 Final line search alpha, max atom move = 1 1.90967e-10 Iterations, force evaluations = 883 1766 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.838 | 16.838 | 16.838 | 0.0 | 89.45 Neigh | 0.64775 | 0.64775 | 0.64775 | 0.0 | 3.44 Comm | 0.45371 | 0.45371 | 0.45371 | 0.0 | 2.41 Output | 0.00032926 | 0.00032926 | 0.00032926 | 0.0 | 0.00 Modify | 0.022227 | 0.022227 | 0.022227 | 0.0 | 0.12 Other | | 0.8628 | | | 4.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5881 ave 5881 max 5881 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35870 ave 35870 max 35870 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35870 Ave neighs/atom = 309.224 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 : 904660 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 904660 -344.5798 -344.5798 270.35687 -54.249082 -293.85941 1159.1791 -344.5798 0 904700 -344.58744 -344.58744 89.844972 99.629978 21.462431 148.44251 -344.58744 0 904800 -344.58782 -344.58782 3.9545075 -6.480347 15.825685 2.5181842 -344.58782 0 904900 -344.58783 -344.58783 0.71385222 0.62274128 -0.26798237 1.7867977 -344.58783 0 905000 -344.58783 -344.58783 0.68018148 0.68759909 0.6338394 0.71910594 -344.58783 0 905100 -344.58783 -344.58783 0.01025435 0.012978163 0.0048611534 0.012923732 -344.58783 0 905200 -344.58783 -344.58783 5.3206227e-05 5.1419577e-05 2.8415468e-05 7.9783636e-05 -344.58783 0 905300 -344.58783 -344.58783 6.7679528e-08 -2.1192612e-07 1.1105019e-06 -6.9553719e-07 -344.58783 0 905400 -344.58783 -344.58783 -1.6672544e-08 -6.701968e-08 8.7739411e-08 -7.0737364e-08 -344.58783 0 905435 -344.58783 -344.58783 1.1100541e-09 3.4758166e-09 3.4263062e-09 -3.5719606e-09 -344.58783 0 Loop time of 16.7795 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 = -344.579802463 -344.587829634 -344.587829634 Force two-norm initial, final = 1.52636 2.02334e-11 Force max component initial, final = 1.42201 4.4787e-12 Final line search alpha, max atom move = 1 4.4787e-12 Iterations, force evaluations = 775 1550 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.976 | 14.976 | 14.976 | 0.0 | 89.25 Neigh | 0.63651 | 0.63651 | 0.63651 | 0.0 | 3.79 Comm | 0.28404 | 0.28404 | 0.28404 | 0.0 | 1.69 Output | 0.00028443 | 0.00028443 | 0.00028443 | 0.0 | 0.00 Modify | 0.0016773 | 0.0016773 | 0.0016773 | 0.0 | 0.01 Other | | 0.8812 | | | 5.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5890 ave 5890 max 5890 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35878 ave 35878 max 35878 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35878 Ave neighs/atom = 309.293 Neighbor list builds = 101 Dangerous builds = 69 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 905435 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 905435 -344.39864 -344.39864 317.94402 -144.40961 -232.24313 1330.4848 -344.39864 0 905500 -344.40848 -344.40848 -1.0957609 -103.65374 53.346547 47.019908 -344.40848 0 905600 -344.40875 -344.40875 -1.8103656 -3.2886817 -1.0422023 -1.1002129 -344.40875 0 905700 -344.40876 -344.40876 0.3944666 4.6000506 2.3556551 -5.7723059 -344.40876 0 905800 -344.40876 -344.40876 0.2499179 1.0435505 -0.34292551 0.049128708 -344.40876 0 905893 -344.40876 -344.40876 -0.021852993 -0.044103155 -0.017428175 -0.0040276504 -344.40876 0 Loop time of 9.99949 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 = -344.398643937 -344.408757933 -344.408757933 Force two-norm initial, final = 1.73162 9.10301e-05 Force max component initial, final = 1.63261 5.41461e-05 Final line search alpha, max atom move = 1 5.41461e-05 Iterations, force evaluations = 458 916 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.7051 | 8.7051 | 8.7051 | 0.0 | 87.06 Neigh | 0.48283 | 0.48283 | 0.48283 | 0.0 | 4.83 Comm | 0.19425 | 0.19425 | 0.19425 | 0.0 | 1.94 Output | 0.00013781 | 0.00013781 | 0.00013781 | 0.0 | 0.00 Modify | 0.00098848 | 0.00098848 | 0.00098848 | 0.0 | 0.01 Other | | 0.6162 | | | 6.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5890 ave 5890 max 5890 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35842 ave 35842 max 35842 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35842 Ave neighs/atom = 308.983 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 : 905893 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 905893 -344.21175 -344.21175 330.10816 -230.47988 -179.3174 1400.1218 -344.21175 0 905900 -344.21918 -344.21918 -84.506168 -384.04473 143.82685 -13.300623 -344.21918 0 906000 -344.22263 -344.22263 -52.899872 -49.007406 -57.599472 -52.092736 -344.22263 0 906100 -344.22268 -344.22268 8.0246468 4.3492832 11.163371 8.5612867 -344.22268 0 906200 -344.22268 -344.22268 0.0865681 0.13378596 1.0890276 -0.96310927 -344.22268 0 906300 -344.22269 -344.22269 0.053384703 0.0022545129 0.15031105 0.0075885477 -344.22269 0 906400 -344.22269 -344.22269 0.021991392 -0.021212174 0.11829688 -0.031110533 -344.22269 0 906500 -344.22269 -344.22269 0.051079114 0.0030394069 0.16519031 -0.014992376 -344.22269 0 906600 -344.22269 -344.22269 0.13094243 -0.0029376411 -0.11231781 0.50808273 -344.22269 0 906700 -344.22269 -344.22269 0.0006958566 0.0075226899 -0.0092011364 0.0037660162 -344.22269 0 906800 -344.22269 -344.22269 3.0120111e-05 6.5063485e-05 4.1741439e-05 -1.644459e-05 -344.22269 0 906818 -344.22269 -344.22269 1.5652446e-05 1.4967976e-05 9.9590606e-06 2.2030301e-05 -344.22269 0 Loop time of 19.6074 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 = -344.211747611 -344.222685067 -344.222685067 Force two-norm initial, final = 1.82341 3.9577e-08 Force max component initial, final = 1.71866 2.70369e-08 Final line search alpha, max atom move = 1 2.70369e-08 Iterations, force evaluations = 925 1850 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.286 | 17.286 | 17.286 | 0.0 | 88.16 Neigh | 0.75527 | 0.75527 | 0.75527 | 0.0 | 3.85 Comm | 0.49287 | 0.49287 | 0.49287 | 0.0 | 2.51 Output | 0.00036502 | 0.00036502 | 0.00036502 | 0.0 | 0.00 Modify | 0.022349 | 0.022349 | 0.022349 | 0.0 | 0.11 Other | | 1.051 | | | 5.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5890 ave 5890 max 5890 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35803 ave 35803 max 35803 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35803 Ave neighs/atom = 308.647 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 : 906818 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 906818 -344.02807 -344.02807 328.02449 -287.37718 -139.06713 1410.5178 -344.02807 0 906900 -344.03855 -344.03855 -72.558774 -76.045878 -37.305285 -104.32516 -344.03855 0 907000 -344.03882 -344.03882 9.7931165 -9.2357365 9.1898716 29.425214 -344.03882 0 907100 -344.03884 -344.03884 1.857068 -2.0529245 4.7546498 2.8694786 -344.03884 0 907200 -344.03884 -344.03884 0.072596507 0.051627135 0.10993767 0.056224713 -344.03884 0 907300 -344.03884 -344.03884 0.66504286 0.60185657 0.20453353 1.1887385 -344.03884 0 907400 -344.03884 -344.03884 0.003902142 -0.091938481 -0.16956164 0.27320654 -344.03884 0 907500 -344.03884 -344.03884 -0.0030594941 0.0056641063 -0.0083438045 -0.0064987842 -344.03884 0 907600 -344.03884 -344.03884 -0.0010817641 0.00032611399 -0.0010700861 -0.0025013201 -344.03884 0 907700 -344.03884 -344.03884 -1.7688472e-05 -0.00034267234 -0.00010275085 0.00039235777 -344.03884 0 907800 -344.03884 -344.03884 0.00013108642 8.7764602e-05 0.00023248651 7.3008161e-05 -344.03884 0 907867 -344.03884 -344.03884 0.00019381682 0.00031624126 0.00060696073 -0.00034175153 -344.03884 0 Loop time of 23.2916 on 1 procs for 1049 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -344.028072128 -344.038838581 -344.038838581 Force two-norm initial, final = 1.84218 9.50314e-07 Force max component initial, final = 1.73206 7.4558e-07 Final line search alpha, max atom move = 1 7.4558e-07 Iterations, force evaluations = 1049 2098 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.812 | 19.812 | 19.812 | 0.0 | 85.06 Neigh | 1.7687 | 1.7687 | 1.7687 | 0.0 | 7.59 Comm | 0.41868 | 0.41868 | 0.41868 | 0.0 | 1.80 Output | 0.020704 | 0.020704 | 0.020704 | 0.0 | 0.09 Modify | 0.0022058 | 0.0022058 | 0.0022058 | 0.0 | 0.01 Other | | 1.27 | | | 5.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5890 ave 5890 max 5890 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35775 ave 35775 max 35775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35775 Ave neighs/atom = 308.405 Neighbor list builds = 256 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 : 907867 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 907867 -344.02539 -344.02539 16.580813 -4.1537166 -41.228413 95.124568 -344.02539 0 907900 -344.02544 -344.02544 -8.4586688 -22.56998 6.0096772 -8.8157041 -344.02544 0 908000 -344.02545 -344.02545 -2.5740747 -1.8253958 -4.4568959 -1.4399324 -344.02545 0 908100 -344.02545 -344.02545 0.040171301 0.080113891 0.049727098 -0.0093270855 -344.02545 0 908200 -344.02545 -344.02545 -0.012759472 0.0066833726 0.011066881 -0.056028671 -344.02545 0 908300 -344.02545 -344.02545 -0.00020488164 -0.00035139549 -5.7663222e-05 -0.0002055862 -344.02545 0 908400 -344.02545 -344.02545 4.7568861e-08 6.448065e-07 -9.9590468e-07 4.9380476e-07 -344.02545 0 908494 -344.02545 -344.02545 1.8722019e-08 6.2627275e-08 3.120938e-08 -3.7670597e-08 -344.02545 0 Loop time of 12.93 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 = -344.025394407 -344.025448333 -344.025448333 Force two-norm initial, final = 0.131841 1.02136e-10 Force max component initial, final = 0.116854 7.69353e-11 Final line search alpha, max atom move = 1 7.69353e-11 Iterations, force evaluations = 627 1254 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.9 | 11.9 | 11.9 | 0.0 | 92.04 Neigh | 0.13735 | 0.13735 | 0.13735 | 0.0 | 1.06 Comm | 0.19497 | 0.19497 | 0.19497 | 0.0 | 1.51 Output | 0.00022221 | 0.00022221 | 0.00022221 | 0.0 | 0.00 Modify | 0.0013225 | 0.0013225 | 0.0013225 | 0.0 | 0.01 Other | | 0.6959 | | | 5.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5890 ave 5890 max 5890 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35759 ave 35759 max 35759 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35759 Ave neighs/atom = 308.267 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 : 908494 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 908494 -343.8404 -343.8404 309.48019 -314.52899 -119.29608 1362.2656 -343.8404 0 908500 -343.84701 -343.84701 95.465129 108.51087 76.702787 101.18173 -343.84701 0 908600 -343.85017 -343.85017 -26.616896 -9.5801346 -9.3406512 -60.929902 -343.85017 0 908700 -343.85024 -343.85024 0.64525478 -0.90165075 -0.68427735 3.5216924 -343.85024 0 908800 -343.85025 -343.85025 0.62861359 -0.069766947 0.00089747751 1.9547102 -343.85025 0 908900 -343.85025 -343.85025 0.1205737 -0.15983004 -0.26785664 0.78940779 -343.85025 0 909000 -343.85025 -343.85025 0.36770336 1.1944459 0.20138396 -0.29271976 -343.85025 0 909100 -343.85025 -343.85025 0.076278163 0.18365527 0.026487864 0.018691357 -343.85025 0 909200 -343.85025 -343.85025 0.064233533 0.11321146 0.0139247 0.065564436 -343.85025 0 909300 -343.85025 -343.85025 0.00051661459 0.00050468891 0.00048605104 0.00055910383 -343.85025 0 909400 -343.85025 -343.85025 1.869491e-07 3.7430293e-06 -3.6705758e-06 4.8839386e-07 -343.85025 0 909500 -343.85025 -343.85025 1.0065221e-08 5.7727562e-08 -1.4155437e-08 -1.3376461e-08 -343.85025 0 909532 -343.85025 -343.85025 -2.0970272e-08 -1.5441657e-08 -2.4284866e-08 -2.3184294e-08 -343.85025 0 Loop time of 23.0251 on 1 procs for 1038 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.840397827 -343.850248567 -343.850248567 Force two-norm initial, final = 1.7864 6.12567e-11 Force max component initial, final = 1.67349 2.98427e-11 Final line search alpha, max atom move = 1 2.98427e-11 Iterations, force evaluations = 1038 2076 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.687 | 19.687 | 19.687 | 0.0 | 85.50 Neigh | 1.6536 | 1.6536 | 1.6536 | 0.0 | 7.18 Comm | 0.53115 | 0.53115 | 0.53115 | 0.0 | 2.31 Output | 0.00038791 | 0.00038791 | 0.00038791 | 0.0 | 0.00 Modify | 0.0021858 | 0.0021858 | 0.0021858 | 0.0 | 0.01 Other | | 1.151 | | | 5.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5890 ave 5890 max 5890 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35751 ave 35751 max 35751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35751 Ave neighs/atom = 308.198 Neighbor list builds = 238 Dangerous builds = 164 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 909532 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 909532 -343.68276 -343.68276 280.59999 -330.13184 -85.77156 1257.7034 -343.68276 0 909600 -343.69073 -343.69073 -17.11417 -0.62562414 9.7936133 -60.510499 -343.69073 0 909700 -343.69096 -343.69096 -1.6012621 0.20377292 -1.183924 -3.8236352 -343.69096 0 909800 -343.69096 -343.69096 1.1148079 0.30218431 1.0845108 1.9577285 -343.69096 0 909900 -343.69096 -343.69096 -2.4849561 -2.8729005 -1.8212127 -2.7607552 -343.69096 0 910000 -343.69096 -343.69096 0.22041995 0.29886709 0.17713417 0.18525859 -343.69096 0 910100 -343.69096 -343.69096 -0.17395906 -0.25237358 -0.19083321 -0.078670395 -343.69096 0 910140 -343.69096 -343.69096 -0.019995479 -0.021539596 0.015329886 -0.053776729 -343.69096 0 Loop time of 13.2035 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 = -343.682762366 -343.690961912 -343.690961912 Force two-norm initial, final = 1.65742 7.67091e-05 Force max component initial, final = 1.54563 6.60797e-05 Final line search alpha, max atom move = 1 6.60797e-05 Iterations, force evaluations = 608 1216 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.712 | 11.712 | 11.712 | 0.0 | 88.70 Neigh | 0.68239 | 0.68239 | 0.68239 | 0.0 | 5.17 Comm | 0.32241 | 0.32241 | 0.32241 | 0.0 | 2.44 Output | 0.000211 | 0.000211 | 0.000211 | 0.0 | 0.00 Modify | 0.0012488 | 0.0012488 | 0.0012488 | 0.0 | 0.01 Other | | 0.4857 | | | 3.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5889 ave 5889 max 5889 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35736 ave 35736 max 35736 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35736 Ave neighs/atom = 308.069 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 : 910140 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 910140 -343.54509 -343.54509 254.27175 -298.34571 -57.769616 1118.9306 -343.54509 0 910200 -343.55129 -343.55129 -89.657579 -150.60795 -20.946822 -97.417965 -343.55129 0 910300 -343.55146 -343.55146 -10.300475 -9.4245324 -6.248097 -15.228794 -343.55146 0 910400 -343.55147 -343.55147 -1.7118607 -1.4716895 -0.51954299 -3.1443497 -343.55147 0 910500 -343.55148 -343.55148 -0.18419692 0.51093365 -0.82682965 -0.23669477 -343.55148 0 910600 -343.55148 -343.55148 -0.025600198 0.10964092 -0.0029143591 -0.18352715 -343.55148 0 910700 -343.55148 -343.55148 -0.00014232484 -0.021807457 -0.014981603 0.036362086 -343.55148 0 910800 -343.55148 -343.55148 -0.0025567218 -0.0098751127 0.0067854327 -0.0045804852 -343.55148 0 910900 -343.55148 -343.55148 -2.8808451e-06 4.7839582e-05 4.0275285e-05 -9.6757403e-05 -343.55148 0 911000 -343.55148 -343.55148 -6.9606572e-08 -1.1380719e-08 -1.3840264e-07 -5.9036355e-08 -343.55148 0 911064 -343.55148 -343.55148 -2.6249605e-09 4.0594221e-10 -6.7053756e-10 -7.6102862e-09 -343.55148 0 Loop time of 20.4788 on 1 procs for 924 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.545094618 -343.551476092 -343.551476092 Force two-norm initial, final = 1.47392 1.3754e-11 Force max component initial, final = 1.37557 9.35498e-12 Final line search alpha, max atom move = 1 9.35498e-12 Iterations, force evaluations = 924 1848 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.79 | 17.79 | 17.79 | 0.0 | 86.87 Neigh | 1.4403 | 1.4403 | 1.4403 | 0.0 | 7.03 Comm | 0.42839 | 0.42839 | 0.42839 | 0.0 | 2.09 Output | 0.00034976 | 0.00034976 | 0.00034976 | 0.0 | 0.00 Modify | 0.00193 | 0.00193 | 0.00193 | 0.0 | 0.01 Other | | 0.818 | | | 3.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5880 ave 5880 max 5880 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35752 ave 35752 max 35752 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35752 Ave neighs/atom = 308.207 Neighbor list builds = 218 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 : 911064 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 911064 -343.42957 -343.42957 220.81294 -250.34948 -37.649937 950.43823 -343.42957 0 911100 -343.43391 -343.43391 -38.289764 -134.2438 51.388775 -32.01427 -343.43391 0 911200 -343.43413 -343.43413 -3.1604147 -10.454698 -4.4369012 5.4103548 -343.43413 0 911300 -343.43413 -343.43413 -1.5002901 0.07924775 -1.3419039 -3.2382142 -343.43413 0 911400 -343.43413 -343.43413 2.455891 3.1937916 0.53697585 3.6369055 -343.43413 0 911500 -343.43413 -343.43413 -0.1796575 -0.23287909 -0.30827088 0.0021774745 -343.43413 0 911600 -343.43413 -343.43413 0.035262043 -0.00017397497 0.041874241 0.064085862 -343.43413 0 911663 -343.43413 -343.43413 -0.0022581089 0.010446825 -0.0025280494 -0.014693102 -343.43413 0 Loop time of 12.8727 on 1 procs for 599 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.429570056 -343.434133011 -343.434133011 Force two-norm initial, final = 1.25008 2.92168e-05 Force max component initial, final = 1.16882 1.8068e-05 Final line search alpha, max atom move = 1 1.8068e-05 Iterations, force evaluations = 599 1198 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.387 | 11.387 | 11.387 | 0.0 | 88.46 Neigh | 0.5994 | 0.5994 | 0.5994 | 0.0 | 4.66 Comm | 0.26772 | 0.26772 | 0.26772 | 0.0 | 2.08 Output | 0.00021839 | 0.00021839 | 0.00021839 | 0.0 | 0.00 Modify | 0.017526 | 0.017526 | 0.017526 | 0.0 | 0.14 Other | | 0.6012 | | | 4.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5879 ave 5879 max 5879 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35730 ave 35730 max 35730 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35730 Ave neighs/atom = 308.017 Neighbor list builds = 88 Dangerous builds = 55 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 911663 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 911663 -343.33755 -343.33755 177.40063 -205.0831 -25.339469 762.62445 -343.33755 0 911700 -343.34031 -343.34031 -6.3534803 -41.662122 22.69114 -0.089459731 -343.34031 0 911800 -343.34047 -343.34047 -5.6977265 -7.9852859 -1.1229951 -7.9848984 -343.34047 0 911900 -343.34048 -343.34048 0.80601155 0.69894624 0.88779806 0.83129036 -343.34048 0 912000 -343.34048 -343.34048 0.4948886 0.48714108 0.40809866 0.58942605 -343.34048 0 912100 -343.34048 -343.34048 -0.59657803 -0.41190718 -0.60889283 -0.76893409 -343.34048 0 912200 -343.34048 -343.34048 0.23200252 0.41534578 0.33492716 -0.054265377 -343.34048 0 912300 -343.34048 -343.34048 0.0030690297 0.11088344 0.076485044 -0.1781614 -343.34048 0 912400 -343.34048 -343.34048 0.081806148 0.17798649 -0.14523174 0.21266369 -343.34048 0 912500 -343.34048 -343.34048 0.03544935 0.018084644 0.039452395 0.048811009 -343.34048 0 912600 -343.34048 -343.34048 0.0068590337 0.00069152502 0.023077762 -0.0031921865 -343.34048 0 912700 -343.34048 -343.34048 0.0020718228 0.0026288242 0.0016308325 0.0019558118 -343.34048 0 912800 -343.34048 -343.34048 1.1283754e-06 -2.0641903e-06 2.500797e-06 2.9485194e-06 -343.34048 0 912900 -343.34048 -343.34048 -1.336023e-08 6.0654861e-09 -2.7608649e-08 -1.8537527e-08 -343.34048 0 912955 -343.34048 -343.34048 2.0464749e-08 1.1163333e-08 2.4568752e-08 2.5662161e-08 -343.34048 0 Loop time of 27.4008 on 1 procs for 1292 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.337550563 -343.340477046 -343.340477046 Force two-norm initial, final = 1.00392 4.89095e-11 Force max component initial, final = 0.938122 3.15663e-11 Final line search alpha, max atom move = 1 3.15663e-11 Iterations, force evaluations = 1292 2584 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.866 | 24.866 | 24.866 | 0.0 | 90.75 Neigh | 0.60281 | 0.60281 | 0.60281 | 0.0 | 2.20 Comm | 0.46575 | 0.46575 | 0.46575 | 0.0 | 1.70 Output | 0.020829 | 0.020829 | 0.020829 | 0.0 | 0.08 Modify | 0.023064 | 0.023064 | 0.023064 | 0.0 | 0.08 Other | | 1.423 | | | 5.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5878 ave 5878 max 5878 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35754 ave 35754 max 35754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35754 Ave neighs/atom = 308.224 Neighbor list builds = 94 Dangerous builds = 63 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 912955 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 912955 -343.2698 -343.2698 131.96421 -149.96367 -16.057226 561.91352 -343.2698 0 913000 -343.27136 -343.27136 2.5543072 0.97946599 -0.099522729 6.7829784 -343.27136 0 913100 -343.2714 -343.2714 -2.6148067 -6.6751731 -4.4926768 3.3234298 -343.2714 0 913200 -343.27141 -343.27141 -1.9296287 -0.062286634 -1.8669653 -3.859634 -343.27141 0 913300 -343.27141 -343.27141 -0.73434742 -0.44931808 -1.3703885 -0.38333562 -343.27141 0 913400 -343.27141 -343.27141 0.037672766 0.12234972 0.46190638 -0.4712378 -343.27141 0 913500 -343.27141 -343.27141 0.16790889 0.05667479 0.19610673 0.25094515 -343.27141 0 913592 -343.27141 -343.27141 0.001209739 0.038964264 0.032096352 -0.067431398 -343.27141 0 Loop time of 14.3172 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 = -343.269803928 -343.271406585 -343.271406585 Force two-norm initial, final = 0.739296 0.000120237 Force max component initial, final = 0.691387 8.29665e-05 Final line search alpha, max atom move = 1 8.29665e-05 Iterations, force evaluations = 637 1274 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.325 | 12.325 | 12.325 | 0.0 | 86.09 Neigh | 1.0065 | 1.0065 | 1.0065 | 0.0 | 7.03 Comm | 0.38194 | 0.38194 | 0.38194 | 0.0 | 2.67 Output | 0.00028133 | 0.00028133 | 0.00028133 | 0.0 | 0.00 Modify | 0.0014012 | 0.0014012 | 0.0014012 | 0.0 | 0.01 Other | | 0.6017 | | | 4.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5878 ave 5878 max 5878 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35774 ave 35774 max 35774 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35774 Ave neighs/atom = 308.397 Neighbor list builds = 154 Dangerous builds = 98 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 913592 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 913592 -343.22696 -343.22696 76.388191 -103.06487 -10.039779 342.26922 -343.22696 0 913600 -343.22742 -343.22742 59.09173 -114.09377 166.30866 125.0603 -343.22742 0 913700 -343.2276 -343.2276 4.8914691 6.7627121 5.5790855 2.3326096 -343.2276 0 913800 -343.2276 -343.2276 0.65765008 -1.4853666 1.3150764 2.1432404 -343.2276 0 913900 -343.2276 -343.2276 -0.30264717 -0.011755627 0.67074967 -1.5669355 -343.2276 0 914000 -343.2276 -343.2276 0.008315593 -0.0098110053 0.033972865 0.00078491973 -343.2276 0 914100 -343.2276 -343.2276 0.0059486736 0.00035705872 0.0206686 -0.0031796382 -343.2276 0 914200 -343.2276 -343.2276 0.0095887698 -0.0013708837 -0.011742681 0.041879874 -343.2276 0 914300 -343.2276 -343.2276 4.8256877e-05 -8.4223652e-05 0.00043153128 -0.000202537 -343.2276 0 914400 -343.2276 -343.2276 4.4319385e-06 1.103214e-05 -1.6410112e-06 3.9046868e-06 -343.2276 0 914460 -343.2276 -343.2276 -1.2585596e-07 -1.5858415e-07 2.1980455e-07 -4.3878827e-07 -343.2276 0 Loop time of 18.2025 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 = -343.22695762 -343.227602561 -343.227602561 Force two-norm initial, final = 0.455463 6.88285e-10 Force max component initial, final = 0.421209 5.39979e-10 Final line search alpha, max atom move = 1 5.39979e-10 Iterations, force evaluations = 868 1736 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.545 | 16.545 | 16.545 | 0.0 | 90.90 Neigh | 0.38265 | 0.38265 | 0.38265 | 0.0 | 2.10 Comm | 0.28536 | 0.28536 | 0.28536 | 0.0 | 1.57 Output | 0.016642 | 0.016642 | 0.016642 | 0.0 | 0.09 Modify | 0.04256 | 0.04256 | 0.04256 | 0.0 | 0.23 Other | | 0.9299 | | | 5.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5878 ave 5878 max 5878 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35778 ave 35778 max 35778 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35778 Ave neighs/atom = 308.431 Neighbor list builds = 52 Dangerous builds = 28 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 914460 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 914460 -343.20909 -343.20909 40.106708 -37.300056 -0.95091929 158.5711 -343.20909 0 914500 -343.20921 -343.20921 -11.141242 -7.9574223 -18.118773 -7.3475325 -343.20921 0 914600 -343.20922 -343.20922 -0.09504072 -1.0959268 0.10874889 0.7020557 -343.20922 0 914700 -343.20922 -343.20922 0.042741122 0.014099127 -0.19584067 0.30996491 -343.20922 0 914800 -343.20922 -343.20922 -0.055522903 -0.14005916 -0.087875176 0.061365627 -343.20922 0 914900 -343.20922 -343.20922 0.072000974 0.086013107 0.11709985 0.012889962 -343.20922 0 915000 -343.20922 -343.20922 0.007538555 0.015430511 0.013463457 -0.0062783027 -343.20922 0 915100 -343.20922 -343.20922 0.022007913 0.016898092 0.025329125 0.023796523 -343.20922 0 915200 -343.20922 -343.20922 0.00011557238 -0.00041307425 0.00065226346 0.00010752792 -343.20922 0 915217 -343.20922 -343.20922 -0.0039500998 -0.0045275949 -0.0051495953 -0.0021731092 -343.20922 0 Loop time of 15.7597 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 = -343.209089441 -343.209222279 -343.209222279 Force two-norm initial, final = 0.207145 8.86251e-06 Force max component initial, final = 0.195165 6.33824e-06 Final line search alpha, max atom move = 1 6.33824e-06 Iterations, force evaluations = 757 1514 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.359 | 14.359 | 14.359 | 0.0 | 91.11 Neigh | 0.28708 | 0.28708 | 0.28708 | 0.0 | 1.82 Comm | 0.26923 | 0.26923 | 0.26923 | 0.0 | 1.71 Output | 0.00030375 | 0.00030375 | 0.00030375 | 0.0 | 0.00 Modify | 0.021906 | 0.021906 | 0.021906 | 0.0 | 0.14 Other | | 0.8222 | | | 5.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5886 ave 5886 max 5886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35786 ave 35786 max 35786 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35786 Ave neighs/atom = 308.5 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 : 915217 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 915217 -343.21627 -343.21627 -12.850233 11.709953 6.769515 -57.030167 -343.21627 0 915300 -343.2163 -343.2163 -1.2517281 -0.78677371 0.45312871 -3.4215394 -343.2163 0 915400 -343.2163 -343.2163 -0.50420631 -1.3119634 -2.8519481 2.6512925 -343.2163 0 915500 -343.2163 -343.2163 -0.07547381 -0.26904201 -0.069602107 0.11222269 -343.2163 0 915600 -343.2163 -343.2163 0.023108622 0.024396815 0.022006428 0.022922624 -343.2163 0 915700 -343.2163 -343.2163 -0.00043004217 -0.001721202 0.00031134565 0.0001197298 -343.2163 0 915800 -343.2163 -343.2163 9.8153882e-06 1.7654222e-05 4.7294028e-06 7.0625401e-06 -343.2163 0 915900 -343.2163 -343.2163 -8.4293351e-09 -8.2251209e-09 7.1513229e-09 -2.4214207e-08 -343.2163 0 915910 -343.2163 -343.2163 -6.8118027e-09 7.5117685e-09 -3.4548785e-08 6.6016082e-09 -343.2163 0 Loop time of 14.1621 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 = -343.216268874 -343.216298718 -343.216298718 Force two-norm initial, final = 0.0765379 5.99497e-11 Force max component initial, final = 0.0701948 4.25231e-11 Final line search alpha, max atom move = 1 4.25231e-11 Iterations, force evaluations = 693 1386 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.911 | 12.911 | 12.911 | 0.0 | 91.17 Neigh | 0.15229 | 0.15229 | 0.15229 | 0.0 | 1.08 Comm | 0.243 | 0.243 | 0.243 | 0.0 | 1.72 Output | 0.00024581 | 0.00024581 | 0.00024581 | 0.0 | 0.00 Modify | 0.017775 | 0.017775 | 0.017775 | 0.0 | 0.13 Other | | 0.8379 | | | 5.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5886 ave 5886 max 5886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35786 ave 35786 max 35786 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35786 Ave neighs/atom = 308.5 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 : 915910 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 915910 -343.24842 -343.24842 -45.73764 76.621506 12.486909 -226.32134 -343.24842 0 916000 -343.24876 -343.24876 3.6148549 4.8904195 -1.4077215 7.3618668 -343.24876 0 916100 -343.24876 -343.24876 3.3612399 4.7542971 2.970333 2.3590895 -343.24876 0 916200 -343.24876 -343.24876 0.37871743 0.66593778 0.57982642 -0.10961191 -343.24876 0 916300 -343.24877 -343.24877 0.10830803 0.027083584 -0.12951674 0.42735725 -343.24877 0 916400 -343.24877 -343.24877 -0.034819931 0.024792758 0.10747448 -0.23672703 -343.24877 0 916500 -343.24877 -343.24877 0.033345745 0.022702711 0.039150087 0.038184438 -343.24877 0 916578 -343.24877 -343.24877 0.058938585 0.080405291 0.070960222 0.025450244 -343.24877 0 Loop time of 14.2102 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 = -343.24842359 -343.248765123 -343.248765123 Force two-norm initial, final = 0.306487 0.000141686 Force max component initial, final = 0.278559 9.89533e-05 Final line search alpha, max atom move = 1 9.89533e-05 Iterations, force evaluations = 668 1336 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.739 | 12.739 | 12.739 | 0.0 | 89.64 Neigh | 0.37703 | 0.37703 | 0.37703 | 0.0 | 2.65 Comm | 0.32364 | 0.32364 | 0.32364 | 0.0 | 2.28 Output | 0.00022292 | 0.00022292 | 0.00022292 | 0.0 | 0.00 Modify | 0.021862 | 0.021862 | 0.021862 | 0.0 | 0.15 Other | | 0.7488 | | | 5.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5869 ave 5869 max 5869 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35778 ave 35778 max 35778 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35778 Ave neighs/atom = 308.431 Neighbor list builds = 66 Dangerous builds = 36 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 916578 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 916578 -343.30535 -343.30535 -104.9973 122.28122 12.312696 -449.58581 -343.30535 0 916600 -343.30634 -343.30634 40.740404 -11.142565 52.984158 80.379619 -343.30634 0 916700 -343.30644 -343.30644 -3.3824542 -6.9184925 -0.70518013 -2.5236901 -343.30644 0 916800 -343.30645 -343.30645 -2.9728275 -0.59122186 -3.4018769 -4.9253836 -343.30645 0 916900 -343.30645 -343.30645 0.21618317 -0.36985327 0.34653174 0.67187105 -343.30645 0 917000 -343.30645 -343.30645 -0.042593492 0.0054777407 -0.27233901 0.13908079 -343.30645 0 917100 -343.30645 -343.30645 -0.12942499 -0.26740147 -0.082499802 -0.038373703 -343.30645 0 917200 -343.30645 -343.30645 0.0028784952 0.0039032691 0.0021355952 0.0025966212 -343.30645 0 917300 -343.30645 -343.30645 -0.0039819781 -0.0017790591 -0.0062435767 -0.0039232987 -343.30645 0 917400 -343.30645 -343.30645 1.7108969e-08 -1.1173833e-07 7.0954434e-07 -5.464791e-07 -343.30645 0 917481 -343.30645 -343.30645 -2.6246677e-09 -5.1122457e-09 -5.7954861e-09 3.0337289e-09 -343.30645 0 Loop time of 18.994 on 1 procs for 903 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.305349306 -343.30644752 -343.30644752 Force two-norm initial, final = 0.59266 1.48988e-11 Force max component initial, final = 0.553314 7.13178e-12 Final line search alpha, max atom move = 1 7.13178e-12 Iterations, force evaluations = 903 1806 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.544 | 17.544 | 17.544 | 0.0 | 92.36 Neigh | 0.36661 | 0.36661 | 0.36661 | 0.0 | 1.93 Comm | 0.33377 | 0.33377 | 0.33377 | 0.0 | 1.76 Output | 0.00032473 | 0.00032473 | 0.00032473 | 0.0 | 0.00 Modify | 0.042718 | 0.042718 | 0.042718 | 0.0 | 0.22 Other | | 0.707 | | | 3.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5870 ave 5870 max 5870 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35766 ave 35766 max 35766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35766 Ave neighs/atom = 308.328 Neighbor list builds = 63 Dangerous builds = 35 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 917481 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 917481 -343.38689 -343.38689 -141.60592 184.12232 19.681533 -628.62161 -343.38689 0 917500 -343.38877 -343.38877 -28.964732 -16.376738 -61.671924 -8.845535 -343.38877 0 917600 -343.38906 -343.38906 -3.3345848 -1.0396227 -14.997781 6.0336492 -343.38906 0 917700 -343.38906 -343.38906 -2.8953144 -4.405468 -2.7809201 -1.4995551 -343.38906 0 917800 -343.38906 -343.38906 -0.18216235 -0.467664 -0.21549507 0.13667203 -343.38906 0 917900 -343.38906 -343.38906 -0.049880683 -0.089675973 0.04443989 -0.10440596 -343.38906 0 918000 -343.38906 -343.38906 -0.033496549 0.023657138 -0.03984651 -0.084300275 -343.38906 0 918087 -343.38906 -343.38906 0.0048336894 -0.0094357035 -0.0070335337 0.030970305 -343.38906 0 Loop time of 13.3224 on 1 procs for 606 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.386889184 -343.389063658 -343.389063658 Force two-norm initial, final = 0.833189 5.98029e-05 Force max component initial, final = 0.773541 3.81115e-05 Final line search alpha, max atom move = 1 3.81115e-05 Iterations, force evaluations = 606 1212 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.503 | 11.503 | 11.503 | 0.0 | 86.34 Neigh | 0.92439 | 0.92439 | 0.92439 | 0.0 | 6.94 Comm | 0.2633 | 0.2633 | 0.2633 | 0.0 | 1.98 Output | 0.00020623 | 0.00020623 | 0.00020623 | 0.0 | 0.00 Modify | 0.0012438 | 0.0012438 | 0.0012438 | 0.0 | 0.01 Other | | 0.6304 | | | 4.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5863 ave 5863 max 5863 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35760 ave 35760 max 35760 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35760 Ave neighs/atom = 308.276 Neighbor list builds = 130 Dangerous builds = 76 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 918087 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 918087 -343.49236 -343.49236 -186.45223 224.19327 29.312344 -812.86229 -343.49236 0 918100 -343.49523 -343.49523 -8.547472 31.590157 21.528326 -78.760899 -343.49523 0 918200 -343.49595 -343.49595 -5.5712926 -10.2824 -1.1707705 -5.260707 -343.49595 0 918300 -343.49598 -343.49598 -5.2878946 -3.0407306 -5.8429209 -6.9800324 -343.49598 0 918400 -343.49598 -343.49598 -3.3148364 -5.8512003 -7.4775412 3.3842322 -343.49598 0 918500 -343.49598 -343.49598 -0.43813667 -0.41053659 -1.0310598 0.1271864 -343.49598 0 918600 -343.49598 -343.49598 -0.019121287 -0.069213816 0.020214211 -0.0083642553 -343.49598 0 918700 -343.49598 -343.49598 0.0031165762 0.0034343634 -0.0007433483 0.0066587135 -343.49598 0 918800 -343.49598 -343.49598 -0.019324064 -0.022098558 -0.017198445 -0.018675189 -343.49598 0 918857 -343.49598 -343.49598 -0.00182113 -0.0021289642 -0.0019480354 -0.0013863905 -343.49598 0 Loop time of 17.0978 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 = -343.492362318 -343.495979945 -343.495979945 Force two-norm initial, final = 1.07206 3.95732e-06 Force max component initial, final = 1.00005 2.61823e-06 Final line search alpha, max atom move = 1 2.61823e-06 Iterations, force evaluations = 770 1540 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.729 | 14.729 | 14.729 | 0.0 | 86.15 Neigh | 1.1902 | 1.1902 | 1.1902 | 0.0 | 6.96 Comm | 0.48088 | 0.48088 | 0.48088 | 0.0 | 2.81 Output | 0.020662 | 0.020662 | 0.020662 | 0.0 | 0.12 Modify | 0.0016227 | 0.0016227 | 0.0016227 | 0.0 | 0.01 Other | | 0.6751 | | | 3.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5872 ave 5872 max 5872 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35756 ave 35756 max 35756 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35756 Ave neighs/atom = 308.241 Neighbor list builds = 176 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 : 918857 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 918857 -343.62066 -343.62066 -221.33121 253.1299 47.332231 -964.45577 -343.62066 0 918900 -343.62555 -343.62555 -46.150812 -24.445867 -66.931384 -47.075185 -343.62555 0 919000 -343.6259 -343.6259 3.8934057 0.83826277 6.4946702 4.3472842 -343.6259 0 919100 -343.62591 -343.62591 0.67301278 0.88110636 -1.0125108 2.1504428 -343.62591 0 919200 -343.62591 -343.62591 -0.39871934 -0.84958987 -0.51731338 0.17074523 -343.62591 0 919300 -343.62591 -343.62591 -0.012351786 -0.04927527 0.0019224412 0.010297472 -343.62591 0 919400 -343.62591 -343.62591 -0.022756948 -0.042656766 -0.017298104 -0.0083159749 -343.62591 0 919500 -343.62591 -343.62591 -9.5350427e-05 -0.00019970527 -0.0001734781 8.7132088e-05 -343.62591 0 919578 -343.62591 -343.62591 1.8983705e-08 -1.6068471e-06 2.0279659e-06 -3.641677e-07 -343.62591 0 Loop time of 15.511 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 = -343.62066373 -343.625906564 -343.625906564 Force two-norm initial, final = 1.26917 4.83261e-09 Force max component initial, final = 1.18624 2.49369e-09 Final line search alpha, max atom move = 1 2.49369e-09 Iterations, force evaluations = 721 1442 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.75 | 13.75 | 13.75 | 0.0 | 88.65 Neigh | 0.74008 | 0.74008 | 0.74008 | 0.0 | 4.77 Comm | 0.23679 | 0.23679 | 0.23679 | 0.0 | 1.53 Output | 0.00028992 | 0.00028992 | 0.00028992 | 0.0 | 0.00 Modify | 0.0014842 | 0.0014842 | 0.0014842 | 0.0 | 0.01 Other | | 0.7826 | | | 5.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5881 ave 5881 max 5881 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35763 ave 35763 max 35763 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35763 Ave neighs/atom = 308.302 Neighbor list builds = 124 Dangerous builds = 75 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 919578 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 919578 -343.76978 -343.76978 -244.87119 294.8271 66.969315 -1096.41 -343.76978 0 919600 -343.77594 -343.77594 -166.92038 -72.139328 -246.63143 -181.99039 -343.77594 0 919700 -343.77672 -343.77672 -41.44631 -60.279267 -37.618608 -26.441056 -343.77672 0 919800 -343.77675 -343.77675 -3.6147614 0.46125589 -1.8717839 -9.4337561 -343.77675 0 919900 -343.77675 -343.77675 2.0561879 3.0070211 2.1090291 1.0525135 -343.77675 0 920000 -343.77675 -343.77675 0.19406969 1.0961702 0.49223091 -1.006192 -343.77675 0 920100 -343.77675 -343.77675 0.65731919 0.75070626 0.65530835 0.56594295 -343.77675 0 920200 -343.77675 -343.77675 0.01990758 0.0077006444 0.021952899 0.030069196 -343.77675 0 920300 -343.77675 -343.77675 0.0026491108 0.002376942 0.0029481116 0.0026222788 -343.77675 0 920331 -343.77675 -343.77675 2.4378758e-06 0.00050179605 0.00045031169 -0.00094479412 -343.77675 0 Loop time of 17.1977 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 = -343.769782838 -343.776753985 -343.776753985 Force two-norm initial, final = 1.44611 1.43715e-06 Force max component initial, final = 1.34811 1.16181e-06 Final line search alpha, max atom move = 1 1.16181e-06 Iterations, force evaluations = 753 1506 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.108 | 14.108 | 14.108 | 0.0 | 82.03 Neigh | 1.7155 | 1.7155 | 1.7155 | 0.0 | 9.98 Comm | 0.45685 | 0.45685 | 0.45685 | 0.0 | 2.66 Output | 0.00028968 | 0.00028968 | 0.00028968 | 0.0 | 0.00 Modify | 0.0015786 | 0.0015786 | 0.0015786 | 0.0 | 0.01 Other | | 0.916 | | | 5.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5881 ave 5881 max 5881 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35754 ave 35754 max 35754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35754 Ave neighs/atom = 308.224 Neighbor list builds = 250 Dangerous builds = 163 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 920331 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 920331 -343.93689 -343.93689 -273.03006 288.25847 90.869959 -1198.2186 -343.93689 0 920400 -343.94522 -343.94522 9.6533779 -2.5082778 4.8108494 26.657562 -343.94522 0 920500 -343.94545 -343.94545 -2.8149809 -7.4200964 1.9238883 -2.9487347 -343.94545 0 920600 -343.94546 -343.94546 0.46261138 -0.039007174 -1.4753897 2.902231 -343.94546 0 920700 -343.94546 -343.94546 -2.7774764 -6.4182026 0.1129878 -2.0272143 -343.94546 0 920800 -343.94546 -343.94546 -0.92563241 -1.024611 -2.1057932 0.35350702 -343.94546 0 920900 -343.94546 -343.94546 -0.054775023 -0.12822309 0.19580085 -0.23190283 -343.94546 0 921000 -343.94546 -343.94546 -0.10166322 -0.14398588 -0.053369627 -0.10763414 -343.94546 0 921100 -343.94546 -343.94546 -0.0086848026 0.00046014269 -0.014093004 -0.012421546 -343.94546 0 921200 -343.94546 -343.94546 -0.00024497901 0.00040510335 -0.00097329028 -0.0001667501 -343.94546 0 921300 -343.94546 -343.94546 -0.00010131204 -8.5295358e-05 -8.1670896e-05 -0.00013696985 -343.94546 0 921400 -343.94546 -343.94546 4.2464078e-06 1.77651e-05 -7.9578096e-06 2.9319329e-06 -343.94546 0 921500 -343.94546 -343.94546 3.0482887e-09 2.140868e-08 1.1838647e-08 -2.410246e-08 -343.94546 0 921582 -343.94546 -343.94546 2.0796138e-10 6.8556544e-10 -2.8284616e-10 2.2116487e-10 -343.94546 0 Loop time of 26.4742 on 1 procs for 1251 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.936889424 -343.945460346 -343.945460346 Force two-norm initial, final = 1.57272 2.50915e-12 Force max component initial, final = 1.47277 8.42167e-13 Final line search alpha, max atom move = 1 8.42167e-13 Iterations, force evaluations = 1251 2502 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.831 | 23.831 | 23.831 | 0.0 | 90.02 Neigh | 0.80512 | 0.80512 | 0.80512 | 0.0 | 3.04 Comm | 0.65214 | 0.65214 | 0.65214 | 0.0 | 2.46 Output | 0.00042033 | 0.00042033 | 0.00042033 | 0.0 | 0.00 Modify | 0.0026183 | 0.0026183 | 0.0026183 | 0.0 | 0.01 Other | | 1.183 | | | 4.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5881 ave 5881 max 5881 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35770 ave 35770 max 35770 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35770 Ave neighs/atom = 308.362 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 : 921582 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 921582 -344.11737 -344.11737 -290.17771 271.96258 122.62698 -1265.1227 -344.11737 0 921600 -344.12595 -344.12595 87.782829 177.76822 97.29019 -11.709923 -344.12595 0 921700 -344.12711 -344.12711 -11.46482 18.029164 -13.786146 -38.637476 -344.12711 0 921800 -344.12716 -344.12716 -0.35510078 -1.0949457 -0.89819635 0.92783973 -344.12716 0 921900 -344.12717 -344.12717 -0.30044274 -0.24842936 -0.42476306 -0.2281358 -344.12717 0 922000 -344.12717 -344.12717 0.2871585 0.064609363 -0.16031653 0.95718267 -344.12717 0 922100 -344.12717 -344.12717 -0.014602072 0.016763292 -0.0015100541 -0.059059455 -344.12717 0 922165 -344.12717 -344.12717 -0.0054249942 0.0033858397 -0.0050118121 -0.01464901 -344.12717 0 Loop time of 12.9446 on 1 procs for 583 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -344.117367062 -344.127165631 -344.127165631 Force two-norm initial, final = 1.65533 2.44384e-05 Force max component initial, final = 1.55442 1.80017e-05 Final line search alpha, max atom move = 1 1.80017e-05 Iterations, force evaluations = 583 1166 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.309 | 11.309 | 11.309 | 0.0 | 87.36 Neigh | 0.86306 | 0.86306 | 0.86306 | 0.0 | 6.67 Comm | 0.22104 | 0.22104 | 0.22104 | 0.0 | 1.71 Output | 0.00021267 | 0.00021267 | 0.00021267 | 0.0 | 0.00 Modify | 0.0012369 | 0.0012369 | 0.0012369 | 0.0 | 0.01 Other | | 0.5504 | | | 4.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5873 ave 5873 max 5873 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35798 ave 35798 max 35798 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35798 Ave neighs/atom = 308.603 Neighbor list builds = 122 Dangerous builds = 75 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 922165 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 922165 -344.30502 -344.30502 -296.77418 235.20637 158.70973 -1284.2386 -344.30502 0 922200 -344.31477 -344.31477 13.697085 -30.677126 52.331643 19.436737 -344.31477 0 922300 -344.3154 -344.3154 7.8517204 18.447854 8.2082346 -3.1009272 -344.3154 0 922400 -344.31541 -344.31541 -1.9276109 -2.7032774 -1.9308856 -1.1486696 -344.31541 0 922500 -344.31541 -344.31541 -1.8240473 -3.1744129 -1.0842074 -1.2135217 -344.31541 0 922600 -344.31541 -344.31541 -0.13652993 -0.40682124 0.96026435 -0.96303288 -344.31541 0 922700 -344.31541 -344.31541 -0.082950136 -0.12339641 0.038256853 -0.16371085 -344.31541 0 922800 -344.31541 -344.31541 -0.017061324 -0.047717134 -0.032647094 0.029180257 -344.31541 0 922900 -344.31541 -344.31541 0.041950423 0.035334594 0.015294234 0.075222441 -344.31541 0 922929 -344.31541 -344.31541 -0.02185312 -0.02603771 -0.028807308 -0.010714342 -344.31541 0 Loop time of 16.5531 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 = -344.305015469 -344.315410726 -344.315410726 Force two-norm initial, final = 1.67614 6.75561e-05 Force max component initial, final = 1.57729 3.5368e-05 Final line search alpha, max atom move = 1 3.5368e-05 Iterations, force evaluations = 764 1528 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.526 | 14.526 | 14.526 | 0.0 | 87.75 Neigh | 0.80712 | 0.80712 | 0.80712 | 0.0 | 4.88 Comm | 0.381 | 0.381 | 0.381 | 0.0 | 2.30 Output | 0.00029016 | 0.00029016 | 0.00029016 | 0.0 | 0.00 Modify | 0.0016222 | 0.0016222 | 0.0016222 | 0.0 | 0.01 Other | | 0.8371 | | | 5.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5881 ave 5881 max 5881 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35830 ave 35830 max 35830 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35830 Ave neighs/atom = 308.879 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 : 922929 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 922929 -344.49154 -344.49154 -292.26374 167.34404 205.45545 -1249.5907 -344.49154 0 923000 -344.50145 -344.50145 -22.221472 -55.810656 10.73263 -21.586391 -344.50145 0 923100 -344.50167 -344.50167 -4.1375732 -9.7709782 4.9074191 -7.5491605 -344.50167 0 923200 -344.50167 -344.50167 -0.70706026 0.19721805 1.2992124 -3.6176112 -344.50167 0 923300 -344.50168 -344.50168 -0.26192713 0.64332871 -1.3073422 -0.12176792 -344.50168 0 923400 -344.50168 -344.50168 0.38702459 0.72295862 -0.41069282 0.84880798 -344.50168 0 923500 -344.50168 -344.50168 -0.088025582 -0.040933899 -0.17545023 -0.047692612 -344.50168 0 923600 -344.50168 -344.50168 -0.0034597369 -0.019053246 0.0060244828 0.0026495522 -344.50168 0 923668 -344.50168 -344.50168 -7.1285109e-05 0.0021676192 -0.0015382359 -0.00084323863 -344.50168 0 Loop time of 16.1701 on 1 procs for 739 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -344.491540265 -344.501677125 -344.501677125 Force two-norm initial, final = 1.62886 3.84447e-06 Force max component initial, final = 1.53415 2.65977e-06 Final line search alpha, max atom move = 1 2.65977e-06 Iterations, force evaluations = 739 1478 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.982 | 13.982 | 13.982 | 0.0 | 86.47 Neigh | 1.0207 | 1.0207 | 1.0207 | 0.0 | 6.31 Comm | 0.31358 | 0.31358 | 0.31358 | 0.0 | 1.94 Output | 0.00027966 | 0.00027966 | 0.00027966 | 0.0 | 0.00 Modify | 0.0015566 | 0.0015566 | 0.0015566 | 0.0 | 0.01 Other | | 0.8519 | | | 5.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5880 ave 5880 max 5880 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35878 ave 35878 max 35878 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35878 Ave neighs/atom = 309.293 Neighbor list builds = 147 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 : 923668 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 923668 -344.66703 -344.66703 -272.95673 75.413431 254.23181 -1148.5154 -344.66703 0 923700 -344.6753 -344.6753 -106.04663 -6.9708371 -188.20182 -122.96723 -344.6753 0 923800 -344.67583 -344.67583 0.91475191 -23.919849 -0.59046739 27.254572 -344.67583 0 923900 -344.67585 -344.67585 -0.98865084 -4.1706526 0.12701118 1.0776889 -344.67585 0 924000 -344.67585 -344.67585 -0.038226271 -0.12193633 -0.24509567 0.25235319 -344.67585 0 924063 -344.67585 -344.67585 -0.017172871 -0.0052582772 -0.03147196 -0.014788376 -344.67585 0 Loop time of 8.96999 on 1 procs for 395 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -344.667032198 -344.675854919 -344.675854919 Force two-norm initial, final = 1.50367 4.379e-05 Force max component initial, final = 1.40954 3.86089e-05 Final line search alpha, max atom move = 1 3.86089e-05 Iterations, force evaluations = 395 790 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.6803 | 7.6803 | 7.6803 | 0.0 | 85.62 Neigh | 0.72793 | 0.72793 | 0.72793 | 0.0 | 8.12 Comm | 0.15566 | 0.15566 | 0.15566 | 0.0 | 1.74 Output | 0.00015187 | 0.00015187 | 0.00015187 | 0.0 | 0.00 Modify | 0.00085354 | 0.00085354 | 0.00085354 | 0.0 | 0.01 Other | | 0.4051 | | | 4.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5879 ave 5879 max 5879 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35906 ave 35906 max 35906 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35906 Ave neighs/atom = 309.534 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 : 924063 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 924063 -344.82018 -344.82018 -232.99698 -29.382714 308.49138 -978.0996 -344.82018 0 924100 -344.82623 -344.82623 -33.47245 68.795133 -152.39185 -16.820628 -344.82623 0 924200 -344.82679 -344.82679 7.2549842 9.3367778 3.9614342 8.4667405 -344.82679 0 924300 -344.8268 -344.8268 -1.7005445 -1.8519335 -2.432781 -0.81691894 -344.8268 0 924400 -344.8268 -344.8268 -2.3536808 -2.8339372 -1.9421055 -2.2849996 -344.8268 0 924500 -344.8268 -344.8268 0.037544789 -0.1736723 0.04639601 0.23991066 -344.8268 0 924600 -344.8268 -344.8268 0.0038309067 0.0037093021 0.0020536218 0.0057297962 -344.8268 0 924700 -344.8268 -344.8268 7.4941665e-05 -0.00023558892 0.00023518619 0.00022522772 -344.8268 0 924800 -344.8268 -344.8268 -7.1716451e-08 2.905616e-06 -3.1708731e-06 5.0107747e-08 -344.8268 0 924860 -344.8268 -344.8268 -1.0447517e-09 -3.6317627e-09 4.7263208e-09 -4.2288133e-09 -344.8268 0 Loop time of 16.9546 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 = -344.820183974 -344.82680447 -344.82680447 Force two-norm initial, final = 1.30807 1.05592e-11 Force max component initial, final = 1.20001 5.79619e-12 Final line search alpha, max atom move = 1 5.79619e-12 Iterations, force evaluations = 797 1594 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.978 | 14.978 | 14.978 | 0.0 | 88.34 Neigh | 0.74275 | 0.74275 | 0.74275 | 0.0 | 4.38 Comm | 0.383 | 0.383 | 0.383 | 0.0 | 2.26 Output | 0.00028396 | 0.00028396 | 0.00028396 | 0.0 | 0.00 Modify | 0.0017149 | 0.0017149 | 0.0017149 | 0.0 | 0.01 Other | | 0.8488 | | | 5.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5878 ave 5878 max 5878 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35974 ave 35974 max 35974 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35974 Ave neighs/atom = 310.121 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 : 924860 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 924860 -344.94034 -344.94034 -179.97458 -152.52359 366.11481 -753.51494 -344.94034 0 924900 -344.94415 -344.94415 -17.481905 -10.169302 -17.005286 -25.271126 -344.94415 0 925000 -344.9444 -344.9444 -15.456638 -11.545824 -13.53485 -21.28924 -344.9444 0 925100 -344.94441 -344.94441 -1.4462499 -3.3704377 -1.2519998 0.28368764 -344.94441 0 925200 -344.94441 -344.94441 0.27795082 -0.61679145 -0.1392414 1.5898853 -344.94441 0 925300 -344.94441 -344.94441 -0.55163744 0.15766831 -0.022042166 -1.7905385 -344.94441 0 925400 -344.94441 -344.94441 -0.20582539 -0.32719153 -0.20084982 -0.08943483 -344.94441 0 925500 -344.94441 -344.94441 -0.11301005 -0.099096229 -0.25200327 0.012069339 -344.94441 0 925600 -344.94441 -344.94441 0.017242159 -0.018823003 0.0037443754 0.066805106 -344.94441 0 925700 -344.94441 -344.94441 0.00086781555 0.0028657173 -0.0072411846 0.0069789139 -344.94441 0 925800 -344.94441 -344.94441 -0.0002752575 -0.00033836537 0.0011916469 -0.0016790541 -344.94441 0 925900 -344.94441 -344.94441 0.0016801035 0.0021580086 0.0011921508 0.0016901509 -344.94441 0 925982 -344.94441 -344.94441 -2.1809511e-08 1.5130269e-08 4.2978692e-08 -1.2353749e-07 -344.94441 0 Loop time of 24.3355 on 1 procs for 1122 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -344.94033741 -344.944410854 -344.944410854 Force two-norm initial, final = 1.08104 6.02046e-10 Force max component initial, final = 0.924228 1.51553e-10 Final line search alpha, max atom move = 1 1.51553e-10 Iterations, force evaluations = 1122 2244 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.25 | 21.25 | 21.25 | 0.0 | 87.32 Neigh | 1.3495 | 1.3495 | 1.3495 | 0.0 | 5.55 Comm | 0.47149 | 0.47149 | 0.47149 | 0.0 | 1.94 Output | 0.00041103 | 0.00041103 | 0.00041103 | 0.0 | 0.00 Modify | 0.0024364 | 0.0024364 | 0.0024364 | 0.0 | 0.01 Other | | 1.262 | | | 5.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5886 ave 5886 max 5886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 36022 ave 36022 max 36022 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 36022 Ave neighs/atom = 310.534 Neighbor list builds = 190 Dangerous builds = 123 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 925982 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 925982 -345.02019 -345.02019 -123.26628 -277.47764 412.70038 -505.02158 -345.02019 0 926000 -345.02183 -345.02183 -55.625809 -52.888032 -43.372663 -70.616732 -345.02183 0 926100 -345.02208 -345.02208 3.5288497 4.7939992 9.2731322 -3.4805824 -345.02208 0 926200 -345.02209 -345.02209 -3.3157718 -3.4999619 -2.1677394 -4.2796142 -345.02209 0 926300 -345.02209 -345.02209 0.54068727 1.657069 0.41489486 -0.44990203 -345.02209 0 926400 -345.02209 -345.02209 0.7036447 0.94526009 0.31782147 0.84785254 -345.02209 0 926500 -345.02209 -345.02209 0.076760175 0.14785195 -0.035871417 0.11829999 -345.02209 0 926600 -345.02209 -345.02209 0.025176481 0.032912683 0.007054699 0.035562061 -345.02209 0 926700 -345.02209 -345.02209 0.00030435971 -0.002990922 0.04238424 -0.038480239 -345.02209 0 926800 -345.02209 -345.02209 1.3595401e-05 4.8128124e-06 2.1241714e-05 1.4731676e-05 -345.02209 0 926900 -345.02209 -345.02209 1.030583e-08 2.6015944e-08 1.1797589e-08 -6.8960429e-09 -345.02209 0 Loop time of 20.6238 on 1 procs for 918 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -345.020193977 -345.022093737 -345.022093737 Force two-norm initial, final = 0.88915 1.33935e-10 Force max component initial, final = 0.619316 3.19052e-11 Final line search alpha, max atom move = 1 3.19052e-11 Iterations, force evaluations = 918 1836 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.578 | 17.578 | 17.578 | 0.0 | 85.23 Neigh | 1.494 | 1.494 | 1.494 | 0.0 | 7.24 Comm | 0.48618 | 0.48618 | 0.48618 | 0.0 | 2.36 Output | 0.00035524 | 0.00035524 | 0.00035524 | 0.0 | 0.00 Modify | 0.0019867 | 0.0019867 | 0.0019867 | 0.0 | 0.01 Other | | 1.063 | | | 5.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5886 ave 5886 max 5886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 36054 ave 36054 max 36054 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 36054 Ave neighs/atom = 310.81 Neighbor list builds = 220 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 : 926900 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 926900 -345.05782 -345.05782 -59.643257 -386.48521 455.68919 -248.13376 -345.05782 0 927000 -345.05841 -345.05841 -3.8179661 0.30599687 -1.5505726 -10.209323 -345.05841 0 927100 -345.05842 -345.05842 -0.078599527 1.3657405 2.6795258 -4.2810649 -345.05842 0 927200 -345.05842 -345.05842 -2.0203142 -3.3908067 -2.3097474 -0.36038853 -345.05842 0 927300 -345.05842 -345.05842 -0.59295134 -1.0381714 -0.40014799 -0.3405346 -345.05842 0 927400 -345.05842 -345.05842 0.13790277 0.30593064 -0.24793768 0.35571535 -345.05842 0 927500 -345.05842 -345.05842 0.016228102 0.048068029 0.1477994 -0.14718312 -345.05842 0 927600 -345.05842 -345.05842 0.039056177 0.0058809466 0.018604758 0.092682825 -345.05842 0 927700 -345.05842 -345.05842 -0.00030051652 -0.00068447986 -0.0012795444 0.0010624747 -345.05842 0 927800 -345.05842 -345.05842 -3.6399695e-07 1.3391448e-06 4.4715367e-07 -2.8782893e-06 -345.05842 0 927900 -345.05842 -345.05842 -1.9404572e-07 -2.8112603e-07 -3.0015746e-07 -8.5367164e-10 -345.05842 0 928000 -345.05842 -345.05842 2.6420507e-09 -1.4460928e-09 1.2460992e-08 -3.0887473e-09 -345.05842 0 928004 -345.05842 -345.05842 4.625262e-08 -1.5481777e-08 5.5186302e-08 9.9053334e-08 -345.05842 0 Loop time of 23.4881 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 = -345.057816349 -345.058418388 -345.058418388 Force two-norm initial, final = 0.798638 1.41443e-10 Force max component initial, final = 0.55875 1.21463e-10 Final line search alpha, max atom move = 1 1.21463e-10 Iterations, force evaluations = 1104 2208 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.2 | 21.2 | 21.2 | 0.0 | 90.26 Neigh | 0.57847 | 0.57847 | 0.57847 | 0.0 | 2.46 Comm | 0.42261 | 0.42261 | 0.42261 | 0.0 | 1.80 Output | 0.00047684 | 0.00047684 | 0.00047684 | 0.0 | 0.00 Modify | 0.018935 | 0.018935 | 0.018935 | 0.0 | 0.08 Other | | 1.268 | | | 5.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5886 ave 5886 max 5886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 36054 ave 36054 max 36054 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 36054 Ave neighs/atom = 310.81 Neighbor list builds = 94 Dangerous builds = 56 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 928004 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 928004 -345.05746 -345.05746 -2.6202298 -482.31645 469.11983 5.3359353 -345.05746 0 928100 -345.05769 -345.05769 -1.7919662 -0.71941641 -3.1686459 -1.4878364 -345.05769 0 928200 -345.05769 -345.05769 -0.37047707 -0.22202716 -0.36192182 -0.52748223 -345.05769 0 928300 -345.05769 -345.05769 0.0012121359 0.0020459596 0.0033228761 -0.0017324279 -345.05769 0 928400 -345.05769 -345.05769 -3.46043e-08 -5.4495844e-08 -8.9580952e-10 -4.8421247e-08 -345.05769 0 928463 -345.05769 -345.05769 2.6371624e-07 2.7373624e-09 3.5868564e-07 4.2972573e-07 -345.05769 0 Loop time of 9.52627 on 1 procs for 459 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -345.057463538 -345.057689214 -345.057689214 Force two-norm initial, final = 0.825288 6.87556e-10 Force max component initial, final = 0.591364 5.2688e-10 Final line search alpha, max atom move = 1 5.2688e-10 Iterations, force evaluations = 459 918 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.6916 | 8.6916 | 8.6916 | 0.0 | 91.24 Neigh | 0.066155 | 0.066155 | 0.066155 | 0.0 | 0.69 Comm | 0.2122 | 0.2122 | 0.2122 | 0.0 | 2.23 Output | 0.00017405 | 0.00017405 | 0.00017405 | 0.0 | 0.00 Modify | 0.0011539 | 0.0011539 | 0.0011539 | 0.0 | 0.01 Other | | 0.555 | | | 5.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5886 ave 5886 max 5886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 36054 ave 36054 max 36054 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 36054 Ave neighs/atom = 310.81 Neighbor list builds = 8 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 928463 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 928463 -345.02736 -345.02736 51.288208 -516.12635 461.97309 208.01788 -345.02736 0 928500 -345.02784 -345.02784 -10.638112 7.310377 -4.888797 -34.335916 -345.02784 0 928600 -345.02786 -345.02786 -1.3599173 -1.879148 -0.38507878 -1.8155252 -345.02786 0 928700 -345.02786 -345.02786 0.3590183 0.85682897 -0.027645968 0.2478719 -345.02786 0 928800 -345.02786 -345.02786 0.31348247 0.20546313 -0.18673153 0.92171581 -345.02786 0 928900 -345.02786 -345.02786 -0.30295216 -0.50677042 -0.42570411 0.023618068 -345.02786 0 929000 -345.02786 -345.02786 -0.011939166 -0.011677801 -0.011458046 -0.012681649 -345.02786 0 929100 -345.02786 -345.02786 0.012220218 0.017640094 0.016727214 0.0022933448 -345.02786 0 929182 -345.02786 -345.02786 7.5859837e-06 -0.00015840619 -0.00027526908 0.00045643323 -345.02786 0 Loop time of 15.1344 on 1 procs for 719 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -345.027357028 -345.027861917 -345.027861917 Force two-norm initial, final = 0.890035 7.00078e-07 Force max component initial, final = 0.632817 5.596e-07 Final line search alpha, max atom move = 1 5.596e-07 Iterations, force evaluations = 719 1438 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.809 | 13.809 | 13.809 | 0.0 | 91.24 Neigh | 0.28125 | 0.28125 | 0.28125 | 0.0 | 1.86 Comm | 0.2069 | 0.2069 | 0.2069 | 0.0 | 1.37 Output | 0.00028229 | 0.00028229 | 0.00028229 | 0.0 | 0.00 Modify | 0.022006 | 0.022006 | 0.022006 | 0.0 | 0.15 Other | | 0.8152 | | | 5.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5886 ave 5886 max 5886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 36054 ave 36054 max 36054 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 36054 Ave neighs/atom = 310.81 Neighbor list builds = 46 Dangerous builds = 24 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 929182 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 929182 -344.97789 -344.97789 79.347569 -511.19582 433.36781 315.87072 -344.97789 0 929200 -344.97869 -344.97869 11.859962 18.132002 -5.2034476 22.651331 -344.97869 0 929300 -344.97878 -344.97878 -1.8656595 -13.454485 9.0808333 -1.2233269 -344.97878 0 929400 -344.97878 -344.97878 0.18966462 0.2161915 0.13193471 0.22086765 -344.97878 0 929500 -344.97878 -344.97878 0.059373699 -0.18301424 0.12874326 0.23239208 -344.97878 0 929600 -344.97878 -344.97878 0.057798659 0.099854168 0.036013277 0.037528531 -344.97878 0 929700 -344.97878 -344.97878 -0.004347064 -0.012253207 -0.012926495 0.01213851 -344.97878 0 929800 -344.97878 -344.97878 0.0016989374 0.0020191635 -0.00092418874 0.0040018374 -344.97878 0 929900 -344.97878 -344.97878 -0.0072593678 -0.0093751341 -0.0036596571 -0.0087433122 -344.97878 0 930000 -344.97878 -344.97878 -4.0609139e-06 -8.7208693e-06 -7.1653262e-06 3.7034537e-06 -344.97878 0 930013 -344.97878 -344.97878 -1.1839545e-09 -1.1742636e-07 3.655073e-07 -2.516328e-07 -344.97878 0 Loop time of 17.5283 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 = -344.977886013 -344.978779063 -344.978779063 Force two-norm initial, final = 0.916554 6.52976e-10 Force max component initial, final = 0.626805 4.48072e-10 Final line search alpha, max atom move = 1 4.48072e-10 Iterations, force evaluations = 831 1662 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.028 | 16.028 | 16.028 | 0.0 | 91.44 Neigh | 0.31523 | 0.31523 | 0.31523 | 0.0 | 1.80 Comm | 0.27137 | 0.27137 | 0.27137 | 0.0 | 1.55 Output | 0.00037909 | 0.00037909 | 0.00037909 | 0.0 | 0.00 Modify | 0.0018344 | 0.0018344 | 0.0018344 | 0.0 | 0.01 Other | | 0.9113 | | | 5.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5886 ave 5886 max 5886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 36050 ave 36050 max 36050 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 36050 Ave neighs/atom = 310.776 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 : 930013 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 930013 -344.91935 -344.91935 104.20793 -477.68526 387.17713 403.13193 -344.91935 0 930100 -344.92051 -344.92051 -2.4005445 1.0739184 -7.998149 -0.27740288 -344.92051 0 930200 -344.92053 -344.92053 0.32445569 0.15967822 0.74874127 0.064947578 -344.92053 0 930300 -344.92053 -344.92053 -0.017748066 0.54085139 -0.5187436 -0.075351981 -344.92053 0 930400 -344.92053 -344.92053 0.020133512 0.068986954 -0.064048813 0.055462395 -344.92053 0 930500 -344.92053 -344.92053 0.02609096 0.043666183 -0.00073395154 0.035340648 -344.92053 0 930530 -344.92053 -344.92053 0.059390905 0.072218844 0.056662149 0.049291722 -344.92053 0 Loop time of 11.3347 on 1 procs for 517 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -344.919354157 -344.920525762 -344.920525762 Force two-norm initial, final = 0.913111 0.000130012 Force max component initial, final = 0.585761 8.85966e-05 Final line search alpha, max atom move = 1 8.85966e-05 Iterations, force evaluations = 517 1034 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.115 | 10.115 | 10.115 | 0.0 | 89.24 Neigh | 0.61704 | 0.61704 | 0.61704 | 0.0 | 5.44 Comm | 0.21745 | 0.21745 | 0.21745 | 0.0 | 1.92 Output | 0.00017405 | 0.00017405 | 0.00017405 | 0.0 | 0.00 Modify | 0.001092 | 0.001092 | 0.001092 | 0.0 | 0.01 Other | | 0.3839 | | | 3.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5896 ave 5896 max 5896 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35998 ave 35998 max 35998 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35998 Ave neighs/atom = 310.328 Neighbor list builds = 82 Dangerous builds = 46 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 930530 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 930530 -344.86103 -344.86103 96.753695 -422.37322 321.08991 391.5444 -344.86103 0 930600 -344.86212 -344.86212 -24.776973 -34.114238 -42.711912 2.4952319 -344.86212 0 930700 -344.86215 -344.86215 -5.7780242 -6.3344928 -6.0229953 -4.9765846 -344.86215 0 930800 -344.86216 -344.86216 -1.2431957 -0.87227467 -0.58985541 -2.267457 -344.86216 0 930900 -344.86216 -344.86216 -0.17651858 -1.6057459 -1.0121226 2.0883127 -344.86216 0 931000 -344.86216 -344.86216 0.38928963 0.70359375 0.32295347 0.14132168 -344.86216 0 931100 -344.86216 -344.86216 0.011928198 0.036589335 0.016098564 -0.016903304 -344.86216 0 931200 -344.86216 -344.86216 -0.071341213 -0.060576145 -0.076629546 -0.076817947 -344.86216 0 931300 -344.86216 -344.86216 0.025745414 0.048142613 0.029393652 -0.0003000219 -344.86216 0 931400 -344.86216 -344.86216 -0.0024021006 -0.0033255065 -0.0071844082 0.0033036129 -344.86216 0 931500 -344.86216 -344.86216 0.00075849224 -0.0016311611 0.0092861037 -0.0053794659 -344.86216 0 931600 -344.86216 -344.86216 -4.5377667e-05 0.0066632614 -0.012234384 0.0054349896 -344.86216 0 931700 -344.86216 -344.86216 -2.4939207e-07 2.4115079e-06 -2.5309988e-06 -6.2868533e-07 -344.86216 0 931800 -344.86216 -344.86216 -1.4284304e-08 -2.379693e-08 -2.6571671e-08 7.5156894e-09 -344.86216 0 931844 -344.86216 -344.86216 -7.8837341e-09 -1.8949557e-09 -7.9691959e-09 -1.3787051e-08 -344.86216 0 Loop time of 29.8338 on 1 procs for 1314 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 = -344.861031663 -344.862156034 -344.862156034 Force two-norm initial, final = 0.82131 2.11725e-11 Force max component initial, final = 0.517985 1.69055e-11 Final line search alpha, max atom move = 1 1.69055e-11 Iterations, force evaluations = 1314 2628 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.43 | 26.43 | 26.43 | 0.0 | 88.59 Neigh | 1.1838 | 1.1838 | 1.1838 | 0.0 | 3.97 Comm | 0.51532 | 0.51532 | 0.51532 | 0.0 | 1.73 Output | 0.00060868 | 0.00060868 | 0.00060868 | 0.0 | 0.00 Modify | 0.044467 | 0.044467 | 0.044467 | 0.0 | 0.15 Other | | 1.66 | | | 5.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5889 ave 5889 max 5889 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35958 ave 35958 max 35958 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35958 Ave neighs/atom = 309.983 Neighbor list builds = 168 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 : 931844 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 931844 -344.81036 -344.81036 86.583774 -345.13263 258.5714 346.31255 -344.81036 0 931900 -344.81116 -344.81116 -12.78679 -2.3686824 -20.871329 -15.120358 -344.81116 0 932000 -344.81119 -344.81119 -0.21375286 -0.56077851 0.81214479 -0.89262485 -344.81119 0 932100 -344.81119 -344.81119 -0.1000852 -0.20223909 -0.35458331 0.25656679 -344.81119 0 932200 -344.81119 -344.81119 -0.061291628 0.07028968 -0.162896 -0.091268566 -344.81119 0 932300 -344.81119 -344.81119 -0.13979657 0.0050585959 -0.33625549 -0.08819282 -344.81119 0 932314 -344.81119 -344.81119 -0.0026135011 -0.015448137 0.010622078 -0.0030144442 -344.81119 0 Loop time of 10.8733 on 1 procs for 470 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 = -344.810362383 -344.811189484 -344.811189484 Force two-norm initial, final = 0.689828 3.73073e-05 Force max component initial, final = 0.424723 1.89517e-05 Final line search alpha, max atom move = 1 1.89517e-05 Iterations, force evaluations = 470 940 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.6247 | 9.6247 | 9.6247 | 0.0 | 88.52 Neigh | 0.46212 | 0.46212 | 0.46212 | 0.0 | 4.25 Comm | 0.23071 | 0.23071 | 0.23071 | 0.0 | 2.12 Output | 0.00022793 | 0.00022793 | 0.00022793 | 0.0 | 0.00 Modify | 0.0012755 | 0.0012755 | 0.0012755 | 0.0 | 0.01 Other | | 0.5542 | | | 5.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5889 ave 5889 max 5889 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35914 ave 35914 max 35914 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35914 Ave neighs/atom = 309.603 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 : 932314 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 932314 -344.77254 -344.77254 62.816396 -243.71957 174.54133 257.62743 -344.77254 0 932400 -344.77299 -344.77299 1.2453585 3.2165309 3.6845739 -3.1650294 -344.77299 0 932500 -344.77299 -344.77299 -1.1589159 -0.95667246 -0.41861767 -2.1014576 -344.77299 0 932600 -344.77299 -344.77299 -0.64470143 -0.95177113 -0.96637084 -0.015962327 -344.77299 0 932700 -344.77299 -344.77299 0.18823494 0.099580852 0.31362699 0.15149698 -344.77299 0 932800 -344.77299 -344.77299 0.17240476 0.00043727175 0.18007744 0.33669956 -344.77299 0 932900 -344.77299 -344.77299 0.030516403 0.047280354 -0.06313276 0.10740162 -344.77299 0 933000 -344.77299 -344.77299 0.048120968 0.069900107 -0.14304723 0.21751003 -344.77299 0 933100 -344.77299 -344.77299 0.00087684735 0.0020092384 -0.00057187419 0.0011931778 -344.77299 0 933200 -344.77299 -344.77299 2.2892777e-05 3.6659404e-05 2.0826417e-05 1.119251e-05 -344.77299 0 933300 -344.77299 -344.77299 6.7483406e-07 4.7558312e-06 -9.2327553e-07 -1.8080535e-06 -344.77299 0 933400 -344.77299 -344.77299 2.2705697e-09 3.4085526e-09 8.4221946e-09 -5.0190382e-09 -344.77299 0 933402 -344.77299 -344.77299 4.8733449e-08 6.2991908e-08 1.375458e-08 6.9453858e-08 -344.77299 0 Loop time of 24.4086 on 1 procs for 1088 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 = -344.772537718 -344.772994968 -344.772994968 Force two-norm initial, final = 0.493867 1.17905e-10 Force max component initial, final = 0.315987 8.51825e-11 Final line search alpha, max atom move = 1 8.51825e-11 Iterations, force evaluations = 1088 2176 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.357 | 22.357 | 22.357 | 0.0 | 91.59 Neigh | 0.37266 | 0.37266 | 0.37266 | 0.0 | 1.53 Comm | 0.43206 | 0.43206 | 0.43206 | 0.0 | 1.77 Output | 0.00047278 | 0.00047278 | 0.00047278 | 0.0 | 0.00 Modify | 0.0034854 | 0.0034854 | 0.0034854 | 0.0 | 0.01 Other | | 1.243 | | | 5.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5889 ave 5889 max 5889 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35882 ave 35882 max 35882 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35882 Ave neighs/atom = 309.328 Neighbor list builds = 70 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 : 933402 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 933402 -344.75077 -344.75077 37.732986 -132.80735 96.97566 149.03065 -344.75077 0 933500 -344.75093 -344.75093 -0.47033074 1.0068908 -0.97402124 -1.4438617 -344.75093 0 933600 -344.75093 -344.75093 -0.24433015 -0.32592758 -0.23575068 -0.17131219 -344.75093 0 933700 -344.75093 -344.75093 -0.14666566 -0.068048289 -0.071156782 -0.3007919 -344.75093 0 933800 -344.75093 -344.75093 -0.015322923 -0.38263517 0.21861785 0.11804855 -344.75093 0 933900 -344.75093 -344.75093 -0.0090389557 0.056125097 -0.059073614 -0.02416835 -344.75093 0 934000 -344.75093 -344.75093 -0.0017430505 0.023795187 -0.022008499 -0.0070158389 -344.75093 0 934100 -344.75093 -344.75093 -0.00024789504 0.003116016 -0.0029356482 -0.00092405292 -344.75093 0 934200 -344.75093 -344.75093 8.377172e-07 -3.1491433e-06 3.7108814e-06 1.9514135e-06 -344.75093 0 934282 -344.75093 -344.75093 -3.3729378e-08 -3.2802724e-08 -3.845452e-08 -2.9930891e-08 -344.75093 0 Loop time of 19.6011 on 1 procs for 880 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 = -344.750770486 -344.750927328 -344.750927328 Force two-norm initial, final = 0.277783 8.68834e-11 Force max component initial, final = 0.182802 4.7168e-11 Final line search alpha, max atom move = 1 4.7168e-11 Iterations, force evaluations = 880 1760 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.059 | 18.059 | 18.059 | 0.0 | 92.14 Neigh | 0.2167 | 0.2167 | 0.2167 | 0.0 | 1.11 Comm | 0.4379 | 0.4379 | 0.4379 | 0.0 | 2.23 Output | 0.00030518 | 0.00030518 | 0.00030518 | 0.0 | 0.00 Modify | 0.001946 | 0.001946 | 0.001946 | 0.0 | 0.01 Other | | 0.8847 | | | 4.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5889 ave 5889 max 5889 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35858 ave 35858 max 35858 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35858 Ave neighs/atom = 309.121 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 : 934282 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 934282 -344.74688 -344.74688 0.86201205 -27.651698 15.799695 14.438039 -344.74688 0 934300 -344.74689 -344.74689 -1.7816827 -1.9549845 -2.4397077 -0.95035595 -344.74689 0 934400 -344.74689 -344.74689 1.3967768 1.8272973 1.0875179 1.2755152 -344.74689 0 934500 -344.74689 -344.74689 -0.0080216897 0.23964551 0.36555262 -0.6292632 -344.74689 0 934600 -344.74689 -344.74689 0.1207774 0.10337764 0.24763233 0.011322238 -344.74689 0 934700 -344.74689 -344.74689 0.00019955035 -0.0058555789 0.0074817345 -0.0010275045 -344.74689 0 934762 -344.74689 -344.74689 0.00010956756 0.00027770176 -0.00010632885 0.00015732978 -344.74689 0 Loop time of 10.5046 on 1 procs for 480 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 = -344.746876236 -344.746890325 -344.746890325 Force two-norm initial, final = 0.0458761 5.72488e-07 Force max component initial, final = 0.0339191 3.4065e-07 Final line search alpha, max atom move = 1 3.4065e-07 Iterations, force evaluations = 480 960 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.5511 | 9.5511 | 9.5511 | 0.0 | 90.92 Neigh | 0.089827 | 0.089827 | 0.089827 | 0.0 | 0.86 Comm | 0.28963 | 0.28963 | 0.28963 | 0.0 | 2.76 Output | 0.00018477 | 0.00018477 | 0.00018477 | 0.0 | 0.00 Modify | 0.0010331 | 0.0010331 | 0.0010331 | 0.0 | 0.01 Other | | 0.5728 | | | 5.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5881 ave 5881 max 5881 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35858 ave 35858 max 35858 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35858 Ave neighs/atom = 309.121 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 : 934762 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 934762 -344.7613 -344.7613 -26.057962 84.767311 -57.679122 -105.26208 -344.7613 0 934800 -344.76137 -344.76137 2.6542974 8.3274222 -16.636971 16.272441 -344.76137 0 934900 -344.76137 -344.76137 -0.81057547 -3.5455186 0.84612835 0.26766387 -344.76137 0 935000 -344.76138 -344.76138 0.55575384 0.90297976 0.87203092 -0.10774916 -344.76138 0 935100 -344.76138 -344.76138 0.31155033 -0.0021203858 0.21296515 0.72380622 -344.76138 0 935200 -344.76138 -344.76138 -0.034478819 -0.0042591549 -0.06278836 -0.036388943 -344.76138 0 935300 -344.76138 -344.76138 -0.036587261 -0.058810808 0.028732649 -0.079683622 -344.76138 0 935400 -344.76138 -344.76138 -0.042530583 -0.15664562 0.050578869 -0.021525002 -344.76138 0 935500 -344.76138 -344.76138 -0.17011095 -0.25859189 -0.22858195 -0.023158997 -344.76138 0 935580 -344.76138 -344.76138 0.00097140041 0.0010952009 -0.0074490502 0.0092680505 -344.76138 0 Loop time of 18.2168 on 1 procs for 818 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 = -344.761300733 -344.761375215 -344.761375215 Force two-norm initial, final = 0.183971 1.48496e-05 Force max component initial, final = 0.12912 1.1369e-05 Final line search alpha, max atom move = 1 1.1369e-05 Iterations, force evaluations = 818 1636 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.543 | 16.543 | 16.543 | 0.0 | 90.81 Neigh | 0.3786 | 0.3786 | 0.3786 | 0.0 | 2.08 Comm | 0.2988 | 0.2988 | 0.2988 | 0.0 | 1.64 Output | 0.00031185 | 0.00031185 | 0.00031185 | 0.0 | 0.00 Modify | 0.0018103 | 0.0018103 | 0.0018103 | 0.0 | 0.01 Other | | 0.9941 | | | 5.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5881 ave 5881 max 5881 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35830 ave 35830 max 35830 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35830 Ave neighs/atom = 308.879 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 : 935580 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 935580 -344.79299 -344.79299 -55.198747 189.70768 -134.99336 -220.31056 -344.79299 0 935600 -344.79326 -344.79326 -49.197803 19.203548 -37.671267 -129.12569 -344.79326 0 935700 -344.79331 -344.79331 2.7223624 2.5146157 -0.03476763 5.6872393 -344.79331 0 935800 -344.79331 -344.79331 -0.11523456 0.16112753 0.13776037 -0.64459158 -344.79331 0 935900 -344.79331 -344.79331 0.042758499 -0.28754841 0.47554156 -0.059717661 -344.79331 0 936000 -344.79331 -344.79331 -0.033152879 -0.066105752 -0.065687372 0.032334487 -344.79331 0 936100 -344.79331 -344.79331 0.017687138 -0.0034623002 0.0015483605 0.054975355 -344.79331 0 936200 -344.79331 -344.79331 0.0054792313 0.016551852 0.016074993 -0.01618915 -344.79331 0 936300 -344.79331 -344.79331 0.00082306067 0.0017182214 -0.0018236261 0.0025745867 -344.79331 0 936400 -344.79331 -344.79331 -3.9882402e-07 -1.3332509e-05 -1.2575154e-05 2.4711191e-05 -344.79331 0 936500 -344.79331 -344.79331 2.5129558e-07 2.6911782e-07 1.4487912e-07 3.398898e-07 -344.79331 0 936600 -344.79331 -344.79331 -1.3317908e-08 -5.0643833e-09 -1.2064999e-08 -2.282434e-08 -344.79331 0 936657 -344.79331 -344.79331 3.1843899e-09 5.5881787e-09 1.3670561e-09 2.597935e-09 -344.79331 0 Loop time of 22.7577 on 1 procs for 1077 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 = -344.792994291 -344.793309859 -344.793309859 Force two-norm initial, final = 0.400577 8.44144e-12 Force max component initial, final = 0.270238 6.85339e-12 Final line search alpha, max atom move = 1 6.85339e-12 Iterations, force evaluations = 1077 2154 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.589 | 20.589 | 20.589 | 0.0 | 90.47 Neigh | 0.39554 | 0.39554 | 0.39554 | 0.0 | 1.74 Comm | 0.49776 | 0.49776 | 0.49776 | 0.0 | 2.19 Output | 0.00041842 | 0.00041842 | 0.00041842 | 0.0 | 0.00 Modify | 0.038966 | 0.038966 | 0.038966 | 0.0 | 0.17 Other | | 1.236 | | | 5.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5880 ave 5880 max 5880 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35874 ave 35874 max 35874 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35874 Ave neighs/atom = 309.259 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 : 936657 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 936657 -344.83923 -344.83923 -74.897471 298.02507 -208.69984 -314.01764 -344.83923 0 936700 -344.83986 -344.83986 -1.3483592 -19.114998 -7.4535849 22.523506 -344.83986 0 936800 -344.83989 -344.83989 1.5602552 2.6324047 -0.12969292 2.1780538 -344.83989 0 936900 -344.83989 -344.83989 -0.30392457 -0.27390337 -0.40792193 -0.22994843 -344.83989 0 937000 -344.83989 -344.83989 0.032172585 -0.066505149 -0.043551059 0.20657396 -344.83989 0 937100 -344.83989 -344.83989 -0.0041420246 0.077050778 -0.098267856 0.0087910044 -344.83989 0 937200 -344.83989 -344.83989 -0.0028149963 0.0055775016 0.037826779 -0.05184927 -344.83989 0 937300 -344.83989 -344.83989 0.0069932923 -0.022277356 0.016921134 0.026336099 -344.83989 0 937400 -344.83989 -344.83989 -0.00057444897 0.0010272521 -0.00025826744 -0.0024923315 -344.83989 0 937500 -344.83989 -344.83989 -0.00034433316 0.00031660549 -0.00089073171 -0.00045887328 -344.83989 0 937600 -344.83989 -344.83989 -7.3191047e-07 -7.8721386e-07 -7.8602984e-07 -6.2248769e-07 -344.83989 0 937700 -344.83989 -344.83989 1.0569839e-07 2.2259777e-07 1.8327142e-08 7.6170251e-08 -344.83989 0 937732 -344.83989 -344.83989 6.2252918e-09 2.0096536e-08 -4.2937316e-09 2.873071e-09 -344.83989 0 Loop time of 22.5917 on 1 procs for 1075 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -344.839226528 -344.83988724 -344.83988724 Force two-norm initial, final = 0.599661 2.63992e-11 Force max component initial, final = 0.385159 2.46429e-11 Final line search alpha, max atom move = 1 2.46429e-11 Iterations, force evaluations = 1075 2150 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.595 | 20.595 | 20.595 | 0.0 | 91.16 Neigh | 0.2872 | 0.2872 | 0.2872 | 0.0 | 1.27 Comm | 0.54627 | 0.54627 | 0.54627 | 0.0 | 2.42 Output | 0.00041723 | 0.00041723 | 0.00041723 | 0.0 | 0.00 Modify | 0.022626 | 0.022626 | 0.022626 | 0.0 | 0.10 Other | | 1.14 | | | 5.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5879 ave 5879 max 5879 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35854 ave 35854 max 35854 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35854 Ave neighs/atom = 309.086 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 : 937732 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 937732 -344.89581 -344.89581 -76.700114 403.43884 -276.22837 -357.31081 -344.89581 0 937800 -344.89673 -344.89673 7.8586431 21.522355 -3.9922077 6.0457822 -344.89673 0 937900 -344.89676 -344.89676 8.5807007 12.970404 4.1997257 8.5719728 -344.89676 0 938000 -344.89676 -344.89676 -0.19569021 0.54011534 -0.94507875 -0.18210723 -344.89676 0 938100 -344.89676 -344.89676 -0.8375215 -0.75508637 -0.7034145 -1.0540636 -344.89676 0 938200 -344.89676 -344.89676 -0.18229283 -0.33298559 -0.31738904 0.10349613 -344.89676 0 938300 -344.89676 -344.89676 -0.21684687 -0.37969452 -0.36608336 0.095237278 -344.89676 0 938400 -344.89676 -344.89676 0.099184344 0.11965146 0.079732711 0.098168862 -344.89676 0 938500 -344.89676 -344.89676 -0.013068738 0.0074516957 -0.013676651 -0.032981259 -344.89676 0 938600 -344.89676 -344.89676 -0.00079778026 -0.0043177708 0.024471151 -0.022546721 -344.89676 0 938637 -344.89676 -344.89676 -0.00057324833 -0.002597305 0.0088715716 -0.0079940115 -344.89676 0 Loop time of 19.1908 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 = -344.895808926 -344.89676276 -344.89676276 Force two-norm initial, final = 0.754363 1.58698e-05 Force max component initial, final = 0.4948 1.08825e-05 Final line search alpha, max atom move = 1 1.08825e-05 Iterations, force evaluations = 905 1810 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.192 | 17.192 | 17.192 | 0.0 | 89.59 Neigh | 0.52072 | 0.52072 | 0.52072 | 0.0 | 2.71 Comm | 0.46599 | 0.46599 | 0.46599 | 0.0 | 2.43 Output | 0.00036001 | 0.00036001 | 0.00036001 | 0.0 | 0.00 Modify | 0.022308 | 0.022308 | 0.022308 | 0.0 | 0.12 Other | | 0.989 | | | 5.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5878 ave 5878 max 5878 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35870 ave 35870 max 35870 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35870 Ave neighs/atom = 309.224 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 : 938637 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 938637 -344.95625 -344.95625 -90.945934 456.81697 -346.09744 -383.55734 -344.95625 0 938700 -344.95737 -344.95737 -36.91175 -44.268939 -14.635967 -51.830344 -344.95737 0 938800 -344.95738 -344.95738 0.95623871 0.56729557 0.45324076 1.8481798 -344.95738 0 938900 -344.95738 -344.95738 -0.17306155 0.093852834 -1.7281679 1.1151304 -344.95738 0 939000 -344.95738 -344.95738 0.037116329 0.12652002 -0.075745911 0.060574881 -344.95738 0 939100 -344.95738 -344.95738 -0.084471483 -0.062976748 -0.081017583 -0.10942012 -344.95738 0 939200 -344.95738 -344.95738 -0.0098839734 -0.0031347976 -0.0067246988 -0.019792424 -344.95738 0 939300 -344.95738 -344.95738 -0.00074645993 0.00054999786 -0.0021751834 -0.00061419427 -344.95738 0 939400 -344.95738 -344.95738 -4.2780718e-08 1.986008e-06 9.6510537e-07 -3.0794555e-06 -344.95738 0 939500 -344.95738 -344.95738 2.5625076e-10 2.2455757e-09 7.5303171e-10 -2.2298551e-09 -344.95738 0 939509 -344.95738 -344.95738 -2.2859134e-09 1.3772674e-09 2.9806886e-09 -1.1215696e-08 -344.95738 0 Loop time of 18.4395 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 = -344.956250665 -344.957384915 -344.957384915 Force two-norm initial, final = 0.857421 1.63653e-11 Force max component initial, final = 0.560251 1.37566e-11 Final line search alpha, max atom move = 1 1.37566e-11 Iterations, force evaluations = 872 1744 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.561 | 16.561 | 16.561 | 0.0 | 89.81 Neigh | 0.47964 | 0.47964 | 0.47964 | 0.0 | 2.60 Comm | 0.31936 | 0.31936 | 0.31936 | 0.0 | 1.73 Output | 0.00035429 | 0.00035429 | 0.00035429 | 0.0 | 0.00 Modify | 0.018113 | 0.018113 | 0.018113 | 0.0 | 0.10 Other | | 1.061 | | | 5.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5886 ave 5886 max 5886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35874 ave 35874 max 35874 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35874 Ave neighs/atom = 309.259 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 : 939509 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 939509 -345.01211 -345.01211 -88.900879 492.18279 -403.8819 -355.00352 -345.01211 0 939600 -345.01312 -345.01312 -1.7420761 -14.357095 0.30204167 8.8288256 -345.01312 0 939700 -345.01313 -345.01313 0.11722695 -0.65255517 3.1466667 -2.1424306 -345.01313 0 939800 -345.01313 -345.01313 -0.084685161 0.45401289 1.6220768 -2.3301452 -345.01313 0 939900 -345.01313 -345.01313 -0.039150593 -0.059934099 -0.04788573 -0.0096319505 -345.01313 0 940000 -345.01313 -345.01313 -0.029275677 -0.050213925 -0.016152161 -0.021460944 -345.01313 0 940100 -345.01313 -345.01313 0.0018539989 0.001799074 -0.00013173672 0.0038946594 -345.01313 0 940200 -345.01313 -345.01313 -4.3671404e-05 0.00011444388 -3.1351283e-05 -0.0002141068 -345.01313 0 940300 -345.01313 -345.01313 6.5785195e-08 1.7307525e-08 6.2321243e-08 1.1772682e-07 -345.01313 0 940316 -345.01313 -345.01313 1.2295078e-08 -2.3151966e-09 1.1283152e-08 2.791728e-08 -345.01313 0 Loop time of 17.4097 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 = -345.012105737 -345.013133933 -345.013133933 Force two-norm initial, final = 0.903367 9.45267e-11 Force max component initial, final = 0.603571 3.42382e-11 Final line search alpha, max atom move = 1 3.42382e-11 Iterations, force evaluations = 807 1614 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.431 | 15.431 | 15.431 | 0.0 | 88.63 Neigh | 0.80524 | 0.80524 | 0.80524 | 0.0 | 4.63 Comm | 0.27454 | 0.27454 | 0.27454 | 0.0 | 1.58 Output | 0.00029707 | 0.00029707 | 0.00029707 | 0.0 | 0.00 Modify | 0.0017502 | 0.0017502 | 0.0017502 | 0.0 | 0.01 Other | | 0.8973 | | | 5.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5878 ave 5878 max 5878 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35878 ave 35878 max 35878 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35878 Ave neighs/atom = 309.293 Neighbor list builds = 116 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 : 940316 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 940316 -345.05316 -345.05316 -68.248501 501.33332 -444.088 -261.99083 -345.05316 0 940400 -345.05383 -345.05383 -0.5441077 -6.1092144 5.6002705 -1.1233792 -345.05383 0 940500 -345.05384 -345.05384 1.7076425 1.1759659 2.485297 1.4616645 -345.05384 0 940600 -345.05384 -345.05384 1.865112 2.3738439 1.3828062 1.8386858 -345.05384 0 940700 -345.05384 -345.05384 0.093691271 0.0095148092 0.19797242 0.073586588 -345.05384 0 940800 -345.05384 -345.05384 0.043719299 0.063161206 0.075957735 -0.0079610425 -345.05384 0 940900 -345.05384 -345.05384 0.095262793 0.11547138 0.11169085 0.058626151 -345.05384 0 941000 -345.05384 -345.05384 0.02461743 0.034563382 0.01166921 0.027619698 -345.05384 0 941100 -345.05384 -345.05384 -0.00067452937 0.0096565692 -0.015694835 0.0040146775 -345.05384 0 941200 -345.05384 -345.05384 -7.2594143e-05 -9.5471458e-06 -0.00012267491 -8.556037e-05 -345.05384 0 941300 -345.05384 -345.05384 -2.2977484e-07 1.0000796e-06 -5.5463132e-07 -1.1347728e-06 -345.05384 0 941317 -345.05384 -345.05384 5.4261687e-08 7.8822969e-08 1.002505e-07 -1.6288408e-08 -345.05384 0 Loop time of 21.1005 on 1 procs for 1001 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -345.053162649 -345.053837413 -345.053837413 Force two-norm initial, final = 0.887112 2.42396e-10 Force max component initial, final = 0.614737 1.22958e-10 Final line search alpha, max atom move = 1 1.22958e-10 Iterations, force evaluations = 1001 2002 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.311 | 19.311 | 19.311 | 0.0 | 91.52 Neigh | 0.25954 | 0.25954 | 0.25954 | 0.0 | 1.23 Comm | 0.38392 | 0.38392 | 0.38392 | 0.0 | 1.82 Output | 0.00039291 | 0.00039291 | 0.00039291 | 0.0 | 0.00 Modify | 0.042925 | 0.042925 | 0.042925 | 0.0 | 0.20 Other | | 1.103 | | | 5.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5878 ave 5878 max 5878 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35878 ave 35878 max 35878 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35878 Ave neighs/atom = 309.293 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 : 941317 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 941317 -345.06865 -345.06865 -22.108284 492.16724 -461.88625 -96.60584 -345.06865 0 941400 -345.06895 -345.06895 1.4073722 -3.8129099 11.499534 -3.4645076 -345.06895 0 941500 -345.06895 -345.06895 0.05761506 -0.44742412 -0.038917108 0.65918641 -345.06895 0 941600 -345.06895 -345.06895 0.44622236 0.55327413 0.29067403 0.49471893 -345.06895 0 941700 -345.06895 -345.06895 0.0092350438 0.00057820837 0.01592205 0.011204873 -345.06895 0 941800 -345.06895 -345.06895 6.1761447e-05 0.00013001075 0.00020478081 -0.00014950722 -345.06895 0 941900 -345.06895 -345.06895 1.0112361e-08 -1.8330863e-05 9.2887235e-06 9.0724769e-06 -345.06895 0 942000 -345.06895 -345.06895 -8.7110792e-09 -4.1913046e-09 -1.6564969e-08 -5.3769644e-09 -345.06895 0 942028 -345.06895 -345.06895 2.1003046e-10 -6.6332101e-09 7.2844403e-09 -2.1138886e-11 -345.06895 0 Loop time of 14.931 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 = -345.068654825 -345.068948625 -345.068948625 Force two-norm initial, final = 0.837025 1.22894e-11 Force max component initial, final = 0.603457 8.93446e-12 Final line search alpha, max atom move = 1 8.93446e-12 Iterations, force evaluations = 711 1422 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.524 | 13.524 | 13.524 | 0.0 | 90.57 Neigh | 0.23362 | 0.23362 | 0.23362 | 0.0 | 1.56 Comm | 0.32378 | 0.32378 | 0.32378 | 0.0 | 2.17 Output | 0.00025296 | 0.00025296 | 0.00025296 | 0.0 | 0.00 Modify | 0.021933 | 0.021933 | 0.021933 | 0.0 | 0.15 Other | | 0.8278 | | | 5.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5878 ave 5878 max 5878 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35878 ave 35878 max 35878 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35878 Ave neighs/atom = 309.293 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 : 942028 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 942028 -345.04897 -345.04897 32.642184 435.6274 -467.93072 130.22987 -345.04897 0 942100 -345.04929 -345.04929 0.5709589 -2.9697663 1.7541549 2.9284881 -345.04929 0 942200 -345.0493 -345.0493 0.61102482 0.78980088 0.69897807 0.3442955 -345.0493 0 942300 -345.0493 -345.0493 0.086234918 0.29219163 0.25690372 -0.2903906 -345.0493 0 942400 -345.0493 -345.0493 -0.029395293 0.23899248 0.10925378 -0.43643214 -345.0493 0 942500 -345.0493 -345.0493 0.0090656122 -0.018622538 -0.024215697 0.070035071 -345.0493 0 942600 -345.0493 -345.0493 -0.0052194654 -0.0084877995 -0.010481278 0.0033106818 -345.0493 0 942670 -345.0493 -345.0493 -0.014190389 -0.01338889 -0.004299056 -0.024883222 -345.0493 0 Loop time of 13.5874 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 = -345.048971268 -345.049300857 -345.049300857 Force two-norm initial, final = 0.801824 3.52933e-05 Force max component initial, final = 0.573728 3.05083e-05 Final line search alpha, max atom move = 1 3.05083e-05 Iterations, force evaluations = 642 1284 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.146 | 12.146 | 12.146 | 0.0 | 89.39 Neigh | 0.44635 | 0.44635 | 0.44635 | 0.0 | 3.29 Comm | 0.39022 | 0.39022 | 0.39022 | 0.0 | 2.87 Output | 0.00023985 | 0.00023985 | 0.00023985 | 0.0 | 0.00 Modify | 0.0013885 | 0.0013885 | 0.0013885 | 0.0 | 0.01 Other | | 0.6028 | | | 4.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5878 ave 5878 max 5878 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35878 ave 35878 max 35878 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35878 Ave neighs/atom = 309.293 Neighbor list builds = 55 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 : 942670 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 942670 -344.98773 -344.98773 98.239583 339.85958 -448.42248 403.28165 -344.98773 0 942700 -344.98888 -344.98888 -5.2326567 -3.4003201 -1.4390411 -10.858609 -344.98888 0 942800 -344.98897 -344.98897 0.82115338 4.4015874 -0.095192543 -1.8429347 -344.98897 0 942900 -344.98897 -344.98897 0.5488076 0.26994663 3.1857853 -1.8093091 -344.98897 0 943000 -344.98897 -344.98897 0.25018956 0.2238732 -0.42918591 0.95588138 -344.98897 0 943100 -344.98897 -344.98897 -0.011799643 -0.079812042 0.24934383 -0.20493072 -344.98897 0 943200 -344.98897 -344.98897 0.16219427 0.2204875 0.1191562 0.14693912 -344.98897 0 943300 -344.98897 -344.98897 0.068641458 0.21005357 0.040753168 -0.044882362 -344.98897 0 943400 -344.98897 -344.98897 -0.11732747 -0.12851385 -0.022370646 -0.2010979 -344.98897 0 943500 -344.98897 -344.98897 -0.0056419589 0.037018003 0.00094336046 -0.05488724 -344.98897 0 943600 -344.98897 -344.98897 0.0033755515 0.03932339 0.0069380569 -0.036134792 -344.98897 0 943700 -344.98897 -344.98897 0.016334465 0.033695557 0.042113243 -0.026805404 -344.98897 0 943759 -344.98897 -344.98897 -0.001654499 0.0013157126 0.014826819 -0.021106029 -344.98897 0 Loop time of 23.1541 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 = -344.98773211 -344.988972583 -344.988972583 Force two-norm initial, final = 0.862093 4.58884e-05 Force max component initial, final = 0.549825 2.58762e-05 Final line search alpha, max atom move = 1 2.58762e-05 Iterations, force evaluations = 1089 2178 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.755 | 20.755 | 20.755 | 0.0 | 89.64 Neigh | 0.57508 | 0.57508 | 0.57508 | 0.0 | 2.48 Comm | 0.50671 | 0.50671 | 0.50671 | 0.0 | 2.19 Output | 0.00042295 | 0.00042295 | 0.00042295 | 0.0 | 0.00 Modify | 0.0023296 | 0.0023296 | 0.0023296 | 0.0 | 0.01 Other | | 1.315 | | | 5.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5878 ave 5878 max 5878 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35878 ave 35878 max 35878 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35878 Ave neighs/atom = 309.293 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 : 943759 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 943759 -344.88395 -344.88395 167.19466 215.81 -405.39003 691.16401 -344.88395 0 943800 -344.88696 -344.88696 18.524336 29.584237 18.960251 7.0285206 -344.88696 0 943900 -344.88712 -344.88712 -0.66678286 2.9566937 -9.8367078 4.8796655 -344.88712 0 944000 -344.88713 -344.88713 0.81865874 1.3905964 0.2233328 0.84204698 -344.88713 0 944100 -344.88713 -344.88713 -0.13728732 -0.75243747 -0.33569233 0.67626783 -344.88713 0 944200 -344.88713 -344.88713 -0.0024810063 -0.0018018893 0.0040959366 -0.0097370662 -344.88713 0 944251 -344.88713 -344.88713 -0.00019009312 0.00014885173 0.00023004778 -0.00094917885 -344.88713 0 Loop time of 10.5892 on 1 procs for 492 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -344.883947139 -344.88712535 -344.88712535 Force two-norm initial, final = 1.04902 1.38951e-06 Force max component initial, final = 0.847538 1.16374e-06 Final line search alpha, max atom move = 1 1.16374e-06 Iterations, force evaluations = 492 984 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.3211 | 9.3211 | 9.3211 | 0.0 | 88.02 Neigh | 0.46644 | 0.46644 | 0.46644 | 0.0 | 4.40 Comm | 0.18211 | 0.18211 | 0.18211 | 0.0 | 1.72 Output | 0.00019908 | 0.00019908 | 0.00019908 | 0.0 | 0.00 Modify | 0.0010679 | 0.0010679 | 0.0010679 | 0.0 | 0.01 Other | | 0.6183 | | | 5.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5880 ave 5880 max 5880 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35882 ave 35882 max 35882 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35882 Ave neighs/atom = 309.328 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 : 944251 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 944251 -344.74279 -344.74279 232.0914 84.93852 -353.49296 964.82863 -344.74279 0 944300 -344.74832 -344.74832 13.393999 79.66922 -61.948942 22.46172 -344.74832 0 944400 -344.74862 -344.74862 -5.9229164 -6.2206236 -4.7318748 -6.8162508 -344.74862 0 944500 -344.74862 -344.74862 -0.54278084 -2.2717194 -0.79319864 1.4365755 -344.74862 0 944600 -344.74862 -344.74862 0.8965605 -0.30096461 1.3066818 1.6839643 -344.74862 0 944700 -344.74862 -344.74862 0.11787879 0.7105952 -1.1043123 0.74735345 -344.74862 0 944800 -344.74862 -344.74862 -0.061879188 -0.036214355 -0.077710886 -0.071712325 -344.74862 0 944900 -344.74862 -344.74862 0.0024136477 0.0035947484 0.00084940008 0.0027967947 -344.74862 0 945000 -344.74862 -344.74862 -1.3904032e-05 -1.0221264e-05 -1.7778132e-05 -1.3712701e-05 -344.74862 0 945100 -344.74862 -344.74862 4.6549728e-09 -2.9432053e-08 6.9483029e-09 3.6448668e-08 -344.74862 0 945154 -344.74862 -344.74862 -2.9588102e-09 -9.247365e-09 -6.184773e-10 9.8941186e-10 -344.74862 0 Loop time of 19.2663 on 1 procs for 903 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -344.742789408 -344.748621954 -344.748621954 Force two-norm initial, final = 1.31251 1.24004e-11 Force max component initial, final = 1.18331 1.13442e-11 Final line search alpha, max atom move = 1 1.13442e-11 Iterations, force evaluations = 903 1806 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.37 | 17.37 | 17.37 | 0.0 | 90.16 Neigh | 0.56482 | 0.56482 | 0.56482 | 0.0 | 2.93 Comm | 0.5237 | 0.5237 | 0.5237 | 0.0 | 2.72 Output | 0.00034761 | 0.00034761 | 0.00034761 | 0.0 | 0.00 Modify | 0.0019555 | 0.0019555 | 0.0019555 | 0.0 | 0.01 Other | | 0.8057 | | | 4.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5881 ave 5881 max 5881 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35882 ave 35882 max 35882 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35882 Ave neighs/atom = 309.328 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 : 945154 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 945154 -344.5741 -344.5741 287.26897 -44.119717 -300.57718 1206.5038 -344.5741 0 945200 -344.58224 -344.58224 103.97482 43.723702 116.53782 151.66294 -344.58224 0 945300 -344.58263 -344.58263 -0.040744984 6.4885082 0.7835983 -7.3943414 -344.58263 0 945400 -344.58265 -344.58265 4.9225084 7.0835941 -0.7378112 8.4217422 -344.58265 0 945500 -344.58265 -344.58265 -1.252471 -1.4917279 -2.9975129 0.7318279 -344.58265 0 945600 -344.58265 -344.58265 -0.058185828 -0.069054913 -0.052773449 -0.052729121 -344.58265 0 945700 -344.58265 -344.58265 -0.0038483314 -0.072892857 -0.036350215 0.097698077 -344.58265 0 945800 -344.58265 -344.58265 0.0049478604 -0.0042689127 0.063406603 -0.044294109 -344.58265 0 945886 -344.58265 -344.58265 0.07342031 0.054681154 0.0781286 0.087451176 -344.58265 0 Loop time of 16.1921 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 = -344.574096214 -344.582652434 -344.582652434 Force two-norm initial, final = 1.58541 0.000162101 Force max component initial, final = 1.48006 0.000107255 Final line search alpha, max atom move = 1 0.000107255 Iterations, force evaluations = 732 1464 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.077 | 14.077 | 14.077 | 0.0 | 86.94 Neigh | 1.077 | 1.077 | 1.077 | 0.0 | 6.65 Comm | 0.40423 | 0.40423 | 0.40423 | 0.0 | 2.50 Output | 0.00025916 | 0.00025916 | 0.00025916 | 0.0 | 0.00 Modify | 0.034125 | 0.034125 | 0.034125 | 0.0 | 0.21 Other | | 0.5993 | | | 3.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5890 ave 5890 max 5890 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35870 ave 35870 max 35870 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35870 Ave neighs/atom = 309.224 Neighbor list builds = 158 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 : 945886 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 945886 -344.38949 -344.38949 318.52781 -149.51097 -248.91703 1354.0114 -344.38949 0 945900 -344.39815 -344.39815 145.45311 199.88248 69.284309 167.19254 -344.39815 0 946000 -344.39996 -344.39996 18.135703 16.211023 5.8813303 32.314756 -344.39996 0 946100 -344.39999 -344.39999 -0.21257249 -0.26726031 -0.24108037 -0.12937678 -344.39999 0 946200 -344.39999 -344.39999 0.22014691 0.85283747 -1.1106125 0.91821577 -344.39999 0 946300 -344.39999 -344.39999 -0.022440503 0.0058611049 0.073480862 -0.14666348 -344.39999 0 946400 -344.39999 -344.39999 0.076773692 -0.056550926 0.14234289 0.14452911 -344.39999 0 946500 -344.39999 -344.39999 0.025347265 0.020523569 0.0010740959 0.05444413 -344.39999 0 946600 -344.39999 -344.39999 0.012401111 0.00082440187 0.0061152094 0.030263722 -344.39999 0 946608 -344.39999 -344.39999 0.0012491775 0.0011644882 0.00028809305 0.0022949511 -344.39999 0 Loop time of 15.5883 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 = -344.389490521 -344.399991921 -344.399991921 Force two-norm initial, final = 1.76539 2.24038e-05 Force max component initial, final = 1.66151 4.39271e-06 Final line search alpha, max atom move = 1 4.39271e-06 Iterations, force evaluations = 722 1444 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.709 | 13.709 | 13.709 | 0.0 | 87.94 Neigh | 0.7772 | 0.7772 | 0.7772 | 0.0 | 4.99 Comm | 0.41526 | 0.41526 | 0.41526 | 0.0 | 2.66 Output | 0.00029612 | 0.00029612 | 0.00029612 | 0.0 | 0.00 Modify | 0.0015512 | 0.0015512 | 0.0015512 | 0.0 | 0.01 Other | | 0.6851 | | | 4.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5890 ave 5890 max 5890 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35830 ave 35830 max 35830 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35830 Ave neighs/atom = 308.879 Neighbor list builds = 106 Dangerous builds = 60 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 946608 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 946608 -344.20005 -344.20005 335.29381 -229.18358 -187.04487 1422.1099 -344.20005 0 946700 -344.21113 -344.21113 -58.216543 -26.532139 -78.822534 -69.294955 -344.21113 0 946800 -344.2113 -344.2113 0.62696566 1.5986987 5.8186447 -5.5364464 -344.2113 0 946900 -344.2113 -344.2113 0.084408204 6.3210021 -4.3321718 -1.7356057 -344.2113 0 947000 -344.2113 -344.2113 -0.55317592 0.15073403 0.15462702 -1.9648888 -344.2113 0 947100 -344.2113 -344.2113 0.044756214 0.23062776 0.17394284 -0.27030196 -344.2113 0 947200 -344.2113 -344.2113 0.056198163 0.16955916 0.19928629 -0.20025097 -344.2113 0 947300 -344.2113 -344.2113 -0.20396937 -0.26786626 -0.18890904 -0.15513283 -344.2113 0 947400 -344.2113 -344.2113 0.077333501 0.044263166 0.065390646 0.12234669 -344.2113 0 947500 -344.2113 -344.2113 -0.0026767599 -0.00075575837 0.0041441105 -0.011418632 -344.2113 0 947522 -344.2113 -344.2113 -0.0068927373 -0.0013911005 -0.010724249 -0.0085628621 -344.2113 0 Loop time of 19.6575 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 = -344.200053585 -344.211303375 -344.211303375 Force two-norm initial, final = 1.85181 1.97534e-05 Force max component initial, final = 1.74568 1.31692e-05 Final line search alpha, max atom move = 1 1.31692e-05 Iterations, force evaluations = 914 1828 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.46 | 17.46 | 17.46 | 0.0 | 88.82 Neigh | 0.84108 | 0.84108 | 0.84108 | 0.0 | 4.28 Comm | 0.30573 | 0.30573 | 0.30573 | 0.0 | 1.56 Output | 0.00033569 | 0.00033569 | 0.00033569 | 0.0 | 0.00 Modify | 0.018171 | 0.018171 | 0.018171 | 0.0 | 0.09 Other | | 1.032 | | | 5.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5890 ave 5890 max 5890 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35787 ave 35787 max 35787 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35787 Ave neighs/atom = 308.509 Neighbor list builds = 118 Dangerous builds = 71 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 947522 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 947522 -344.01468 -344.01468 325.20573 -292.05176 -154.90529 1422.5742 -344.01468 0 947600 -344.02552 -344.02552 -15.211305 25.327145 -27.615277 -43.345782 -344.02552 0 947700 -344.02563 -344.02563 -4.1681433 -1.7630807 -6.1170218 -4.6243274 -344.02563 0 947800 -344.02563 -344.02563 -2.1576312 -2.9468785 -4.5291195 1.0031043 -344.02563 0 947900 -344.02563 -344.02563 0.937103 0.10373628 0.48822001 2.2193527 -344.02563 0 948000 -344.02563 -344.02563 -0.17514992 -0.26744561 -0.31087903 0.052874903 -344.02563 0 948100 -344.02563 -344.02563 0.059524058 0.088415713 0.10349306 -0.013336599 -344.02563 0 948200 -344.02563 -344.02563 -0.03627419 -0.05074694 -0.048714291 -0.0093613381 -344.02563 0 948300 -344.02563 -344.02563 -7.0261677e-05 -0.00027167683 9.4463944e-05 -3.3572144e-05 -344.02563 0 948365 -344.02563 -344.02563 -1.034811e-07 -9.0345238e-07 -1.0685453e-07 6.9986362e-07 -344.02563 0 Loop time of 18.0849 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 = -344.014676456 -344.025628256 -344.025628256 Force two-norm initial, final = 1.86043 2.40238e-09 Force max component initial, final = 1.74691 1.1101e-09 Final line search alpha, max atom move = 1 1.1101e-09 Iterations, force evaluations = 843 1686 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.11 | 16.11 | 16.11 | 0.0 | 89.08 Neigh | 0.71148 | 0.71148 | 0.71148 | 0.0 | 3.93 Comm | 0.42592 | 0.42592 | 0.42592 | 0.0 | 2.36 Output | 0.00035167 | 0.00035167 | 0.00035167 | 0.0 | 0.00 Modify | 0.0017519 | 0.0017519 | 0.0017519 | 0.0 | 0.01 Other | | 0.8353 | | | 4.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5890 ave 5890 max 5890 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35759 ave 35759 max 35759 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35759 Ave neighs/atom = 308.267 Neighbor list builds = 94 Dangerous builds = 54 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 948365 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 948365 -344.01899 -344.01899 7.0779269 -2.0942991 -21.953653 45.281733 -344.01899 0 948400 -344.019 -344.019 -2.7276089 1.7781748 -9.2201095 -0.74089216 -344.019 0 948500 -344.019 -344.019 -0.073479516 -0.010942006 0.26464518 -0.47414173 -344.019 0 948600 -344.019 -344.019 0.0071387543 0.037652632 -0.1708601 0.15462373 -344.019 0 948700 -344.019 -344.019 0.019142006 0.065375895 0.054174395 -0.062124273 -344.019 0 948800 -344.019 -344.019 -0.00027153508 -0.0010627878 0.0038327244 -0.0035845418 -344.019 0 948900 -344.019 -344.019 1.1882213e-05 -1.3873937e-05 3.3996096e-06 4.6120967e-05 -344.019 0 949000 -344.019 -344.019 -3.3216312e-07 -8.8285987e-08 -6.6373706e-07 -2.444663e-07 -344.019 0 949100 -344.019 -344.019 3.5891337e-09 1.2839172e-09 -1.5009187e-09 1.0984403e-08 -344.019 0 949192 -344.019 -344.019 3.9538277e-09 2.9341275e-09 3.641906e-09 5.2854495e-09 -344.019 0 Loop time of 17.0961 on 1 procs for 827 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -344.018989266 -344.019001892 -344.019001892 Force two-norm initial, final = 0.0640559 9.91677e-12 Force max component initial, final = 0.0556269 6.49292e-12 Final line search alpha, max atom move = 1 6.49292e-12 Iterations, force evaluations = 827 1654 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.786 | 15.786 | 15.786 | 0.0 | 92.34 Neigh | 0.049815 | 0.049815 | 0.049815 | 0.0 | 0.29 Comm | 0.24266 | 0.24266 | 0.24266 | 0.0 | 1.42 Output | 0.00032401 | 0.00032401 | 0.00032401 | 0.0 | 0.00 Modify | 0.0017316 | 0.0017316 | 0.0017316 | 0.0 | 0.01 Other | | 1.016 | | | 5.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5890 ave 5890 max 5890 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35759 ave 35759 max 35759 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35759 Ave neighs/atom = 308.267 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 : 949192 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 949192 -343.83327 -343.83327 314.98962 -311.03669 -116.56523 1372.5708 -343.83327 0 949200 -343.84059 -343.84059 142.06756 -351.84641 811.4388 -33.389707 -343.84059 0 949300 -343.84314 -343.84314 -24.807727 4.2935089 -46.822949 -31.89374 -343.84314 0 949400 -343.8432 -343.8432 -0.63927175 -0.78848796 -0.98276979 -0.1465575 -343.8432 0 949500 -343.8432 -343.8432 1.3313319 0.41161718 1.3532124 2.2291662 -343.8432 0 949600 -343.8432 -343.8432 -0.79829467 -0.66043288 -0.88359856 -0.85085257 -343.8432 0 949700 -343.8432 -343.8432 0.035807485 -0.014402409 0.065612311 0.056212552 -343.8432 0 949800 -343.8432 -343.8432 0.012123583 0.01798329 -0.0064845109 0.02487197 -343.8432 0 949900 -343.8432 -343.8432 -0.016165694 0.020203646 0.03274477 -0.1014455 -343.8432 0 950000 -343.8432 -343.8432 -7.7657464e-05 3.6060314e-05 -0.00014864154 -0.00012039117 -343.8432 0 950100 -343.8432 -343.8432 -7.4939158e-08 5.4024029e-07 -4.3841175e-07 -3.2664602e-07 -343.8432 0 950131 -343.8432 -343.8432 2.0315468e-08 6.5605671e-07 -2.214718e-07 -3.7363851e-07 -343.8432 0 Loop time of 20.1637 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 = -343.833270339 -343.843203318 -343.843203318 Force two-norm initial, final = 1.79771 1.01571e-09 Force max component initial, final = 1.68617 8.0642e-10 Final line search alpha, max atom move = 1 8.0642e-10 Iterations, force evaluations = 939 1878 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.836 | 17.836 | 17.836 | 0.0 | 88.46 Neigh | 0.83878 | 0.83878 | 0.83878 | 0.0 | 4.16 Comm | 0.46598 | 0.46598 | 0.46598 | 0.0 | 2.31 Output | 0.0003562 | 0.0003562 | 0.0003562 | 0.0 | 0.00 Modify | 0.0019755 | 0.0019755 | 0.0019755 | 0.0 | 0.01 Other | | 1.02 | | | 5.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5890 ave 5890 max 5890 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35727 ave 35727 max 35727 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35727 Ave neighs/atom = 307.991 Neighbor list builds = 120 Dangerous builds = 73 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 950131 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 950131 -343.67522 -343.67522 285.86295 -326.40501 -82.519767 1266.5136 -343.67522 0 950200 -343.68329 -343.68329 16.882003 -70.257546 29.318593 91.584961 -343.68329 0 950300 -343.68349 -343.68349 -0.74342656 8.3664723 -5.8504253 -4.7463267 -343.68349 0 950400 -343.6835 -343.6835 1.6114195 0.36260405 1.0904104 3.3812441 -343.6835 0 950500 -343.6835 -343.6835 0.070678217 0.30859777 0.10116361 -0.19772673 -343.6835 0 950600 -343.6835 -343.6835 -0.28287307 0.027238318 0.27008922 -1.1459467 -343.6835 0 950700 -343.6835 -343.6835 -0.0068183747 -0.013598818 -0.0047090393 -0.0021472671 -343.6835 0 950800 -343.6835 -343.6835 0.004260022 0.0076557403 0.0039192894 0.0012050362 -343.6835 0 950900 -343.6835 -343.6835 -0.0002661893 -0.00028484361 -0.00028143323 -0.00023229106 -343.6835 0 950952 -343.6835 -343.6835 -1.1312298e-07 3.874108e-07 2.7937445e-08 -7.5471718e-07 -343.6835 0 Loop time of 17.8361 on 1 procs for 821 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.675220232 -343.683500722 -343.683500722 Force two-norm initial, final = 1.66665 1.96954e-09 Force max component initial, final = 1.55648 9.27395e-10 Final line search alpha, max atom move = 1 9.27395e-10 Iterations, force evaluations = 821 1642 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.571 | 15.571 | 15.571 | 0.0 | 87.30 Neigh | 0.85279 | 0.85279 | 0.85279 | 0.0 | 4.78 Comm | 0.39501 | 0.39501 | 0.39501 | 0.0 | 2.21 Output | 0.00029802 | 0.00029802 | 0.00029802 | 0.0 | 0.00 Modify | 0.022095 | 0.022095 | 0.022095 | 0.0 | 0.12 Other | | 0.9947 | | | 5.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5889 ave 5889 max 5889 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35716 ave 35716 max 35716 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35716 Ave neighs/atom = 307.897 Neighbor list builds = 124 Dangerous builds = 74 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 950952 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 950952 -343.53733 -343.53733 254.95792 -297.58791 -59.781401 1122.2431 -343.53733 0 951000 -343.54347 -343.54347 -9.8655117 14.599165 -40.187887 -4.0078138 -343.54347 0 951100 -343.54373 -343.54373 -2.2906916 3.0543861 4.6645251 -14.590986 -343.54373 0 951200 -343.54374 -343.54374 1.559748 -2.4990295 1.3279989 5.8502746 -343.54374 0 951300 -343.54374 -343.54374 -0.43859181 -0.76238204 -0.95015157 0.39675818 -343.54374 0 951400 -343.54374 -343.54374 0.28478858 -0.10165701 0.048562948 0.9074598 -343.54374 0 951500 -343.54374 -343.54374 0.082811717 -0.019076168 0.024816364 0.24269496 -343.54374 0 951600 -343.54374 -343.54374 0.10653162 0.072362035 0.11942746 0.12780537 -343.54374 0 951700 -343.54374 -343.54374 0.059982044 0.066420505 0.058453545 0.055072081 -343.54374 0 951800 -343.54374 -343.54374 -0.00096504549 -0.0004840865 -0.0014489993 -0.00096205066 -343.54374 0 951804 -343.54374 -343.54374 3.1016225e-05 0.00030875518 -0.0001198937 -9.5812798e-05 -343.54374 0 Loop time of 18.4875 on 1 procs for 852 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.537327329 -343.543738862 -343.543738862 Force two-norm initial, final = 1.47787 8.67193e-07 Force max component initial, final = 1.37967 3.79764e-07 Final line search alpha, max atom move = 1 3.79764e-07 Iterations, force evaluations = 852 1704 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.393 | 16.393 | 16.393 | 0.0 | 88.67 Neigh | 0.77556 | 0.77556 | 0.77556 | 0.0 | 4.20 Comm | 0.39261 | 0.39261 | 0.39261 | 0.0 | 2.12 Output | 0.00031471 | 0.00031471 | 0.00031471 | 0.0 | 0.00 Modify | 0.001807 | 0.001807 | 0.001807 | 0.0 | 0.01 Other | | 0.9246 | | | 5.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5880 ave 5880 max 5880 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35748 ave 35748 max 35748 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35748 Ave neighs/atom = 308.172 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 : 951804 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 951804 -343.4216 -343.4216 221.37778 -249.35067 -39.309265 952.79327 -343.4216 0 951900 -343.42617 -343.42617 -8.8420956 0.16491621 -18.94678 -7.7444235 -343.42617 0 952000 -343.42618 -343.42618 0.38927012 0.7312567 0.48132076 -0.044767093 -343.42618 0 952100 -343.42619 -343.42619 -0.54815369 -1.038574 -0.89395701 0.28806992 -343.42619 0 952200 -343.42619 -343.42619 -0.066129317 -0.046059193 -0.033039749 -0.11928901 -343.42619 0 952300 -343.42619 -343.42619 -0.0050944948 -0.016325652 -0.01187147 0.012913638 -343.42619 0 952400 -343.42619 -343.42619 0.00010095119 -0.00024708161 0.00043493269 0.0001150025 -343.42619 0 952500 -343.42619 -343.42619 -1.6345741e-06 -4.4873359e-07 3.2279131e-07 -4.7777801e-06 -343.42619 0 952505 -343.42619 -343.42619 1.067839e-07 5.1547425e-08 -2.0349984e-07 4.7230411e-07 -343.42619 0 Loop time of 14.9705 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 = -343.421601865 -343.426185443 -343.426185443 Force two-norm initial, final = 1.25274 8.61236e-10 Force max component initial, final = 1.17174 5.80802e-10 Final line search alpha, max atom move = 1 5.80802e-10 Iterations, force evaluations = 701 1402 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.498 | 13.498 | 13.498 | 0.0 | 90.16 Neigh | 0.45527 | 0.45527 | 0.45527 | 0.0 | 3.04 Comm | 0.26105 | 0.26105 | 0.26105 | 0.0 | 1.74 Output | 0.00025487 | 0.00025487 | 0.00025487 | 0.0 | 0.00 Modify | 0.0015047 | 0.0015047 | 0.0015047 | 0.0 | 0.01 Other | | 0.7549 | | | 5.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5879 ave 5879 max 5879 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35734 ave 35734 max 35734 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35734 Ave neighs/atom = 308.052 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 : 952505 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 952505 -343.32951 -343.32951 175.49362 -208.98497 -28.141008 763.60684 -343.32951 0 952600 -343.33242 -343.33242 7.7220345 4.7947019 12.258561 6.1128404 -343.33242 0 952700 -343.33244 -343.33244 -0.55990685 -1.1609301 -0.8231224 0.30433192 -343.33244 0 952800 -343.33244 -343.33244 -0.27386059 -0.20466344 0.17535593 -0.79227427 -343.33244 0 952900 -343.33244 -343.33244 -0.2153886 0.15295292 -0.35126359 -0.44785512 -343.33244 0 953000 -343.33244 -343.33244 0.052906735 0.075284469 -0.1564895 0.23992524 -343.33244 0 953100 -343.33244 -343.33244 -0.022920615 -0.081262117 0.026056112 -0.013555838 -343.33244 0 953125 -343.33244 -343.33244 -0.011160182 -0.018670416 -0.00030236349 -0.014507767 -343.33244 0 Loop time of 13.4709 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 = -343.329510972 -343.332442868 -343.332442868 Force two-norm initial, final = 1.00645 3.47165e-05 Force max component initial, final = 0.939351 2.2975e-05 Final line search alpha, max atom move = 1 2.2975e-05 Iterations, force evaluations = 620 1240 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.85 | 11.85 | 11.85 | 0.0 | 87.97 Neigh | 0.59629 | 0.59629 | 0.59629 | 0.0 | 4.43 Comm | 0.31079 | 0.31079 | 0.31079 | 0.0 | 2.31 Output | 0.020527 | 0.020527 | 0.020527 | 0.0 | 0.15 Modify | 0.001313 | 0.001313 | 0.001313 | 0.0 | 0.01 Other | | 0.6917 | | | 5.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5886 ave 5886 max 5886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35758 ave 35758 max 35758 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35758 Ave neighs/atom = 308.259 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 : 953125 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 953125 -343.26167 -343.26167 132.21729 -149.51934 -16.975627 563.14683 -343.26167 0 953200 -343.26327 -343.26327 -29.412163 -3.7815812 -43.915058 -40.539849 -343.26327 0 953300 -343.26329 -343.26329 -0.88962132 -6.8406834 -0.42437221 4.5961916 -343.26329 0 953400 -343.2633 -343.2633 -1.2884618 -1.21741 -1.3259224 -1.3220529 -343.2633 0 953500 -343.2633 -343.2633 -0.2588052 0.077741726 0.21418753 -1.0683449 -343.2633 0 953600 -343.2633 -343.2633 -0.052476251 0.01432103 -0.050743475 -0.12100631 -343.2633 0 953700 -343.2633 -343.2633 0.046681401 0.099791984 0.030844964 0.0094072559 -343.2633 0 953800 -343.2633 -343.2633 0.005044535 -0.0079568491 -0.092968643 0.1160591 -343.2633 0 953900 -343.2633 -343.2633 -0.0014108293 0.00067382128 0.0025844291 -0.0074907382 -343.2633 0 954000 -343.2633 -343.2633 -2.6573783e-07 -1.2229135e-06 1.3144297e-06 -8.8872961e-07 -343.2633 0 954031 -343.2633 -343.2633 -6.3246678e-06 -1.9292422e-05 3.6434118e-06 -3.3249936e-06 -343.2633 0 Loop time of 19.1349 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 = -343.261672905 -343.2632958 -343.2632958 Force two-norm initial, final = 0.740694 2.46138e-08 Force max component initial, final = 0.692918 2.3744e-08 Final line search alpha, max atom move = 1 2.3744e-08 Iterations, force evaluations = 906 1812 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.549 | 17.549 | 17.549 | 0.0 | 91.71 Neigh | 0.41477 | 0.41477 | 0.41477 | 0.0 | 2.17 Comm | 0.2284 | 0.2284 | 0.2284 | 0.0 | 1.19 Output | 0.00034499 | 0.00034499 | 0.00034499 | 0.0 | 0.00 Modify | 0.022258 | 0.022258 | 0.022258 | 0.0 | 0.12 Other | | 0.92 | | | 4.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5878 ave 5878 max 5878 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35782 ave 35782 max 35782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35782 Ave neighs/atom = 308.466 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 : 954031 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 954031 -343.2188 -343.2188 76.539681 -98.788771 -9.5998 338.00761 -343.2188 0 954100 -343.21943 -343.21943 1.2197113 0.65965868 1.1896965 1.8097788 -343.21943 0 954200 -343.21944 -343.21944 2.9021448 3.1807119 2.8055802 2.7201423 -343.21944 0 954300 -343.21944 -343.21944 2.7985717 2.0136328 3.5906283 2.7914541 -343.21944 0 954400 -343.21944 -343.21944 -0.49457338 -0.53051563 -0.46908105 -0.48412346 -343.21944 0 954500 -343.21944 -343.21944 -0.11971779 -0.28346656 0.62246997 -0.69815677 -343.21944 0 954600 -343.21944 -343.21944 0.3198346 0.41932288 0.23856696 0.30161398 -343.21944 0 954700 -343.21944 -343.21944 -0.019749691 -0.20474054 -0.022204656 0.16769612 -343.21944 0 954800 -343.21944 -343.21944 0.043637768 0.11751842 0.039309052 -0.025914171 -343.21944 0 954900 -343.21944 -343.21944 0.085910545 0.09057107 0.068656191 0.098504373 -343.21944 0 955000 -343.21944 -343.21944 0.018872701 -0.011370991 0.0334471 0.034541996 -343.21944 0 955100 -343.21944 -343.21944 0.0053632513 -0.0094885958 0.0044188321 0.021159517 -343.21944 0 955200 -343.21944 -343.21944 2.1400356e-06 7.93884e-06 -2.9394542e-06 1.4207211e-06 -343.21944 0 955300 -343.21944 -343.21944 -3.816921e-08 -1.1369395e-07 2.1903816e-07 -2.1985184e-07 -343.21944 0 955395 -343.21944 -343.21944 -4.2513402e-10 1.5416139e-09 -3.8521079e-10 -2.4318052e-09 -343.21944 0 Loop time of 28.7744 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 = -343.218795117 -343.219441979 -343.219441979 Force two-norm initial, final = 0.449203 4.28791e-12 Force max component initial, final = 0.415975 2.9927e-12 Final line search alpha, max atom move = 1 2.9927e-12 Iterations, force evaluations = 1364 2728 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.398 | 26.398 | 26.398 | 0.0 | 91.74 Neigh | 0.50083 | 0.50083 | 0.50083 | 0.0 | 1.74 Comm | 0.46861 | 0.46861 | 0.46861 | 0.0 | 1.63 Output | 0.00049615 | 0.00049615 | 0.00049615 | 0.0 | 0.00 Modify | 0.023328 | 0.023328 | 0.023328 | 0.0 | 0.08 Other | | 1.384 | | | 4.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5878 ave 5878 max 5878 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35790 ave 35790 max 35790 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35790 Ave neighs/atom = 308.534 Neighbor list builds = 70 Dangerous builds = 43 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 955395 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 955395 -343.20085 -343.20085 29.636131 -47.235788 -4.7474159 140.8916 -343.20085 0 955400 -343.20094 -343.20094 7.2068943 24.359073 -14.14723 11.40884 -343.20094 0 955500 -343.20097 -343.20097 0.52059394 -2.0502806 -1.22584 4.8379023 -343.20097 0 955600 -343.20098 -343.20098 0.44055712 -2.1699254 -0.39797572 3.8895725 -343.20098 0 955700 -343.20098 -343.20098 0.43112573 0.83908476 0.9114528 -0.45716037 -343.20098 0 955800 -343.20098 -343.20098 0.13784598 0.17023822 -0.28381256 0.52711229 -343.20098 0 955900 -343.20098 -343.20098 -0.019334303 -0.01692623 -0.13669891 0.095622231 -343.20098 0 956000 -343.20098 -343.20098 0.11566342 0.10424409 0.068240203 0.17450598 -343.20098 0 956049 -343.20098 -343.20098 0.012270223 0.030551486 0.043166687 -0.036907504 -343.20098 0 Loop time of 13.749 on 1 procs for 654 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.200853241 -343.200976893 -343.200976893 Force two-norm initial, final = 0.190059 8.17601e-05 Force max component initial, final = 0.173409 5.31315e-05 Final line search alpha, max atom move = 1 5.31315e-05 Iterations, force evaluations = 654 1308 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.468 | 12.468 | 12.468 | 0.0 | 90.68 Neigh | 0.2343 | 0.2343 | 0.2343 | 0.0 | 1.70 Comm | 0.27852 | 0.27852 | 0.27852 | 0.0 | 2.03 Output | 0.00030303 | 0.00030303 | 0.00030303 | 0.0 | 0.00 Modify | 0.0014343 | 0.0014343 | 0.0014343 | 0.0 | 0.01 Other | | 0.7668 | | | 5.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5886 ave 5886 max 5886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35758 ave 35758 max 35758 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35758 Ave neighs/atom = 308.259 Neighbor list builds = 30 Dangerous builds = 22 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 956049 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 956049 -343.20799 -343.20799 -12.752926 13.290567 5.2866726 -56.836017 -343.20799 0 956100 -343.20801 -343.20801 0.83420954 0.049446427 0.71278913 1.7403931 -343.20801 0 956200 -343.20801 -343.20801 -0.40574748 -0.52742259 -0.57662649 -0.11319336 -343.20801 0 956300 -343.20801 -343.20801 0.023420076 0.04988175 0.036742748 -0.01636427 -343.20801 0 956400 -343.20801 -343.20801 0.0061929778 0.00850535 0.0055981638 0.0044754196 -343.20801 0 956500 -343.20801 -343.20801 0.00035030472 0.00030803133 0.00039105454 0.00035182831 -343.20801 0 956600 -343.20801 -343.20801 1.6750256e-06 1.9413156e-06 1.2913749e-06 1.7923864e-06 -343.20801 0 956700 -343.20801 -343.20801 4.8911672e-08 8.7886145e-08 3.5148361e-08 2.3700511e-08 -343.20801 0 956738 -343.20801 -343.20801 1.7056061e-09 1.3549864e-09 8.913202e-10 2.8705116e-09 -343.20801 0 Loop time of 14.3127 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 = -343.20798828 -343.208013961 -343.208013961 Force two-norm initial, final = 0.0763283 5.98026e-12 Force max component initial, final = 0.069957 3.5332e-12 Final line search alpha, max atom move = 1 3.5332e-12 Iterations, force evaluations = 689 1378 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.326 | 13.326 | 13.326 | 0.0 | 93.11 Neigh | 0.15068 | 0.15068 | 0.15068 | 0.0 | 1.05 Comm | 0.19869 | 0.19869 | 0.19869 | 0.0 | 1.39 Output | 0.00026083 | 0.00026083 | 0.00026083 | 0.0 | 0.00 Modify | 0.0014772 | 0.0014772 | 0.0014772 | 0.0 | 0.01 Other | | 0.6354 | | | 4.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5886 ave 5886 max 5886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35770 ave 35770 max 35770 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35770 Ave neighs/atom = 308.362 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 : 956738 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 956738 -343.24003 -343.24003 -58.270537 71.370229 7.8219211 -254.00376 -343.24003 0 956800 -343.24038 -343.24038 7.637718 -0.23138975 21.423583 1.7209604 -343.24038 0 956900 -343.24039 -343.24039 1.075747 0.90751155 0.80553788 1.5141916 -343.24039 0 957000 -343.24039 -343.24039 -0.56960423 -0.7936437 -1.1553686 0.24019964 -343.24039 0 957100 -343.24039 -343.24039 0.013902519 0.0036356033 -7.1081105e-05 0.038143036 -343.24039 0 957200 -343.24039 -343.24039 9.952629e-05 -0.0011224463 0.00049889078 0.00092213437 -343.24039 0 957300 -343.24039 -343.24039 0.00041379058 -0.0014807838 0.0010556226 0.0016665329 -343.24039 0 957400 -343.24039 -343.24039 1.3480476e-05 2.8876406e-06 -2.8146818e-06 4.0368469e-05 -343.24039 0 957500 -343.24039 -343.24039 1.2118597e-08 4.434766e-08 2.7513457e-08 -3.5505326e-08 -343.24039 0 957567 -343.24039 -343.24039 2.080128e-08 -8.5111649e-09 1.4370969e-07 -7.2794687e-08 -343.24039 0 Loop time of 17.2502 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 = -343.240030175 -343.240391295 -343.240391295 Force two-norm initial, final = 0.33617 2.04487e-10 Force max component initial, final = 0.312637 1.76871e-10 Final line search alpha, max atom move = 1 1.76871e-10 Iterations, force evaluations = 829 1658 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.292 | 15.292 | 15.292 | 0.0 | 88.65 Neigh | 0.28481 | 0.28481 | 0.28481 | 0.0 | 1.65 Comm | 0.42845 | 0.42845 | 0.42845 | 0.0 | 2.48 Output | 0.00030398 | 0.00030398 | 0.00030398 | 0.0 | 0.00 Modify | 0.0017819 | 0.0017819 | 0.0017819 | 0.0 | 0.01 Other | | 1.243 | | | 7.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5869 ave 5869 max 5869 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35782 ave 35782 max 35782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35782 Ave neighs/atom = 308.466 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 : 957567 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 957567 -343.29702 -343.29702 -94.491815 131.10715 17.323393 -431.90599 -343.29702 0 957600 -343.29799 -343.29799 26.289832 11.632746 61.375835 5.8609143 -343.29799 0 957700 -343.29808 -343.29808 -0.24805063 -6.5222403 4.2347048 1.5433835 -343.29808 0 957800 -343.29809 -343.29809 1.020779 4.0116016 -0.22533628 -0.72392822 -343.29809 0 957900 -343.29809 -343.29809 0.68337445 0.15776398 0.14019087 1.7521685 -343.29809 0 958000 -343.29809 -343.29809 -0.060268825 -0.020193579 -0.10762584 -0.052987054 -343.29809 0 958043 -343.29809 -343.29809 0.0064631125 -0.0039183011 0.02919722 -0.0058895812 -343.29809 0 Loop time of 10.4772 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 = -343.297018905 -343.298086912 -343.298086912 Force two-norm initial, final = 0.575393 3.72928e-05 Force max component initial, final = 0.53156 3.593e-05 Final line search alpha, max atom move = 1 3.593e-05 Iterations, force evaluations = 476 952 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.0224 | 9.0224 | 9.0224 | 0.0 | 86.11 Neigh | 0.66243 | 0.66243 | 0.66243 | 0.0 | 6.32 Comm | 0.31019 | 0.31019 | 0.31019 | 0.0 | 2.96 Output | 0.00017691 | 0.00017691 | 0.00017691 | 0.0 | 0.00 Modify | 0.00099659 | 0.00099659 | 0.00099659 | 0.0 | 0.01 Other | | 0.481 | | | 4.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5870 ave 5870 max 5870 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35766 ave 35766 max 35766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35766 Ave neighs/atom = 308.328 Neighbor list builds = 97 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 : 958043 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 958043 -343.37861 -343.37861 -141.83895 184.63949 23.561977 -633.71832 -343.37861 0 958100 -343.38074 -343.38074 12.205566 10.717592 0.30761819 25.591488 -343.38074 0 958200 -343.38081 -343.38081 1.2814159 -0.78314655 2.3140319 2.3133623 -343.38081 0 958300 -343.38081 -343.38081 0.61068062 1.300422 0.25137371 0.28024616 -343.38081 0 958400 -343.38081 -343.38081 -0.94585386 -1.1332482 -0.3539632 -1.3503502 -343.38081 0 958500 -343.38081 -343.38081 -0.0031507349 -0.0052788831 -0.017836743 0.013663422 -343.38081 0 958600 -343.38081 -343.38081 -0.0048116201 -0.0033221348 -0.0053146305 -0.0057980951 -343.38081 0 958632 -343.38081 -343.38081 -0.0012674147 -0.0023454357 -0.00019426568 -0.0012625428 -343.38081 0 Loop time of 12.5896 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 = -343.378606544 -343.380810984 -343.380810984 Force two-norm initial, final = 0.839338 3.49502e-06 Force max component initial, final = 0.779825 2.88534e-06 Final line search alpha, max atom move = 1 2.88534e-06 Iterations, force evaluations = 589 1178 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.036 | 11.036 | 11.036 | 0.0 | 87.66 Neigh | 0.54378 | 0.54378 | 0.54378 | 0.0 | 4.32 Comm | 0.34767 | 0.34767 | 0.34767 | 0.0 | 2.76 Output | 0.00025606 | 0.00025606 | 0.00025606 | 0.0 | 0.00 Modify | 0.021616 | 0.021616 | 0.021616 | 0.0 | 0.17 Other | | 0.6405 | | | 5.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5863 ave 5863 max 5863 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35768 ave 35768 max 35768 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35768 Ave neighs/atom = 308.345 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 : 958632 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 958632 -343.4842 -343.4842 -184.4911 219.69339 32.494242 -805.66092 -343.4842 0 958700 -343.48769 -343.48769 87.829408 81.229712 34.439371 147.81914 -343.48769 0 958800 -343.48782 -343.48782 -1.032016 -2.9933856 0.33320719 -0.43586976 -343.48782 0 958900 -343.48782 -343.48782 1.404416 -0.096696768 2.8642057 1.4457389 -343.48782 0 959000 -343.48782 -343.48782 -0.23112739 -1.0698398 0.61719687 -0.2407392 -343.48782 0 959100 -343.48782 -343.48782 -0.14221671 -0.80984696 0.23989254 0.1433043 -343.48782 0 959200 -343.48782 -343.48782 -0.0034418168 -0.07232758 0.060521658 0.0014804711 -343.48782 0 959272 -343.48782 -343.48782 0.0035440921 -0.057617875 0.033745137 0.034505015 -343.48782 0 Loop time of 14.1004 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 = -343.484196349 -343.487821325 -343.487821325 Force two-norm initial, final = 1.06255 0.000105589 Force max component initial, final = 0.991204 7.08604e-05 Final line search alpha, max atom move = 1 7.08604e-05 Iterations, force evaluations = 640 1280 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.075 | 12.075 | 12.075 | 0.0 | 85.64 Neigh | 0.86849 | 0.86849 | 0.86849 | 0.0 | 6.16 Comm | 0.33769 | 0.33769 | 0.33769 | 0.0 | 2.39 Output | 0.00025392 | 0.00025392 | 0.00025392 | 0.0 | 0.00 Modify | 0.0014091 | 0.0014091 | 0.0014091 | 0.0 | 0.01 Other | | 0.817 | | | 5.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5872 ave 5872 max 5872 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35764 ave 35764 max 35764 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35764 Ave neighs/atom = 308.31 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 : 959272 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 959272 -343.61271 -343.61271 -219.62894 252.40465 50.699533 -961.99102 -343.61271 0 959300 -343.61748 -343.61748 -175.12596 -235.44453 -204.15233 -85.781011 -343.61748 0 959400 -343.61797 -343.61797 -2.8682801 -24.753467 21.496047 -5.3474205 -343.61797 0 959500 -343.61798 -343.61798 1.1747828 0.77480254 0.37368646 2.3758594 -343.61798 0 959600 -343.61798 -343.61798 -0.18730224 -0.25002824 -0.1408655 -0.17101299 -343.61798 0 959700 -343.61798 -343.61798 0.079842902 0.020189534 0.087878293 0.13146088 -343.61798 0 959800 -343.61798 -343.61798 -0.058785749 -0.19330244 0.030591844 -0.013646649 -343.61798 0 959900 -343.61798 -343.61798 -0.018284905 -0.053178853 0.00076420498 -0.0024400667 -343.61798 0 960000 -343.61798 -343.61798 -0.0033875799 0.053032898 -0.033741316 -0.029454322 -343.61798 0 960100 -343.61798 -343.61798 -3.5692377e-05 -4.8335836e-05 5.999447e-05 -0.00011873577 -343.61798 0 960200 -343.61798 -343.61798 4.3864121e-07 3.6333402e-06 -1.5761846e-06 -7.4123196e-07 -343.61798 0 960300 -343.61798 -343.61798 -2.7737079e-10 1.8947109e-08 -1.2557213e-08 -7.2220084e-09 -343.61798 0 960308 -343.61798 -343.61798 -3.9001369e-08 -7.6137574e-08 -4.0532298e-08 -3.342331e-10 -343.61798 0 Loop time of 22.015 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 = -343.612709935 -343.617980001 -343.617980001 Force two-norm initial, final = 1.2665 1.06535e-10 Force max component initial, final = 1.18322 9.36045e-11 Final line search alpha, max atom move = 1 9.36045e-11 Iterations, force evaluations = 1036 2072 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.861 | 19.861 | 19.861 | 0.0 | 90.22 Neigh | 0.56803 | 0.56803 | 0.56803 | 0.0 | 2.58 Comm | 0.38118 | 0.38118 | 0.38118 | 0.0 | 1.73 Output | 0.00044966 | 0.00044966 | 0.00044966 | 0.0 | 0.00 Modify | 0.0022388 | 0.0022388 | 0.0022388 | 0.0 | 0.01 Other | | 1.202 | | | 5.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5881 ave 5881 max 5881 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35759 ave 35759 max 35759 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35759 Ave neighs/atom = 308.267 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 : 960308 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 960308 -343.76215 -343.76215 -245.4411 299.59 67.624365 -1103.5377 -343.76215 0 960400 -343.76909 -343.76909 7.2625714 -9.7441959 14.876031 16.655879 -343.76909 0 960500 -343.76913 -343.76913 -1.7171371 1.2314759 -0.69442795 -5.6884594 -343.76913 0 960600 -343.76913 -343.76913 0.24379776 -0.7334644 -0.2079355 1.6727932 -343.76913 0 960700 -343.76914 -343.76914 0.59219326 0.54977758 1.4464655 -0.21966335 -343.76914 0 960800 -343.76914 -343.76914 -0.0060633088 0.0077668408 -0.039368884 0.013412117 -343.76914 0 960900 -343.76914 -343.76914 0.0022935058 0.0017555692 -0.0032268805 0.0083518288 -343.76914 0 961000 -343.76914 -343.76914 0.0035580099 0.0077777041 0.0081251446 -0.0052288189 -343.76914 0 961100 -343.76914 -343.76914 -2.3467686e-05 -1.8641098e-05 2.6904206e-05 -7.8666164e-05 -343.76914 0 961200 -343.76914 -343.76914 2.9883092e-08 3.1223506e-08 1.8245845e-08 4.0179923e-08 -343.76914 0 961300 -343.76914 -343.76914 2.0427587e-08 2.1334063e-08 5.9942048e-08 -1.9993349e-08 -343.76914 0 961305 -343.76914 -343.76914 -5.0613619e-10 -2.2195144e-09 -2.4028093e-09 3.1039151e-09 -343.76914 0 Loop time of 21.2164 on 1 procs for 997 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.762152217 -343.769135499 -343.769135499 Force two-norm initial, final = 1.45616 1.05832e-11 Force max component initial, final = 1.35689 3.81693e-12 Final line search alpha, max atom move = 1 3.81693e-12 Iterations, force evaluations = 997 1994 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.261 | 19.261 | 19.261 | 0.0 | 90.78 Neigh | 0.4582 | 0.4582 | 0.4582 | 0.0 | 2.16 Comm | 0.34459 | 0.34459 | 0.34459 | 0.0 | 1.62 Output | 0.00036001 | 0.00036001 | 0.00036001 | 0.0 | 0.00 Modify | 0.0021114 | 0.0021114 | 0.0021114 | 0.0 | 0.01 Other | | 1.15 | | | 5.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5881 ave 5881 max 5881 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35766 ave 35766 max 35766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35766 Ave neighs/atom = 308.328 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 : 961305 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 961305 -343.92967 -343.92967 -278.08711 286.89768 90.068137 -1211.2271 -343.92967 0 961400 -343.9382 -343.9382 -13.164749 5.6351409 -31.23006 -13.899329 -343.9382 0 961500 -343.9383 -343.9383 0.93396403 -1.7501972 -0.44205364 4.9941429 -343.9383 0 961600 -343.9383 -343.9383 0.58912853 0.64122198 1.2466433 -0.12047972 -343.9383 0 961700 -343.9383 -343.9383 -0.20579565 0.21720538 1.2056598 -2.0402521 -343.9383 0 961800 -343.9383 -343.9383 -0.078457462 -0.17133721 -0.35532079 0.29128561 -343.9383 0 961900 -343.9383 -343.9383 -0.038839092 -0.085835585 0.12458417 -0.15526586 -343.9383 0 962000 -343.9383 -343.9383 0.10618528 0.12933113 0.069757893 0.11946683 -343.9383 0 962100 -343.9383 -343.9383 -0.012219821 0.025963212 0.068161524 -0.1307842 -343.9383 0 962200 -343.9383 -343.9383 -0.00032586926 -0.00075414013 9.1058183e-07 -0.00022437822 -343.9383 0 962300 -343.9383 -343.9383 -1.187159e-06 -2.0237505e-05 2.1903445e-05 -5.2274169e-06 -343.9383 0 962314 -343.9383 -343.9383 -1.1033894e-06 -1.3143504e-06 -8.2844213e-07 -1.1673757e-06 -343.9383 0 Loop time of 21.5521 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 = -343.929666618 -343.938301933 -343.938301933 Force two-norm initial, final = 1.58775 3.84135e-09 Force max component initial, final = 1.48879 1.61462e-09 Final line search alpha, max atom move = 1 1.61462e-09 Iterations, force evaluations = 1009 2018 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.367 | 19.367 | 19.367 | 0.0 | 89.86 Neigh | 0.66675 | 0.66675 | 0.66675 | 0.0 | 3.09 Comm | 0.41318 | 0.41318 | 0.41318 | 0.0 | 1.92 Output | 0.02083 | 0.02083 | 0.02083 | 0.0 | 0.10 Modify | 0.022596 | 0.022596 | 0.022596 | 0.0 | 0.10 Other | | 1.062 | | | 4.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5881 ave 5881 max 5881 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35762 ave 35762 max 35762 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35762 Ave neighs/atom = 308.293 Neighbor list builds = 111 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 : 962314 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 962314 -344.11077 -344.11077 -299.7914 267.44334 117.66671 -1284.4842 -344.11077 0 962400 -344.12056 -344.12056 24.457575 -15.554208 80.617589 8.3093429 -344.12056 0 962500 -344.12069 -344.12069 -5.9956511 -1.1102979 -10.634304 -6.2423518 -344.12069 0 962600 -344.12069 -344.12069 1.5055273 0.99804636 1.8166921 1.7018434 -344.12069 0 962700 -344.12069 -344.12069 -1.0611465 -1.139256 -1.8358666 -0.20831701 -344.12069 0 962800 -344.12069 -344.12069 0.041045631 0.037367501 0.015960228 0.069809166 -344.12069 0 962900 -344.12069 -344.12069 0.0036360694 -0.0033308364 0.00044539149 0.013793653 -344.12069 0 962974 -344.12069 -344.12069 0.00085261983 0.0011414438 0.0010189336 0.00039748212 -344.12069 0 Loop time of 14.7148 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 = -344.110770259 -344.120691933 -344.120691933 Force two-norm initial, final = 1.67672 2.13023e-06 Force max component initial, final = 1.57824 1.40164e-06 Final line search alpha, max atom move = 1 1.40164e-06 Iterations, force evaluations = 660 1320 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.706 | 12.706 | 12.706 | 0.0 | 86.35 Neigh | 0.94949 | 0.94949 | 0.94949 | 0.0 | 6.45 Comm | 0.30569 | 0.30569 | 0.30569 | 0.0 | 2.08 Output | 0.00023794 | 0.00023794 | 0.00023794 | 0.0 | 0.00 Modify | 0.001368 | 0.001368 | 0.001368 | 0.0 | 0.01 Other | | 0.7521 | | | 5.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5873 ave 5873 max 5873 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35798 ave 35798 max 35798 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35798 Ave neighs/atom = 308.603 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 : 962974 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 962974 -344.29943 -344.29943 -296.22657 239.89612 171.44349 -1300.0193 -344.29943 0 963000 -344.30908 -344.30908 -28.991194 -68.821178 -2.9735089 -15.178894 -344.30908 0 963100 -344.30996 -344.30996 -4.6036739 -7.8012819 -2.4982581 -3.5114817 -344.30996 0 963200 -344.30997 -344.30997 -1.9290943 -1.2425611 -1.6935547 -2.851167 -344.30997 0 963300 -344.30998 -344.30998 -0.72420962 -2.7797177 -0.88857135 1.4956602 -344.30998 0 963400 -344.30998 -344.30998 0.12249691 0.019996314 0.045179166 0.30231524 -344.30998 0 963500 -344.30998 -344.30998 -0.073470519 -0.26848324 -0.13270441 0.18077609 -344.30998 0 963600 -344.30998 -344.30998 -0.085946769 -0.12237623 -0.15450708 0.019043004 -344.30998 0 963700 -344.30998 -344.30998 -0.040202254 -0.032380266 -0.190665 0.1024385 -344.30998 0 963800 -344.30998 -344.30998 0.0035403913 -0.0048477139 0.0013794355 0.014089452 -344.30998 0 963887 -344.30998 -344.30998 -0.00051591118 -0.0014199596 -0.00095959913 0.00083182522 -344.30998 0 Loop time of 19.5712 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 = -344.299427573 -344.309976844 -344.309976844 Force two-norm initial, final = 1.69788 2.34924e-06 Force max component initial, final = 1.5967 1.74296e-06 Final line search alpha, max atom move = 1 1.74296e-06 Iterations, force evaluations = 913 1826 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.395 | 17.395 | 17.395 | 0.0 | 88.88 Neigh | 0.59988 | 0.59988 | 0.59988 | 0.0 | 3.07 Comm | 0.33319 | 0.33319 | 0.33319 | 0.0 | 1.70 Output | 0.00033474 | 0.00033474 | 0.00033474 | 0.0 | 0.00 Modify | 0.0019598 | 0.0019598 | 0.0019598 | 0.0 | 0.01 Other | | 1.241 | | | 6.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5881 ave 5881 max 5881 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35822 ave 35822 max 35822 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35822 Ave neighs/atom = 308.81 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 : 963887 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 963887 -344.48752 -344.48752 -303.39535 162.40942 201.05693 -1273.6524 -344.48752 0 963900 -344.49575 -344.49575 -223.17554 -216.38436 -213.94374 -239.19853 -344.49575 0 964000 -344.49775 -344.49775 0.96063396 18.353966 -10.025854 -5.44621 -344.49775 0 964100 -344.49783 -344.49783 -1.809655 1.0398414 -8.6108876 2.1420811 -344.49783 0 964200 -344.49783 -344.49783 0.34077251 1.1206625 0.39698511 -0.49533007 -344.49783 0 964300 -344.49783 -344.49783 -5.7396497 -8.2418795 -4.6529697 -4.3241 -344.49783 0 964400 -344.49783 -344.49783 0.0084796533 0.012270888 0.013914182 -0.00074610967 -344.49783 0 964457 -344.49783 -344.49783 -0.0004925921 0.002014326 0.00083995937 -0.0043320617 -344.49783 0 Loop time of 13.0255 on 1 procs for 570 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -344.487515152 -344.497831518 -344.497831518 Force two-norm initial, final = 1.65629 2.22523e-05 Force max component initial, final = 1.56371 5.31976e-06 Final line search alpha, max atom move = 1 5.31976e-06 Iterations, force evaluations = 570 1140 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.728 | 10.728 | 10.728 | 0.0 | 82.36 Neigh | 1.157 | 1.157 | 1.157 | 0.0 | 8.88 Comm | 0.33848 | 0.33848 | 0.33848 | 0.0 | 2.60 Output | 0.00022101 | 0.00022101 | 0.00022101 | 0.0 | 0.00 Modify | 0.0011954 | 0.0011954 | 0.0011954 | 0.0 | 0.01 Other | | 0.801 | | | 6.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5880 ave 5880 max 5880 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35878 ave 35878 max 35878 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35878 Ave neighs/atom = 309.293 Neighbor list builds = 172 Dangerous builds = 99 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 964457 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 964457 -344.66498 -344.66498 -284.63238 70.771331 250.49641 -1175.1649 -344.66498 0 964500 -344.67335 -344.67335 -145.38918 -164.15486 -157.97321 -114.03948 -344.67335 0 964600 -344.67401 -344.67401 0.13954436 1.9847313 0.88333738 -2.4494356 -344.67401 0 964700 -344.67402 -344.67402 0.61780163 0.37856225 0.4457962 1.0290464 -344.67402 0 964800 -344.67402 -344.67402 0.4214679 0.21372744 1.4203319 -0.36965563 -344.67402 0 964900 -344.67402 -344.67402 -0.014179936 -0.029480308 -0.046756271 0.033696773 -344.67402 0 964942 -344.67402 -344.67402 0.071167869 0.099885875 0.08723421 0.026383523 -344.67402 0 Loop time of 10.8103 on 1 procs for 485 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -344.664984285 -344.674018677 -344.674018677 Force two-norm initial, final = 1.53452 0.000190621 Force max component initial, final = 1.44226 0.000122531 Final line search alpha, max atom move = 1 0.000122531 Iterations, force evaluations = 485 970 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.2991 | 9.2991 | 9.2991 | 0.0 | 86.02 Neigh | 0.72366 | 0.72366 | 0.72366 | 0.0 | 6.69 Comm | 0.15238 | 0.15238 | 0.15238 | 0.0 | 1.41 Output | 0.00019598 | 0.00019598 | 0.00019598 | 0.0 | 0.00 Modify | 0.021476 | 0.021476 | 0.021476 | 0.0 | 0.20 Other | | 0.6135 | | | 5.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5879 ave 5879 max 5879 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35910 ave 35910 max 35910 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35910 Ave neighs/atom = 309.569 Neighbor list builds = 99 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 : 964942 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 964942 -344.82063 -344.82063 -238.86521 -30.784067 317.22582 -1003.0374 -344.82063 0 965000 -344.82703 -344.82703 38.933482 19.282821 64.629903 32.887723 -344.82703 0 965100 -344.82746 -344.82746 -14.210969 -26.302919 -14.794467 -1.5355222 -344.82746 0 965200 -344.82747 -344.82747 -4.447206 -7.5790383 -4.8492465 -0.91333322 -344.82747 0 965300 -344.82747 -344.82747 0.055834338 -0.1164985 0.07432353 0.20967798 -344.82747 0 965400 -344.82747 -344.82747 -0.14284057 -0.1616339 -0.20030267 -0.066585131 -344.82747 0 965500 -344.82747 -344.82747 -0.12969326 0.091242188 -0.13884741 -0.34147455 -344.82747 0 965600 -344.82747 -344.82747 -0.029492209 -0.14999992 -0.039155045 0.10067834 -344.82747 0 965700 -344.82747 -344.82747 5.6952835e-05 0.0014685453 -0.0040135118 0.0027158249 -344.82747 0 965800 -344.82747 -344.82747 5.1631156e-05 -0.00014736444 0.00017291431 0.00012934361 -344.82747 0 965900 -344.82747 -344.82747 5.741251e-06 -4.5550273e-07 1.0667499e-05 7.0117571e-06 -344.82747 0 965982 -344.82747 -344.82747 1.8765828e-07 1.1821365e-07 2.3917199e-09 4.4236947e-07 -344.82747 0 Loop time of 22.4374 on 1 procs for 1040 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -344.820630892 -344.82747159 -344.82747159 Force two-norm initial, final = 1.34086 5.63576e-10 Force max component initial, final = 1.2306 5.42849e-10 Final line search alpha, max atom move = 1 5.42849e-10 Iterations, force evaluations = 1040 2080 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.746 | 19.746 | 19.746 | 0.0 | 88.00 Neigh | 0.95805 | 0.95805 | 0.95805 | 0.0 | 4.27 Comm | 0.4373 | 0.4373 | 0.4373 | 0.0 | 1.95 Output | 0.00039792 | 0.00039792 | 0.00039792 | 0.0 | 0.00 Modify | 0.0022862 | 0.0022862 | 0.0022862 | 0.0 | 0.01 Other | | 1.294 | | | 5.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5878 ave 5878 max 5878 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35982 ave 35982 max 35982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35982 Ave neighs/atom = 310.19 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 : 965982 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 965982 -344.94367 -344.94367 -190.69672 -154.41464 366.76681 -784.44232 -344.94367 0 966000 -344.94729 -344.94729 6.4989757 25.214341 3.767052 -9.484466 -344.94729 0 966100 -344.94794 -344.94794 4.6372613 5.8480982 2.7263776 5.337308 -344.94794 0 966200 -344.94795 -344.94795 -0.52175182 -1.9778409 2.0655407 -1.6529553 -344.94795 0 966300 -344.94795 -344.94795 0.62760118 0.87425229 3.8739638 -2.8654126 -344.94795 0 966400 -344.94795 -344.94795 0.0039324109 0.090497729 -0.019442651 -0.059257845 -344.94795 0 966500 -344.94795 -344.94795 -0.0097464501 -0.053503482 -0.017089654 0.041353785 -344.94795 0 966600 -344.94795 -344.94795 0.020066423 0.018897986 0.041648904 -0.00034762257 -344.94795 0 966620 -344.94795 -344.94795 0.030367182 0.019203043 0.029679414 0.042219089 -344.94795 0 Loop time of 13.7945 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 = -344.943665274 -344.947952747 -344.947952747 Force two-norm initial, final = 1.11613 6.87035e-05 Force max component initial, final = 0.962153 5.17931e-05 Final line search alpha, max atom move = 1 5.17931e-05 Iterations, force evaluations = 638 1276 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.323 | 12.323 | 12.323 | 0.0 | 89.33 Neigh | 0.61498 | 0.61498 | 0.61498 | 0.0 | 4.46 Comm | 0.2048 | 0.2048 | 0.2048 | 0.0 | 1.48 Output | 0.0002799 | 0.0002799 | 0.0002799 | 0.0 | 0.00 Modify | 0.0014038 | 0.0014038 | 0.0014038 | 0.0 | 0.01 Other | | 0.6504 | | | 4.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5886 ave 5886 max 5886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 36014 ave 36014 max 36014 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 36014 Ave neighs/atom = 310.466 Neighbor list builds = 80 Dangerous builds = 46 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 966620 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 966620 -345.02652 -345.02652 -127.5241 -278.16271 419.07139 -523.48099 -345.02652 0 966700 -345.02853 -345.02853 1.8866731 -2.1853916 11.433377 -3.5879658 -345.02853 0 966800 -345.02858 -345.02858 2.0735656 3.3348577 -0.59977403 3.4856133 -345.02858 0 966900 -345.02859 -345.02859 0.30178154 0.18025385 -0.39099535 1.1160861 -345.02859 0 967000 -345.02859 -345.02859 -0.086239591 -0.21304837 0.084519304 -0.1301897 -345.02859 0 967100 -345.02859 -345.02859 0.00054492423 0.0075239309 0.0024541119 -0.0083432701 -345.02859 0 967200 -345.02859 -345.02859 0.00020031074 -0.00072394386 -1.6654221e-05 0.0013415303 -345.02859 0 967295 -345.02859 -345.02859 0.00029670452 -0.00045575093 0.00069226913 0.00065359535 -345.02859 0 Loop time of 15.0762 on 1 procs for 675 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 = -345.026524423 -345.028585689 -345.028585689 Force two-norm initial, final = 0.911227 1.30141e-06 Force max component initial, final = 0.641944 8.48562e-07 Final line search alpha, max atom move = 1 8.48562e-07 Iterations, force evaluations = 675 1350 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.834 | 12.834 | 12.834 | 0.0 | 85.13 Neigh | 1.0502 | 1.0502 | 1.0502 | 0.0 | 6.97 Comm | 0.21096 | 0.21096 | 0.21096 | 0.0 | 1.40 Output | 0.00023699 | 0.00023699 | 0.00023699 | 0.0 | 0.00 Modify | 0.0014563 | 0.0014563 | 0.0014563 | 0.0 | 0.01 Other | | 0.9788 | | | 6.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5886 ave 5886 max 5886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 36054 ave 36054 max 36054 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 36054 Ave neighs/atom = 310.81 Neighbor list builds = 132 Dangerous builds = 88 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 967295 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 967295 -345.06705 -345.06705 -65.868463 -402.23408 463.35379 -258.7251 -345.06705 0 967300 -345.06735 -345.06735 -135.00809 -370.3515 -159.81523 125.14246 -345.06735 0 967400 -345.06772 -345.06772 0.71818463 6.4666158 0.85568475 -5.1677467 -345.06772 0 967500 -345.06772 -345.06772 0.3231115 0.52476789 0.48427772 -0.039711119 -345.06772 0 967600 -345.06772 -345.06772 -0.075800693 0.14432589 0.370173 -0.74190097 -345.06772 0 967700 -345.06772 -345.06772 -0.10245545 -0.10020424 -0.16095918 -0.046202921 -345.06772 0 967739 -345.06772 -345.06772 -0.028615164 -0.018917447 -0.021752299 -0.045175745 -345.06772 0 Loop time of 9.43068 on 1 procs for 444 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -345.067052623 -345.067721768 -345.067721768 Force two-norm initial, final = 0.822447 8.00934e-05 Force max component initial, final = 0.568134 5.53948e-05 Final line search alpha, max atom move = 1 5.53948e-05 Iterations, force evaluations = 444 888 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.585 | 8.585 | 8.585 | 0.0 | 91.03 Neigh | 0.24928 | 0.24928 | 0.24928 | 0.0 | 2.64 Comm | 0.12487 | 0.12487 | 0.12487 | 0.0 | 1.32 Output | 0.00017095 | 0.00017095 | 0.00017095 | 0.0 | 0.00 Modify | 0.021328 | 0.021328 | 0.021328 | 0.0 | 0.23 Other | | 0.45 | | | 4.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5886 ave 5886 max 5886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 36054 ave 36054 max 36054 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 36054 Ave neighs/atom = 310.81 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 : 967739 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 967739 -345.06941 -345.06941 12.532886 -467.96192 496.90351 8.6570647 -345.06941 0 967800 -345.06967 -345.06967 -7.1065756 -6.8683283 -10.434852 -4.0165465 -345.06967 0 967900 -345.06968 -345.06968 0.75431556 -0.34740348 -2.3440649 4.9544151 -345.06968 0 968000 -345.06968 -345.06968 0.20119701 0.033841068 0.23323315 0.3365168 -345.06968 0 968100 -345.06968 -345.06968 -0.013609667 -0.015476628 -0.11429587 0.0889435 -345.06968 0 968200 -345.06968 -345.06968 -0.0030690416 -0.026539915 -0.0063182205 0.023651011 -345.06968 0 968242 -345.06968 -345.06968 -0.0059699985 -0.0038170156 -0.014161858 6.8878332e-05 -345.06968 0 Loop time of 10.5674 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 = -345.069414251 -345.069677493 -345.069677493 Force two-norm initial, final = 0.837361 1.80169e-05 Force max component initial, final = 0.609225 1.7357e-05 Final line search alpha, max atom move = 1 1.7357e-05 Iterations, force evaluations = 503 1006 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.7815 | 9.7815 | 9.7815 | 0.0 | 92.56 Neigh | 0.17643 | 0.17643 | 0.17643 | 0.0 | 1.67 Comm | 0.16324 | 0.16324 | 0.16324 | 0.0 | 1.54 Output | 0.00020528 | 0.00020528 | 0.00020528 | 0.0 | 0.00 Modify | 0.0011029 | 0.0011029 | 0.0011029 | 0.0 | 0.01 Other | | 0.4449 | | | 4.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5886 ave 5886 max 5886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 36054 ave 36054 max 36054 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 36054 Ave neighs/atom = 310.81 Neighbor list builds = 22 Dangerous builds = 11 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 968242 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 968242 -345.04189 -345.04189 53.402329 -506.49877 479.78216 186.92359 -345.04189 0 968300 -345.04234 -345.04234 -0.75806757 -4.5815541 -3.3242465 5.6315979 -345.04234 0 968400 -345.04235 -345.04235 -2.1452453 -2.9806416 -3.9191844 0.46409022 -345.04235 0 968500 -345.04235 -345.04235 -0.23588062 0.33724642 -0.13897104 -0.90591723 -345.04235 0 968600 -345.04235 -345.04235 0.16253983 0.27169439 0.041504175 0.17442093 -345.04235 0 968700 -345.04235 -345.04235 0.008619278 0.014754941 0.020574361 -0.009471468 -345.04235 0 968800 -345.04235 -345.04235 0.00081151537 0.0029961388 0.00047503681 -0.0010366295 -345.04235 0 968900 -345.04235 -345.04235 0.0011997805 0.0011647211 0.00082585901 0.0016087613 -345.04235 0 969000 -345.04235 -345.04235 6.8416125e-05 6.7984318e-05 6.7997268e-05 6.926679e-05 -345.04235 0 969100 -345.04235 -345.04235 -5.6274003e-09 -8.9450093e-09 -6.142169e-09 -1.7950228e-09 -345.04235 0 969123 -345.04235 -345.04235 2.7617566e-09 7.1565754e-09 5.6376674e-10 5.649278e-10 -345.04235 0 Loop time of 18.7917 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 = -345.041893532 -345.042354932 -345.042354932 Force two-norm initial, final = 0.888375 1.19195e-11 Force max component initial, final = 0.620999 8.77816e-12 Final line search alpha, max atom move = 1 8.77816e-12 Iterations, force evaluations = 881 1762 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.953 | 16.953 | 16.953 | 0.0 | 90.22 Neigh | 0.53358 | 0.53358 | 0.53358 | 0.0 | 2.84 Comm | 0.33813 | 0.33813 | 0.33813 | 0.0 | 1.80 Output | 0.0003593 | 0.0003593 | 0.0003593 | 0.0 | 0.00 Modify | 0.0020247 | 0.0020247 | 0.0020247 | 0.0 | 0.01 Other | | 0.9647 | | | 5.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5886 ave 5886 max 5886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 36054 ave 36054 max 36054 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 36054 Ave neighs/atom = 310.81 Neighbor list builds = 80 Dangerous builds = 46 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 969123 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 969123 -344.99438 -344.99438 84.532497 -514.71655 441.71228 326.60176 -344.99438 0 969200 -344.99525 -344.99525 -0.31080146 4.0967873 1.6053455 -6.6345373 -344.99525 0 969300 -344.99527 -344.99527 0.71111168 0.54042087 0.90686532 0.68604885 -344.99527 0 969400 -344.99527 -344.99527 -0.15646702 0.18627993 -0.097120037 -0.55856096 -344.99527 0 969500 -344.99527 -344.99527 0.21001055 0.31091007 0.0019595799 0.317162 -344.99527 0 969600 -344.99527 -344.99527 -0.03298843 0.047141033 0.026943788 -0.17305011 -344.99527 0 969700 -344.99527 -344.99527 -0.023034963 -0.0041220182 -0.084459567 0.019476696 -344.99527 0 969800 -344.99527 -344.99527 -0.089586233 -0.058671959 -0.1290183 -0.081068441 -344.99527 0 969900 -344.99527 -344.99527 0.00032964862 0.0014115681 0.002946559 -0.0033691812 -344.99527 0 970000 -344.99527 -344.99527 1.0763564e-06 5.1429276e-06 -3.6527122e-06 1.7388538e-06 -344.99527 0 970100 -344.99527 -344.99527 1.2312269e-06 1.0436931e-06 1.0858066e-06 1.564181e-06 -344.99527 0 970200 -344.99527 -344.99527 1.4214671e-08 8.1325224e-09 6.8418458e-08 -3.3906967e-08 -344.99527 0 970231 -344.99527 -344.99527 -1.960664e-09 -2.4577314e-08 2.284786e-08 -4.1525378e-09 -344.99527 0 Loop time of 23.2339 on 1 procs for 1108 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -344.994384317 -344.995266215 -344.995266215 Force two-norm initial, final = 0.930491 4.47697e-11 Force max component initial, final = 0.631106 3.01486e-11 Final line search alpha, max atom move = 1 3.01486e-11 Iterations, force evaluations = 1108 2216 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.094 | 21.094 | 21.094 | 0.0 | 90.79 Neigh | 0.42098 | 0.42098 | 0.42098 | 0.0 | 1.81 Comm | 0.37032 | 0.37032 | 0.37032 | 0.0 | 1.59 Output | 0.020806 | 0.020806 | 0.020806 | 0.0 | 0.09 Modify | 0.022932 | 0.022932 | 0.022932 | 0.0 | 0.10 Other | | 1.305 | | | 5.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5886 ave 5886 max 5886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 36054 ave 36054 max 36054 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 36054 Ave neighs/atom = 310.81 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 : 970231 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 970231 -344.93733 -344.93733 95.331495 -482.63345 389.21816 379.40977 -344.93733 0 970300 -344.93841 -344.93841 3.2502907 6.1640402 -10.789016 14.375848 -344.93841 0 970400 -344.93844 -344.93844 5.5510716 2.8695165 2.3798735 11.403825 -344.93844 0 970500 -344.93844 -344.93844 -0.065032043 -0.32936427 -0.30873302 0.44300117 -344.93844 0 970600 -344.93844 -344.93844 0.017085322 -0.22540741 0.2519042 0.024759178 -344.93844 0 970700 -344.93844 -344.93844 0.1483595 0.13894157 0.56294434 -0.2568074 -344.93844 0 970800 -344.93844 -344.93844 0.00075929434 0.013936106 0.0039062617 -0.015564484 -344.93844 0 970900 -344.93844 -344.93844 0.0016159167 0.0027639174 0.00067543585 0.0014083969 -344.93844 0 970944 -344.93844 -344.93844 -9.0201621e-05 0.001436038 -1.1956696e-05 -0.0016946862 -344.93844 0 Loop time of 15.4571 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 = -344.937333272 -344.93844357 -344.93844357 Force two-norm initial, final = 0.902297 2.74114e-06 Force max component initial, final = 0.591819 2.07789e-06 Final line search alpha, max atom move = 1 2.07789e-06 Iterations, force evaluations = 713 1426 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.477 | 13.477 | 13.477 | 0.0 | 87.19 Neigh | 0.76315 | 0.76315 | 0.76315 | 0.0 | 4.94 Comm | 0.28162 | 0.28162 | 0.28162 | 0.0 | 1.82 Output | 0.020671 | 0.020671 | 0.020671 | 0.0 | 0.13 Modify | 0.0016811 | 0.0016811 | 0.0016811 | 0.0 | 0.01 Other | | 0.9134 | | | 5.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5896 ave 5896 max 5896 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 36018 ave 36018 max 36018 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 36018 Ave neighs/atom = 310.5 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 : 970944 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 970944 -344.88002 -344.88002 97.034397 -420.06042 327.37257 383.79104 -344.88002 0 971000 -344.88107 -344.88107 15.548814 19.868602 6.177342 20.600498 -344.88107 0 971100 -344.88111 -344.88111 -9.9407161 -6.6870358 -14.791398 -8.3437145 -344.88111 0 971200 -344.88112 -344.88112 0.32212815 1.0090132 1.2574211 -1.3000499 -344.88112 0 971300 -344.88112 -344.88112 -0.010994566 -0.14735742 -0.27535421 0.38972794 -344.88112 0 971400 -344.88112 -344.88112 -0.032986154 -0.014290637 0.035872576 -0.1205404 -344.88112 0 971500 -344.88112 -344.88112 0.010534739 -0.025225166 0.11795445 -0.061125065 -344.88112 0 971600 -344.88112 -344.88112 -0.042354431 -0.053392956 -0.0411705 -0.032499839 -344.88112 0 971700 -344.88112 -344.88112 0.006586772 -0.0031295787 -0.027289309 0.050179204 -344.88112 0 971800 -344.88112 -344.88112 -1.665719e-05 -1.5917115e-05 -2.0218517e-05 -1.3835939e-05 -344.88112 0 971900 -344.88112 -344.88112 3.6659584e-08 3.4724595e-08 6.0421472e-08 1.4832686e-08 -344.88112 0 971966 -344.88112 -344.88112 1.1918887e-08 1.6852505e-08 -2.5430772e-08 4.4334928e-08 -344.88112 0 Loop time of 22.4091 on 1 procs for 1022 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -344.880023529 -344.881116692 -344.881116692 Force two-norm initial, final = 0.817277 6.78798e-11 Force max component initial, final = 0.515138 5.43618e-11 Final line search alpha, max atom move = 1 5.43618e-11 Iterations, force evaluations = 1022 2044 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.859 | 19.859 | 19.859 | 0.0 | 88.62 Neigh | 1.122 | 1.122 | 1.122 | 0.0 | 5.01 Comm | 0.33375 | 0.33375 | 0.33375 | 0.0 | 1.49 Output | 0.0004375 | 0.0004375 | 0.0004375 | 0.0 | 0.00 Modify | 0.022608 | 0.022608 | 0.022608 | 0.0 | 0.10 Other | | 1.072 | | | 4.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5889 ave 5889 max 5889 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35934 ave 35934 max 35934 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35934 Ave neighs/atom = 309.776 Neighbor list builds = 170 Dangerous builds = 104 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 971966 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 971966 -344.83006 -344.83006 76.743134 -358.54392 253.07356 335.69976 -344.83006 0 972000 -344.8308 -344.8308 4.6720555 7.7112381 11.206308 -4.9013797 -344.8308 0 972100 -344.83085 -344.83085 -0.83400606 -1.8246643 -1.4877872 0.8104333 -344.83085 0 972200 -344.83085 -344.83085 0.71626633 -0.4582229 1.0288167 1.5782052 -344.83085 0 972300 -344.83085 -344.83085 -0.022826018 -0.028110442 0.050156916 -0.090524527 -344.83085 0 972400 -344.83085 -344.83085 -0.0016662507 -0.011127585 -0.00061140664 0.0067402398 -344.83085 0 972500 -344.83085 -344.83085 3.5795392e-05 -0.0088346091 0.014722102 -0.0057801065 -344.83085 0 972600 -344.83085 -344.83085 1.7915889e-05 0.0011779003 -0.0027579326 0.00163378 -344.83085 0 972630 -344.83085 -344.83085 0.0019684403 0.0043387579 0.0012098202 0.00035674277 -344.83085 0 Loop time of 14.2052 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 = -344.830060701 -344.830854981 -344.830854981 Force two-norm initial, final = 0.688675 5.69094e-06 Force max component initial, final = 0.439714 5.32262e-06 Final line search alpha, max atom move = 1 5.32262e-06 Iterations, force evaluations = 664 1328 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.87 | 12.87 | 12.87 | 0.0 | 90.60 Neigh | 0.33841 | 0.33841 | 0.33841 | 0.0 | 2.38 Comm | 0.30258 | 0.30258 | 0.30258 | 0.0 | 2.13 Output | 0.00027895 | 0.00027895 | 0.00027895 | 0.0 | 0.00 Modify | 0.0015953 | 0.0015953 | 0.0015953 | 0.0 | 0.01 Other | | 0.6919 | | | 4.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5889 ave 5889 max 5889 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35906 ave 35906 max 35906 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35906 Ave neighs/atom = 309.534 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 : 972630 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 972630 -344.79261 -344.79261 64.28734 -240.55448 178.82414 254.59236 -344.79261 0 972700 -344.79305 -344.79305 -3.0248279 5.0085928 3.4357818 -17.518858 -344.79305 0 972800 -344.79306 -344.79306 -2.5804691 1.7223733 -4.9679784 -4.4958023 -344.79306 0 972900 -344.79306 -344.79306 0.18102757 0.27322142 0.12170588 0.14815542 -344.79306 0 973000 -344.79306 -344.79306 -0.17285362 -0.0056147608 -0.091748358 -0.42119775 -344.79306 0 973100 -344.79306 -344.79306 -0.00053072371 -0.006610085 0.0053779844 -0.00036007047 -344.79306 0 973138 -344.79306 -344.79306 -4.7823088e-05 -4.1004483e-05 1.3404933e-05 -0.00011586971 -344.79306 0 Loop time of 10.9777 on 1 procs for 508 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -344.792609664 -344.793058692 -344.793058692 Force two-norm initial, final = 0.491264 1.68308e-07 Force max component initial, final = 0.312253 1.42105e-07 Final line search alpha, max atom move = 1 1.42105e-07 Iterations, force evaluations = 508 1016 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.7571 | 9.7571 | 9.7571 | 0.0 | 88.88 Neigh | 0.37436 | 0.37436 | 0.37436 | 0.0 | 3.41 Comm | 0.1955 | 0.1955 | 0.1955 | 0.0 | 1.78 Output | 0.00020289 | 0.00020289 | 0.00020289 | 0.0 | 0.00 Modify | 0.0012927 | 0.0012927 | 0.0012927 | 0.0 | 0.01 Other | | 0.6492 | | | 5.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5889 ave 5889 max 5889 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35886 ave 35886 max 35886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35886 Ave neighs/atom = 309.362 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 : 973138 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 973138 -344.77103 -344.77103 37.411505 -133.99619 98.986713 147.244 -344.77103 0 973200 -344.77118 -344.77118 -3.6323052 6.4911444 -14.293718 -3.0943419 -344.77118 0 973300 -344.77118 -344.77118 0.061949147 0.10355153 0.096682209 -0.014386303 -344.77118 0 973400 -344.77118 -344.77118 0.30687557 0.32569896 0.84061455 -0.2456868 -344.77118 0 973500 -344.77118 -344.77118 -0.22926799 -0.49094644 -0.095127629 -0.1017299 -344.77118 0 973600 -344.77118 -344.77118 0.01628006 0.018895641 0.010731363 0.019213174 -344.77118 0 973639 -344.77118 -344.77118 -0.00032399916 0.00047551424 -0.00063988457 -0.00080762714 -344.77118 0 Loop time of 10.6642 on 1 procs for 501 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -344.771029602 -344.771183715 -344.771183715 Force two-norm initial, final = 0.27815 1.8034e-06 Force max component initial, final = 0.180604 9.90578e-07 Final line search alpha, max atom move = 1 9.90578e-07 Iterations, force evaluations = 501 1002 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.66 | 9.66 | 9.66 | 0.0 | 90.58 Neigh | 0.26612 | 0.26612 | 0.26612 | 0.0 | 2.50 Comm | 0.17245 | 0.17245 | 0.17245 | 0.0 | 1.62 Output | 0.00020981 | 0.00020981 | 0.00020981 | 0.0 | 0.00 Modify | 0.0012331 | 0.0012331 | 0.0012331 | 0.0 | 0.01 Other | | 0.5642 | | | 5.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5889 ave 5889 max 5889 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35866 ave 35866 max 35866 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35866 Ave neighs/atom = 309.19 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 : 973639 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 973639 -344.76712 -344.76712 7.3696572 -23.685877 18.290312 27.504536 -344.76712 0 973700 -344.76713 -344.76713 0.92606673 2.8700391 0.62048009 -0.71231905 -344.76713 0 973800 -344.76713 -344.76713 -0.85958486 -1.5099385 -2.5809212 1.5121051 -344.76713 0 973900 -344.76713 -344.76713 -0.097336852 0.11891279 0.042964541 -0.45388788 -344.76713 0 974000 -344.76713 -344.76713 -0.017378675 -0.025865791 -0.024802402 -0.0014678306 -344.76713 0 974100 -344.76713 -344.76713 -0.0093522989 -0.0094373241 -0.0079962643 -0.010623308 -344.76713 0 974200 -344.76713 -344.76713 -0.00026602334 -0.00082031622 0.00049201528 -0.00046976908 -344.76713 0 974252 -344.76713 -344.76713 -0.00020692424 0.00084081476 -0.0014216615 -3.9925997e-05 -344.76713 0 Loop time of 12.8225 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 = -344.767116305 -344.767129055 -344.767129055 Force two-norm initial, final = 0.0523563 2.04939e-06 Force max component initial, final = 0.0337374 1.74382e-06 Final line search alpha, max atom move = 1 1.74382e-06 Iterations, force evaluations = 613 1226 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.814 | 11.814 | 11.814 | 0.0 | 92.14 Neigh | 0.068063 | 0.068063 | 0.068063 | 0.0 | 0.53 Comm | 0.22245 | 0.22245 | 0.22245 | 0.0 | 1.73 Output | 0.00027013 | 0.00027013 | 0.00027013 | 0.0 | 0.00 Modify | 0.0016394 | 0.0016394 | 0.0016394 | 0.0 | 0.01 Other | | 0.7159 | | | 5.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5881 ave 5881 max 5881 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35834 ave 35834 max 35834 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35834 Ave neighs/atom = 308.914 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 : 974252 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 974252 -344.78136 -344.78136 -32.1531 81.202746 -60.617923 -117.04412 -344.78136 0 974300 -344.78144 -344.78144 -1.3797501 -1.0137474 -0.46616116 -2.6593419 -344.78144 0 974400 -344.78145 -344.78145 -3.4492153 -7.7719112 -1.3490823 -1.2266523 -344.78145 0 974500 -344.78145 -344.78145 1.7969855 -0.91025749 1.7821489 4.5190651 -344.78145 0 974600 -344.78145 -344.78145 -0.20386346 -0.21921635 -0.29521752 -0.097156518 -344.78145 0 974700 -344.78145 -344.78145 0.27276078 0.12616028 0.35580689 0.33631516 -344.78145 0 974800 -344.78145 -344.78145 0.10915094 0.10024543 0.13074756 0.096459821 -344.78145 0 974900 -344.78145 -344.78145 0.15955982 0.15279461 0.18531844 0.14056641 -344.78145 0 975000 -344.78145 -344.78145 0.00073439221 -0.0028564622 0.017811559 -0.01275192 -344.78145 0 975100 -344.78145 -344.78145 -0.0078071118 -0.009226359 -0.010056411 -0.0041385655 -344.78145 0 975200 -344.78145 -344.78145 0.0036124411 0.0052663777 0.0044929132 0.0010780323 -344.78145 0 975300 -344.78145 -344.78145 -0.00045828509 -0.00063491468 -0.00069017263 -4.9767964e-05 -344.78145 0 975357 -344.78145 -344.78145 3.8209503e-08 -8.9485765e-06 -7.262051e-06 1.6325256e-05 -344.78145 0 Loop time of 23.1619 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 = -344.781363602 -344.781446266 -344.781446266 Force two-norm initial, final = 0.193482 3.84442e-08 Force max component initial, final = 0.143569 2.00253e-08 Final line search alpha, max atom move = 1 2.00253e-08 Iterations, force evaluations = 1105 2210 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.268 | 21.268 | 21.268 | 0.0 | 91.82 Neigh | 0.22096 | 0.22096 | 0.22096 | 0.0 | 0.95 Comm | 0.38974 | 0.38974 | 0.38974 | 0.0 | 1.68 Output | 0.000458 | 0.000458 | 0.000458 | 0.0 | 0.00 Modify | 0.022885 | 0.022885 | 0.022885 | 0.0 | 0.10 Other | | 1.259 | | | 5.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5881 ave 5881 max 5881 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35842 ave 35842 max 35842 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35842 Ave neighs/atom = 308.983 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 : 975357 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 975357 -344.81267 -344.81267 -50.12849 194.80599 -132.01857 -213.17289 -344.81267 0 975400 -344.81295 -344.81295 21.316517 18.551307 51.86602 -6.4677765 -344.81295 0 975500 -344.81297 -344.81297 0.94050857 1.1847567 0.7601835 0.87658554 -344.81297 0 975600 -344.81297 -344.81297 0.031338043 -0.12693927 -0.0054387722 0.22639217 -344.81297 0 975700 -344.81297 -344.81297 -0.14605482 -0.25919423 -0.14633855 -0.032631683 -344.81297 0 975800 -344.81297 -344.81297 0.047630104 -0.010793985 0.10650167 0.047182631 -344.81297 0 975900 -344.81297 -344.81297 -0.0076849336 -0.073165856 0.071158244 -0.02104719 -344.81297 0 975908 -344.81297 -344.81297 0.064231625 0.071587283 0.072900359 0.048207232 -344.81297 0 Loop time of 11.7242 on 1 procs for 551 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -344.812666754 -344.812968127 -344.812968127 Force two-norm initial, final = 0.396653 0.000148237 Force max component initial, final = 0.261473 8.94195e-05 Final line search alpha, max atom move = 1 8.94195e-05 Iterations, force evaluations = 551 1102 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.6 | 10.6 | 10.6 | 0.0 | 90.41 Neigh | 0.28856 | 0.28856 | 0.28856 | 0.0 | 2.46 Comm | 0.18772 | 0.18772 | 0.18772 | 0.0 | 1.60 Output | 0.00026441 | 0.00026441 | 0.00026441 | 0.0 | 0.00 Modify | 0.021627 | 0.021627 | 0.021627 | 0.0 | 0.18 Other | | 0.6257 | | | 5.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5880 ave 5880 max 5880 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35862 ave 35862 max 35862 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35862 Ave neighs/atom = 309.155 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 : 975908 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 975908 -344.85845 -344.85845 -69.943307 303.41494 -207.1711 -306.07376 -344.85845 0 976000 -344.85908 -344.85908 -23.258997 -18.235565 -36.051855 -15.48957 -344.85908 0 976100 -344.85909 -344.85909 1.7214248 -1.2106207 2.8473011 3.5275939 -344.85909 0 976200 -344.85909 -344.85909 0.075878312 -0.10206034 0.12321951 0.20647576 -344.85909 0 976300 -344.85909 -344.85909 0.054893011 -0.091943332 0.17197503 0.084647333 -344.85909 0 976400 -344.85909 -344.85909 0.048403343 0.064269759 0.11352059 -0.032580317 -344.85909 0 976499 -344.85909 -344.85909 -0.0068334159 -0.020671913 0.018046969 -0.017875303 -344.85909 0 Loop time of 12.7642 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 = -344.858449693 -344.859089581 -344.859089581 Force two-norm initial, final = 0.596395 4.11182e-05 Force max component initial, final = 0.375403 2.53476e-05 Final line search alpha, max atom move = 1 2.53476e-05 Iterations, force evaluations = 591 1182 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.254 | 11.254 | 11.254 | 0.0 | 88.17 Neigh | 0.47893 | 0.47893 | 0.47893 | 0.0 | 3.75 Comm | 0.32347 | 0.32347 | 0.32347 | 0.0 | 2.53 Output | 0.00019908 | 0.00019908 | 0.00019908 | 0.0 | 0.00 Modify | 0.0013056 | 0.0013056 | 0.0013056 | 0.0 | 0.01 Other | | 0.7062 | | | 5.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5879 ave 5879 max 5879 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35854 ave 35854 max 35854 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35854 Ave neighs/atom = 309.086 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 : 976499 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 976499 -344.91426 -344.91426 -79.813324 402.72242 -287.38785 -354.77455 -344.91426 0 976500 -344.91441 -344.91441 88.407409 108.04814 16.716427 140.45766 -344.91441 0 976600 -344.91518 -344.91518 23.704998 46.705105 12.038347 12.371542 -344.91518 0 976700 -344.91519 -344.91519 0.50043207 1.1178576 -0.63912855 1.0225672 -344.91519 0 976800 -344.91519 -344.91519 0.10100221 0.23329351 -0.04461151 0.11432464 -344.91519 0 976900 -344.91519 -344.91519 0.060196865 0.025298134 0.058944781 0.09634768 -344.91519 0 977000 -344.91519 -344.91519 -0.016282631 -0.032072989 0.033597983 -0.050372888 -344.91519 0 977018 -344.91519 -344.91519 0.045626111 0.048126693 0.061922266 0.026829374 -344.91519 0 Loop time of 11.2663 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 = linesearch alpha is zero Energy initial, next-to-last, final = -344.914256952 -344.915193231 -344.915193231 Force two-norm initial, final = 0.757905 0.000107221 Force max component initial, final = 0.493907 7.59505e-05 Final line search alpha, max atom move = 0.5 3.79752e-05 Iterations, force evaluations = 519 1038 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.9189 | 9.9189 | 9.9189 | 0.0 | 88.04 Neigh | 0.44777 | 0.44777 | 0.44777 | 0.0 | 3.97 Comm | 0.24164 | 0.24164 | 0.24164 | 0.0 | 2.14 Output | 0.00021076 | 0.00021076 | 0.00021076 | 0.0 | 0.00 Modify | 0.0011017 | 0.0011017 | 0.0011017 | 0.0 | 0.01 Other | | 0.6567 | | | 5.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5878 ave 5878 max 5878 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35870 ave 35870 max 35870 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35870 Ave neighs/atom = 309.224 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 : 977018 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 977018 -344.97348 -344.97348 -88.891076 460.42405 -352.696 -374.40128 -344.97348 0 977100 -344.9746 -344.9746 -0.21810321 9.8763242 -8.0878502 -2.4427837 -344.9746 0 977200 -344.97463 -344.97463 0.4309727 -0.0059007326 1.6403957 -0.34157687 -344.97463 0 977300 -344.97463 -344.97463 1.9602164 1.2816824 2.996424 1.6025427 -344.97463 0 977400 -344.97463 -344.97463 0.058880168 0.158045 0.028793212 -0.010197703 -344.97463 0 977500 -344.97463 -344.97463 -0.0053045895 0.019136909 0.069510734 -0.10456141 -344.97463 0 977600 -344.97463 -344.97463 -9.1779054e-05 0.00039229868 -0.00047065171 -0.00019698414 -344.97463 0 977638 -344.97463 -344.97463 -3.7469576e-05 -0.00014701392 8.0024014e-05 -4.5418822e-05 -344.97463 0 Loop time of 13.3645 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 = -344.973479387 -344.974625972 -344.974625972 Force two-norm initial, final = 0.857705 2.7748e-07 Force max component initial, final = 0.56463 1.80207e-07 Final line search alpha, max atom move = 1 1.80207e-07 Iterations, force evaluations = 620 1240 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.826 | 11.826 | 11.826 | 0.0 | 88.49 Neigh | 0.4709 | 0.4709 | 0.4709 | 0.0 | 3.52 Comm | 0.29282 | 0.29282 | 0.29282 | 0.0 | 2.19 Output | 0.0002172 | 0.0002172 | 0.0002172 | 0.0 | 0.00 Modify | 0.0012898 | 0.0012898 | 0.0012898 | 0.0 | 0.01 Other | | 0.7736 | | | 5.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5886 ave 5886 max 5886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35874 ave 35874 max 35874 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35874 Ave neighs/atom = 309.259 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 : 977638 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 977638 -345.02778 -345.02778 -88.495317 488.74205 -407.29511 -346.93289 -345.02778 0 977700 -345.02873 -345.02873 5.1406319 5.3138222 22.918816 -12.810742 -345.02873 0 977800 -345.02876 -345.02876 -0.091184359 -1.2656858 1.9167478 -0.924615 -345.02876 0 977900 -345.02876 -345.02876 -0.038472506 0.01847084 0.1186195 -0.25250786 -345.02876 0 978000 -345.02876 -345.02876 -0.30270527 -1.1410294 0.11350928 0.1194043 -345.02876 0 978100 -345.02876 -345.02876 0.0138883 0.013254841 0.031349093 -0.0029390337 -345.02876 0 978200 -345.02876 -345.02876 -0.00288399 -0.010955055 -0.0004338967 0.0027369819 -345.02876 0 978236 -345.02876 -345.02876 0.0024371822 -0.0026053262 0.013646924 -0.0037300512 -345.02876 0 Loop time of 12.994 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 = -345.027780539 -345.028764868 -345.028764868 Force two-norm initial, final = 0.897568 1.97618e-05 Force max component initial, final = 0.599337 1.67381e-05 Final line search alpha, max atom move = 1 1.67381e-05 Iterations, force evaluations = 598 1196 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.433 | 11.433 | 11.433 | 0.0 | 87.99 Neigh | 0.63986 | 0.63986 | 0.63986 | 0.0 | 4.92 Comm | 0.34211 | 0.34211 | 0.34211 | 0.0 | 2.63 Output | 0.00022268 | 0.00022268 | 0.00022268 | 0.0 | 0.00 Modify | 0.0012395 | 0.0012395 | 0.0012395 | 0.0 | 0.01 Other | | 0.5774 | | | 4.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5878 ave 5878 max 5878 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35878 ave 35878 max 35878 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35878 Ave neighs/atom = 309.293 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 : 978236 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 978236 -345.0667 -345.0667 -64.795831 505.16525 -451.77403 -247.77871 -345.0667 0 978300 -345.06732 -345.06732 -17.745841 -3.5011413 -29.284607 -20.451775 -345.06732 0 978400 -345.06733 -345.06733 1.5678003 -0.1323224 -0.0005144673 4.8362378 -345.06733 0 978500 -345.06733 -345.06733 -0.98938526 -0.71227995 -0.8054659 -1.4504099 -345.06733 0 978600 -345.06733 -345.06733 0.013044073 0.032936359 -0.0062784331 0.012474295 -345.06733 0 978666 -345.06733 -345.06733 -0.00064719109 0.0031808196 -0.004900312 -0.00022208084 -345.06733 0 Loop time of 9.17205 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 = energy tolerance Energy initial, next-to-last, final = -345.06670252 -345.067333848 -345.067333848 Force two-norm initial, final = 0.889516 1.73671e-05 Force max component initial, final = 0.619422 6.01019e-06 Final line search alpha, max atom move = 1 6.01019e-06 Iterations, force evaluations = 430 860 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.0591 | 8.0591 | 8.0591 | 0.0 | 87.87 Neigh | 0.36934 | 0.36934 | 0.36934 | 0.0 | 4.03 Comm | 0.18539 | 0.18539 | 0.18539 | 0.0 | 2.02 Output | 0.00015116 | 0.00015116 | 0.00015116 | 0.0 | 0.00 Modify | 0.00094604 | 0.00094604 | 0.00094604 | 0.0 | 0.01 Other | | 0.5572 | | | 6.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5878 ave 5878 max 5878 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35878 ave 35878 max 35878 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35878 Ave neighs/atom = 309.293 Neighbor list builds = 52 Dangerous builds = 31 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 978666 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 978666 -345.07965 -345.07965 -22.401958 492.51973 -479.00828 -80.717325 -345.07965 0 978700 -345.07992 -345.07992 -6.8363101 -13.878347 0.14231163 -6.7728953 -345.07992 0 978800 -345.07993 -345.07993 -0.50716349 0.45851002 -1.7632877 -0.2167128 -345.07993 0 978900 -345.07993 -345.07993 -1.1959844 -1.3083069 -0.98799809 -1.2916482 -345.07993 0 979000 -345.07993 -345.07993 0.42150416 -0.0097764464 0.52869856 0.74559036 -345.07993 0 979100 -345.07993 -345.07993 0.046889786 0.064885039 0.24393592 -0.1681516 -345.07993 0 979200 -345.07993 -345.07993 -0.33803387 -0.26244489 -0.40307994 -0.34857679 -345.07993 0 979300 -345.07993 -345.07993 0.018726104 0.046074875 0.018326793 -0.0082233567 -345.07993 0 979400 -345.07993 -345.07993 -0.0062887872 -0.0079046277 -0.0075489046 -0.0034128293 -345.07993 0 979500 -345.07993 -345.07993 2.9397113e-06 8.4498211e-06 8.208072e-06 -7.8387592e-06 -345.07993 0 979598 -345.07993 -345.07993 1.3033695e-08 1.660548e-08 2.8215235e-08 -5.7196289e-09 -345.07993 0 Loop time of 19.3715 on 1 procs for 932 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -345.079650087 -345.079932637 -345.079932637 Force two-norm initial, final = 0.848954 4.10854e-11 Force max component initial, final = 0.603878 3.46061e-11 Final line search alpha, max atom move = 1 3.46061e-11 Iterations, force evaluations = 932 1864 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.7 | 17.7 | 17.7 | 0.0 | 91.37 Neigh | 0.25676 | 0.25676 | 0.25676 | 0.0 | 1.33 Comm | 0.37796 | 0.37796 | 0.37796 | 0.0 | 1.95 Output | 0.020765 | 0.020765 | 0.020765 | 0.0 | 0.11 Modify | 0.0020132 | 0.0020132 | 0.0020132 | 0.0 | 0.01 Other | | 1.014 | | | 5.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5878 ave 5878 max 5878 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35878 ave 35878 max 35878 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35878 Ave neighs/atom = 309.293 Neighbor list builds = 32 Dangerous builds = 16 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 979598 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 979598 -345.05713 -345.05713 37.036914 438.29416 -476.36965 149.18623 -345.05713 0 979600 -345.05733 -345.05733 20.449184 30.787835 16.139643 14.420074 -345.05733 0 979700 -345.0575 -345.0575 -0.92971544 -2.4601486 -7.0103319 6.6813341 -345.0575 0 979800 -345.0575 -345.0575 1.0688262 1.2233 1.0504215 0.93275713 -345.0575 0 979900 -345.0575 -345.0575 -0.99113019 -1.584975 -1.7214283 0.3330127 -345.0575 0 980000 -345.0575 -345.0575 0.03359962 0.073475297 0.056900928 -0.029577364 -345.0575 0 980100 -345.0575 -345.0575 0.0038117633 0.022114145 0.010568973 -0.021247828 -345.0575 0 980200 -345.0575 -345.0575 -0.0037906745 0.016125627 -0.0074017315 -0.020095919 -345.0575 0 980300 -345.0575 -345.0575 -0.016170078 -0.016878099 -0.017054399 -0.014577734 -345.0575 0 980364 -345.0575 -345.0575 6.2525037e-05 0.0064973229 0.011914579 -0.018224327 -345.0575 0 Loop time of 16.0832 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 = energy tolerance Energy initial, next-to-last, final = -345.057131733 -345.057502663 -345.057502663 Force two-norm initial, final = 0.816756 2.86182e-05 Force max component initial, final = 0.584063 2.23435e-05 Final line search alpha, max atom move = 1 2.23435e-05 Iterations, force evaluations = 766 1532 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.665 | 14.665 | 14.665 | 0.0 | 91.18 Neigh | 0.36557 | 0.36557 | 0.36557 | 0.0 | 2.27 Comm | 0.38947 | 0.38947 | 0.38947 | 0.0 | 2.42 Output | 0.020663 | 0.020663 | 0.020663 | 0.0 | 0.13 Modify | 0.0015793 | 0.0015793 | 0.0015793 | 0.0 | 0.01 Other | | 0.6406 | | | 3.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5878 ave 5878 max 5878 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35878 ave 35878 max 35878 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35878 Ave neighs/atom = 309.293 Neighbor list builds = 52 Dangerous builds = 29 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 980364 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 980364 -344.99284 -344.99284 105.29189 343.30703 -451.42357 423.99221 -344.99284 0 980400 -344.99411 -344.99411 8.5399856 11.981242 8.6726737 4.9660415 -344.99411 0 980500 -344.99419 -344.99419 -2.2095689 -3.7452886 -0.17984692 -2.7035713 -344.99419 0 980600 -344.99419 -344.99419 -1.8690994 -0.97642968 -0.97193478 -3.6589338 -344.99419 0 980700 -344.99419 -344.99419 0.69597014 0.19714722 0.030866192 1.859897 -344.99419 0 980800 -344.9942 -344.9942 0.053053123 -0.19209899 0.0092919368 0.34196642 -344.9942 0 980900 -344.9942 -344.9942 -0.18701108 -0.37783161 0.020592264 -0.20379388 -344.9942 0 981000 -344.9942 -344.9942 -0.10512402 -0.28026668 -0.023086888 -0.01201849 -344.9942 0 981100 -344.9942 -344.9942 6.667165e-05 0.0017453689 -0.0032948778 0.0017495239 -344.9942 0 981200 -344.9942 -344.9942 -2.9544115e-08 -1.6780634e-05 1.2626092e-05 4.0659096e-06 -344.9942 0 981207 -344.9942 -344.9942 -3.8406954e-07 -1.2156909e-06 -3.5764857e-07 4.2113085e-07 -344.9942 0 Loop time of 17.783 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 = -344.992840187 -344.994195178 -344.994195178 Force two-norm initial, final = 0.882534 7.61166e-09 Force max component initial, final = 0.553497 1.8063e-09 Final line search alpha, max atom move = 1 1.8063e-09 Iterations, force evaluations = 843 1686 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.369 | 16.369 | 16.369 | 0.0 | 92.05 Neigh | 0.41058 | 0.41058 | 0.41058 | 0.0 | 2.31 Comm | 0.22721 | 0.22721 | 0.22721 | 0.0 | 1.28 Output | 0.00033832 | 0.00033832 | 0.00033832 | 0.0 | 0.00 Modify | 0.038518 | 0.038518 | 0.038518 | 0.0 | 0.22 Other | | 0.7371 | | | 4.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5878 ave 5878 max 5878 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35878 ave 35878 max 35878 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35878 Ave neighs/atom = 309.293 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 : 981207 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 981207 -344.88607 -344.88607 172.16416 217.22979 -412.15679 711.41947 -344.88607 0 981300 -344.88942 -344.88942 -10.523354 -12.675602 -2.4159596 -16.478501 -344.88942 0 981400 -344.88945 -344.88945 1.8966207 2.4583484 -0.23078256 3.4622962 -344.88945 0 981500 -344.88945 -344.88945 -0.88072636 -0.34999111 -0.077014148 -2.2151738 -344.88945 0 981600 -344.88945 -344.88945 -0.25107749 -0.84867768 0.32678081 -0.23133561 -344.88945 0 981700 -344.88945 -344.88945 -0.28012513 -0.76037755 -0.60623518 0.52623734 -344.88945 0 981768 -344.88945 -344.88945 -0.11328219 -0.078159473 -0.12994939 -0.1317377 -344.88945 0 Loop time of 12.076 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 = -344.886070768 -344.889447562 -344.889447562 Force two-norm initial, final = 1.07528 0.000249939 Force max component initial, final = 0.872369 0.000161516 Final line search alpha, max atom move = 1 0.000161516 Iterations, force evaluations = 561 1122 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.714 | 10.714 | 10.714 | 0.0 | 88.73 Neigh | 0.49637 | 0.49637 | 0.49637 | 0.0 | 4.11 Comm | 0.21591 | 0.21591 | 0.21591 | 0.0 | 1.79 Output | 0.00018907 | 0.00018907 | 0.00018907 | 0.0 | 0.00 Modify | 0.001286 | 0.001286 | 0.001286 | 0.0 | 0.01 Other | | 0.6478 | | | 5.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5880 ave 5880 max 5880 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35882 ave 35882 max 35882 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35882 Ave neighs/atom = 309.328 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 : 981768 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 981768 -344.74232 -344.74232 232.21408 76.950229 -359.79951 979.49152 -344.74232 0 981800 -344.74782 -344.74782 -54.439599 -76.741777 -36.502617 -50.074403 -344.74782 0 981900 -344.74834 -344.74834 -7.5729211 -9.3359673 -6.9159011 -6.4668949 -344.74834 0 982000 -344.74834 -344.74834 -0.54507599 -1.4245279 -2.2514085 2.0407084 -344.74834 0 982100 -344.74834 -344.74834 0.97038715 1.2915578 0.91719771 0.70240596 -344.74834 0 982200 -344.74834 -344.74834 0.0016617592 0.39692629 0.015353568 -0.40729458 -344.74834 0 982300 -344.74834 -344.74834 -0.17269744 -0.14842324 -0.31935193 -0.050317147 -344.74834 0 982400 -344.74834 -344.74834 0.11789088 0.002474037 0.26404992 0.087148672 -344.74834 0 982500 -344.74834 -344.74834 -0.030854338 -0.067753439 0.13644667 -0.16125625 -344.74834 0 982600 -344.74834 -344.74834 -0.011297677 0.0078038199 -0.017187651 -0.024509201 -344.74834 0 982700 -344.74834 -344.74834 -0.0016313868 -0.0025622166 0.0035428389 -0.0058747828 -344.74834 0 982800 -344.74834 -344.74834 -1.5309134e-05 -2.9478684e-05 1.6075866e-05 -3.2524583e-05 -344.74834 0 982900 -344.74834 -344.74834 -1.2398867e-09 7.1597078e-10 -8.5468636e-10 -3.5809444e-09 -344.74834 0 982969 -344.74834 -344.74834 7.8645466e-09 8.3388124e-09 7.5123088e-09 7.7425186e-09 -344.74834 0 Loop time of 25.3172 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 = -344.742316101 -344.748344031 -344.748344031 Force two-norm initial, final = 1.33227 1.77716e-11 Force max component initial, final = 1.2013 1.02297e-11 Final line search alpha, max atom move = 1 1.02297e-11 Iterations, force evaluations = 1201 2402 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.213 | 23.213 | 23.213 | 0.0 | 91.69 Neigh | 0.40011 | 0.40011 | 0.40011 | 0.0 | 1.58 Comm | 0.39762 | 0.39762 | 0.39762 | 0.0 | 1.57 Output | 0.00047874 | 0.00047874 | 0.00047874 | 0.0 | 0.00 Modify | 0.0025516 | 0.0025516 | 0.0025516 | 0.0 | 0.01 Other | | 1.304 | | | 5.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5881 ave 5881 max 5881 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35882 ave 35882 max 35882 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35882 Ave neighs/atom = 309.328 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 : 982969 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 982969 -344.57134 -344.57134 295.72549 -40.038221 -299.92656 1227.1412 -344.57134 0 983000 -344.57923 -344.57923 -43.275773 -34.667941 12.471305 -107.63068 -344.57923 0 983100 -344.58012 -344.58012 2.1473926 4.6377831 5.6650566 -3.860662 -344.58012 0 983200 -344.58016 -344.58016 3.0256421 8.3359152 -12.282704 13.023716 -344.58016 0 983300 -344.58016 -344.58016 0.77979303 0.28096925 0.77261399 1.2857959 -344.58016 0 983400 -344.58016 -344.58016 -1.1781685 -1.0412796 -1.3259047 -1.167321 -344.58016 0 983500 -344.58016 -344.58016 -0.10669916 -0.065459066 -0.14192327 -0.11271515 -344.58016 0 983600 -344.58016 -344.58016 0.012223489 0.0082009703 -0.046059117 0.074528613 -344.58016 0 983700 -344.58016 -344.58016 -0.020464818 0.17920572 0.058604446 -0.29920462 -344.58016 0 983800 -344.58016 -344.58016 -0.008365026 -0.00575079 -0.011596507 -0.0077477808 -344.58016 0 983900 -344.58016 -344.58016 -3.3005529e-05 2.7856903e-05 -0.00010626815 -2.0605342e-05 -344.58016 0 984000 -344.58016 -344.58016 -6.9839022e-07 -1.009992e-05 1.4586073e-06 6.5461423e-06 -344.58016 0 984089 -344.58016 -344.58016 -1.3701617e-06 -1.6891218e-06 -9.4395268e-07 -1.4774106e-06 -344.58016 0 Loop time of 24.0283 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 = -344.571343769 -344.580160179 -344.580160179 Force two-norm initial, final = 1.61042 2.99161e-09 Force max component initial, final = 1.50537 2.07297e-09 Final line search alpha, max atom move = 1 2.07297e-09 Iterations, force evaluations = 1120 2240 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.564 | 21.564 | 21.564 | 0.0 | 89.74 Neigh | 0.93512 | 0.93512 | 0.93512 | 0.0 | 3.89 Comm | 0.59382 | 0.59382 | 0.59382 | 0.0 | 2.47 Output | 0.020784 | 0.020784 | 0.020784 | 0.0 | 0.09 Modify | 0.018651 | 0.018651 | 0.018651 | 0.0 | 0.08 Other | | 0.8958 | | | 3.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5890 ave 5890 max 5890 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35870 ave 35870 max 35870 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35870 Ave neighs/atom = 309.224 Neighbor list builds = 136 Dangerous builds = 82 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 984089 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 984089 -344.38496 -344.38496 326.39473 -143.40386 -250.12906 1372.7171 -344.38496 0 984100 -344.39334 -344.39334 132.96596 193.84848 83.752245 121.29716 -344.39334 0 984200 -344.39557 -344.39557 5.5279087 7.3883946 5.181769 4.0135626 -344.39557 0 984300 -344.39569 -344.39569 -1.5734635 -0.68309262 0.012003628 -4.0493015 -344.39569 0 984400 -344.39569 -344.39569 -1.1491444 -0.62684947 -0.82243621 -1.9981476 -344.39569 0 984500 -344.3957 -344.3957 -0.75631039 -1.1155672 -0.60543939 -0.54792459 -344.3957 0 984600 -344.3957 -344.3957 -0.0065392272 0.11877557 -0.16671259 0.028319335 -344.3957 0 984700 -344.3957 -344.3957 0.00017864111 -0.0036278248 0.0055198314 -0.0013560833 -344.3957 0 984800 -344.3957 -344.3957 -0.0063495307 -0.0065811161 -0.0064983661 -0.0059691099 -344.3957 0 984900 -344.3957 -344.3957 -6.3429008e-09 -1.4051752e-06 -1.9739003e-06 3.3600468e-06 -344.3957 0 985000 -344.3957 -344.3957 -6.4768545e-08 -1.1400872e-07 6.1862604e-09 -8.6483172e-08 -344.3957 0 985097 -344.3957 -344.3957 7.4384302e-08 6.6311045e-08 -4.1432317e-08 1.9827418e-07 -344.3957 0 Loop time of 21.622 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 = -344.384963162 -344.395695463 -344.395695463 Force two-norm initial, final = 1.78785 2.63257e-10 Force max component initial, final = 1.68447 2.43249e-10 Final line search alpha, max atom move = 1 2.43249e-10 Iterations, force evaluations = 1008 2016 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.331 | 19.331 | 19.331 | 0.0 | 89.41 Neigh | 0.78648 | 0.78648 | 0.78648 | 0.0 | 3.64 Comm | 0.41467 | 0.41467 | 0.41467 | 0.0 | 1.92 Output | 0.00037789 | 0.00037789 | 0.00037789 | 0.0 | 0.00 Modify | 0.059031 | 0.059031 | 0.059031 | 0.0 | 0.27 Other | | 1.03 | | | 4.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5890 ave 5890 max 5890 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35823 ave 35823 max 35823 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35823 Ave neighs/atom = 308.819 Neighbor list builds = 128 Dangerous builds = 75 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 985097 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 985097 -344.19435 -344.19435 322.82155 -244.04381 -210.6745 1423.183 -344.19435 0 985100 -344.19823 -344.19823 118.7926 -392.47707 -1069.1666 1818.0214 -344.19823 0 985200 -344.20557 -344.20557 1.2898051 9.5561344 4.2492533 -9.9359724 -344.20557 0 985300 -344.20566 -344.20566 -3.3274751 -4.6969738 -2.8699732 -2.4154782 -344.20566 0 985400 -344.20567 -344.20567 -2.5413429 -2.3655527 -2.346538 -2.911938 -344.20567 0 985500 -344.20567 -344.20567 -0.11058548 0.99126093 0.043362403 -1.3663798 -344.20567 0 985600 -344.20567 -344.20567 -0.41558947 -0.31973322 -0.71390817 -0.213127 -344.20567 0 985700 -344.20567 -344.20567 0.030060037 -0.01422018 0.050275616 0.054124674 -344.20567 0 985800 -344.20567 -344.20567 0.013944996 0.024599743 0.0051469391 0.012088308 -344.20567 0 985840 -344.20567 -344.20567 0.0025966788 0.0056420826 0.0038131834 -0.0016652294 -344.20567 0 Loop time of 16.2377 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 = energy tolerance Energy initial, next-to-last, final = -344.194345817 -344.205666159 -344.205666159 Force two-norm initial, final = 1.86036 8.6378e-06 Force max component initial, final = 1.74702 6.92992e-06 Final line search alpha, max atom move = 1 6.92992e-06 Iterations, force evaluations = 743 1486 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.229 | 14.229 | 14.229 | 0.0 | 87.63 Neigh | 0.80234 | 0.80234 | 0.80234 | 0.0 | 4.94 Comm | 0.29343 | 0.29343 | 0.29343 | 0.0 | 1.81 Output | 0.0002749 | 0.0002749 | 0.0002749 | 0.0 | 0.00 Modify | 0.0015304 | 0.0015304 | 0.0015304 | 0.0 | 0.01 Other | | 0.9113 | | | 5.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5890 ave 5890 max 5890 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35803 ave 35803 max 35803 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35803 Ave neighs/atom = 308.647 Neighbor list builds = 134 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 : 985840 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 985840 -344.00812 -344.00812 324.64083 -291.95697 -161.3089 1427.1883 -344.00812 0 985900 -344.01882 -344.01882 -36.800763 -58.900108 -12.298768 -39.203412 -344.01882 0 986000 -344.01915 -344.01915 -13.693915 -12.453545 -19.046691 -9.5815101 -344.01915 0 986100 -344.01916 -344.01916 2.8303256 3.5715358 2.5160027 2.4034385 -344.01916 0 986200 -344.01916 -344.01916 0.031377875 -0.15388026 2.6663571 -2.4183432 -344.01916 0 986300 -344.01916 -344.01916 0.39890421 -0.0088700172 0.83126423 0.37431841 -344.01916 0 986400 -344.01916 -344.01916 -0.013437756 0.10320298 -0.34959034 0.2060741 -344.01916 0 986500 -344.01916 -344.01916 0.022935654 0.02051613 0.022195868 0.026094964 -344.01916 0 986534 -344.01916 -344.01916 -0.0097883664 -0.014239466 -0.013787194 -0.0013384391 -344.01916 0 Loop time of 15.2545 on 1 procs for 694 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -344.008115156 -344.019162096 -344.019162096 Force two-norm initial, final = 1.86722 2.45838e-05 Force max component initial, final = 1.75259 1.74966e-05 Final line search alpha, max atom move = 1 1.74966e-05 Iterations, force evaluations = 694 1388 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.198 | 13.198 | 13.198 | 0.0 | 86.52 Neigh | 0.84711 | 0.84711 | 0.84711 | 0.0 | 5.55 Comm | 0.30195 | 0.30195 | 0.30195 | 0.0 | 1.98 Output | 0.020661 | 0.020661 | 0.020661 | 0.0 | 0.14 Modify | 0.017812 | 0.017812 | 0.017812 | 0.0 | 0.12 Other | | 0.8692 | | | 5.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5890 ave 5890 max 5890 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35759 ave 35759 max 35759 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35759 Ave neighs/atom = 308.267 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 : 986534 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 986534 -344.01933 -344.01933 -0.29697315 -0.038159421 0.38216882 -1.2349288 -344.01933 0 986600 -344.01933 -344.01933 -0.086413823 -0.038305362 -0.098624098 -0.12231201 -344.01933 0 986700 -344.01933 -344.01933 0.00094371498 0.00026517515 0.00082434768 0.0017416221 -344.01933 0 986800 -344.01933 -344.01933 -1.3594083e-05 -8.4178767e-06 -1.0874717e-05 -2.1489655e-05 -344.01933 0 986875 -344.01933 -344.01933 4.5026497e-06 7.0719213e-06 3.811762e-06 2.624266e-06 -344.01933 0 Loop time of 7.077 on 1 procs for 341 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -344.019328703 -344.019328712 -344.019328712 Force two-norm initial, final = 0.00164358 1.04068e-08 Force max component initial, final = 0.00151708 8.68767e-09 Final line search alpha, max atom move = 1 8.68767e-09 Iterations, force evaluations = 341 682 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.534 | 6.534 | 6.534 | 0.0 | 92.33 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1845 | 0.1845 | 0.1845 | 0.0 | 2.61 Output | 0.00010395 | 0.00010395 | 0.00010395 | 0.0 | 0.00 Modify | 0.017015 | 0.017015 | 0.017015 | 0.0 | 0.24 Other | | 0.3413 | | | 4.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5890 ave 5890 max 5890 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35758 ave 35758 max 35758 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35758 Ave neighs/atom = 308.259 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 : 986875 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 986875 -343.8336 -343.8336 314.9852 -311.03805 -116.51285 1372.5065 -343.8336 0 986900 -343.84252 -343.84252 -25.929224 48.488256 -20.662564 -105.61336 -343.84252 0 987000 -343.84351 -343.84351 -3.6147748 -14.323468 -3.7925369 7.2716805 -343.84351 0 987100 -343.84353 -343.84353 -1.1436867 -0.99928345 -3.7253801 1.2936036 -343.84353 0 987200 -343.84353 -343.84353 1.6670136 1.9090225 0.82024676 2.2717716 -343.84353 0 987300 -343.84353 -343.84353 0.075860997 0.18349146 -0.1547062 0.19879773 -343.84353 0 987400 -343.84353 -343.84353 -0.031712223 -0.034964745 -0.027494595 -0.032677327 -343.84353 0 987500 -343.84353 -343.84353 0.028211837 0.044175135 0.036934137 0.0035262391 -343.84353 0 987600 -343.84353 -343.84353 -0.07298938 -0.081609058 -0.10856588 -0.028793202 -343.84353 0 987700 -343.84353 -343.84353 -2.3111255e-05 8.3226007e-05 -0.00023078385 7.8224079e-05 -343.84353 0 987800 -343.84353 -343.84353 -8.6268223e-06 -9.5727709e-06 -6.8379495e-06 -9.4697465e-06 -343.84353 0 987900 -343.84353 -343.84353 1.6941837e-08 -4.9144137e-08 2.5690681e-08 7.4278968e-08 -343.84353 0 988000 -343.84353 -343.84353 2.3436494e-10 1.1213763e-09 8.9575211e-09 -9.3758025e-09 -343.84353 0 988004 -343.84353 -343.84353 -1.5914788e-08 4.527129e-10 -1.6146234e-08 -3.2050842e-08 -343.84353 0 Loop time of 23.9367 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 = -343.833597807 -343.843530297 -343.843530297 Force two-norm initial, final = 1.79762 4.43567e-11 Force max component initial, final = 1.68609 3.93679e-11 Final line search alpha, max atom move = 1 3.93679e-11 Iterations, force evaluations = 1129 2258 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.478 | 21.478 | 21.478 | 0.0 | 89.73 Neigh | 0.77625 | 0.77625 | 0.77625 | 0.0 | 3.24 Comm | 0.53433 | 0.53433 | 0.53433 | 0.0 | 2.23 Output | 0.020869 | 0.020869 | 0.020869 | 0.0 | 0.09 Modify | 0.0023913 | 0.0023913 | 0.0023913 | 0.0 | 0.01 Other | | 1.125 | | | 4.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5890 ave 5890 max 5890 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35726 ave 35726 max 35726 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35726 Ave neighs/atom = 307.983 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 : 988004 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 988004 -343.67554 -343.67554 285.86578 -326.43796 -82.481903 1266.5172 -343.67554 0 988100 -343.68373 -343.68373 7.8196194 4.9844196 6.6637495 11.810689 -343.68373 0 988200 -343.68382 -343.68382 -0.062360078 -5.1143961 2.079308 2.8480079 -343.68382 0 988300 -343.68382 -343.68382 0.34508069 0.41100424 0.50876199 0.11547583 -343.68382 0 988400 -343.68382 -343.68382 0.011187482 -0.059851048 -0.18007107 0.27348456 -343.68382 0 988500 -343.68382 -343.68382 0.048352908 0.14054361 0.10424043 -0.099725317 -343.68382 0 988600 -343.68382 -343.68382 0.0038597311 0.0047669555 0.0056731176 0.0011391202 -343.68382 0 988700 -343.68382 -343.68382 0.0036545568 0.0019782883 0.0026735915 0.0063117907 -343.68382 0 988800 -343.68382 -343.68382 -1.6314206e-07 2.6346724e-07 6.8191845e-07 -1.4348119e-06 -343.68382 0 988859 -343.68382 -343.68382 1.4034454e-09 -7.2849931e-09 4.0958307e-09 7.3994986e-09 -343.68382 0 Loop time of 18.4165 on 1 procs for 855 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.675541397 -343.683822308 -343.683822308 Force two-norm initial, final = 1.66666 2.0026e-11 Force max component initial, final = 1.55648 9.09248e-12 Final line search alpha, max atom move = 1 9.09248e-12 Iterations, force evaluations = 855 1710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.174 | 16.174 | 16.174 | 0.0 | 87.82 Neigh | 0.83441 | 0.83441 | 0.83441 | 0.0 | 4.53 Comm | 0.42468 | 0.42468 | 0.42468 | 0.0 | 2.31 Output | 0.000314 | 0.000314 | 0.000314 | 0.0 | 0.00 Modify | 0.0018356 | 0.0018356 | 0.0018356 | 0.0 | 0.01 Other | | 0.9812 | | | 5.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5889 ave 5889 max 5889 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35715 ave 35715 max 35715 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35715 Ave neighs/atom = 307.888 Neighbor list builds = 112 Dangerous builds = 65 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 988859 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 988859 -343.53764 -343.53764 254.97612 -297.6287 -59.749833 1122.3069 -343.53764 0 988900 -343.54372 -343.54372 -20.20738 -9.8671477 -26.59128 -24.163713 -343.54372 0 989000 -343.54404 -343.54404 0.50247791 0.40984072 0.5881657 0.50942732 -343.54404 0 989100 -343.54405 -343.54405 -0.33260523 -0.55043329 -2.2078358 1.7604534 -343.54405 0 989200 -343.54405 -343.54405 -0.12198008 -0.0058134111 -0.29593489 -0.064191938 -343.54405 0 989300 -343.54405 -343.54405 -0.050176678 -0.016513754 0.099947969 -0.23396425 -343.54405 0 989400 -343.54405 -343.54405 0.027388321 0.016985232 0.037305601 0.02787413 -343.54405 0 989500 -343.54405 -343.54405 1.996232e-05 -0.0005393061 -7.0836579e-05 0.00067002964 -343.54405 0 989600 -343.54405 -343.54405 2.4251193e-07 3.9895249e-06 1.0447742e-05 -1.3709732e-05 -343.54405 0 989618 -343.54405 -343.54405 3.148946e-07 2.3322029e-05 -2.4774514e-05 2.3971693e-06 -343.54405 0 Loop time of 16.1887 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 = -343.537635433 -343.544047941 -343.544047941 Force two-norm initial, final = 1.47796 9.93604e-08 Force max component initial, final = 1.37975 3.04654e-08 Final line search alpha, max atom move = 1 3.04654e-08 Iterations, force evaluations = 759 1518 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.674 | 14.674 | 14.674 | 0.0 | 90.64 Neigh | 0.47942 | 0.47942 | 0.47942 | 0.0 | 2.96 Comm | 0.2765 | 0.2765 | 0.2765 | 0.0 | 1.71 Output | 0.00029922 | 0.00029922 | 0.00029922 | 0.0 | 0.00 Modify | 0.017943 | 0.017943 | 0.017943 | 0.0 | 0.11 Other | | 0.741 | | | 4.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5880 ave 5880 max 5880 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35747 ave 35747 max 35747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35747 Ave neighs/atom = 308.164 Neighbor list builds = 76 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 : 989618 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 989618 -343.42189 -343.42189 221.40419 -249.40456 -39.282299 952.89944 -343.42189 0 989700 -343.42643 -343.42643 -18.817551 7.347898 -20.476123 -43.324429 -343.42643 0 989800 -343.42648 -343.42648 2.5315779 -1.2428921 3.0734708 5.7641551 -343.42648 0 989900 -343.42648 -343.42648 -2.9260881 -2.5134054 -4.0774124 -2.1874464 -343.42648 0 990000 -343.42648 -343.42648 0.24954964 0.23668813 0.2879575 0.2240033 -343.42648 0 990100 -343.42648 -343.42648 0.097713061 0.0090069133 0.13575123 0.14838103 -343.42648 0 990200 -343.42648 -343.42648 0.002338841 0.009452418 -0.0093425841 0.0069066891 -343.42648 0 990300 -343.42648 -343.42648 -0.00097123755 -0.016552495 0.0078021757 0.0058366065 -343.42648 0 990400 -343.42648 -343.42648 -4.2147403e-05 -3.3617638e-05 -5.2618304e-05 -4.0206267e-05 -343.42648 0 990500 -343.42648 -343.42648 -3.1793114e-08 -5.9747248e-08 -3.3697043e-08 -1.9350501e-09 -343.42648 0 990569 -343.42648 -343.42648 4.7714731e-09 8.086499e-09 2.2974932e-09 3.9304271e-09 -343.42648 0 Loop time of 20.4102 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 = -343.421893365 -343.42647932 -343.42647932 Force two-norm initial, final = 1.25289 1.40148e-11 Force max component initial, final = 1.17187 9.94878e-12 Final line search alpha, max atom move = 1 9.94878e-12 Iterations, force evaluations = 951 1902 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.302 | 18.302 | 18.302 | 0.0 | 89.67 Neigh | 0.75966 | 0.75966 | 0.75966 | 0.0 | 3.72 Comm | 0.35257 | 0.35257 | 0.35257 | 0.0 | 1.73 Output | 0.00034237 | 0.00034237 | 0.00034237 | 0.0 | 0.00 Modify | 0.0020106 | 0.0020106 | 0.0020106 | 0.0 | 0.01 Other | | 0.9941 | | | 4.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5879 ave 5879 max 5879 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35734 ave 35734 max 35734 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35734 Ave neighs/atom = 308.052 Neighbor list builds = 111 Dangerous builds = 69 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 990569 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 990569 -343.32978 -343.32978 175.5297 -209.03536 -28.119209 763.74368 -343.32978 0 990600 -343.33247 -343.33247 -38.576475 -60.302771 4.5435201 -59.970174 -343.33247 0 990700 -343.33271 -343.33271 10.323278 4.8291289 16.311084 9.829622 -343.33271 0 990800 -343.33272 -343.33272 -0.17867531 0.58728703 -2.6268454 1.5035324 -343.33272 0 990900 -343.33272 -343.33272 1.0214967 1.9720024 0.21806438 0.87442326 -343.33272 0 991000 -343.33272 -343.33272 0.001224021 -0.052299286 0.0042707346 0.051700615 -343.33272 0 991070 -343.33272 -343.33272 -0.042269983 0.00076210612 -0.13443384 0.0068617862 -343.33272 0 Loop time of 11.1371 on 1 procs for 501 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.329783454 -343.332716477 -343.332716477 Force two-norm initial, final = 1.00664 0.00016956 Force max component initial, final = 0.939519 0.000165404 Final line search alpha, max atom move = 1 0.000165404 Iterations, force evaluations = 501 1002 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.5285 | 9.5285 | 9.5285 | 0.0 | 85.56 Neigh | 0.68464 | 0.68464 | 0.68464 | 0.0 | 6.15 Comm | 0.39512 | 0.39512 | 0.39512 | 0.0 | 3.55 Output | 0.00018406 | 0.00018406 | 0.00018406 | 0.0 | 0.00 Modify | 0.0010087 | 0.0010087 | 0.0010087 | 0.0 | 0.01 Other | | 0.5276 | | | 4.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5878 ave 5878 max 5878 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35766 ave 35766 max 35766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35766 Ave neighs/atom = 308.328 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 : 991070 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 991070 -343.26193 -343.26193 132.22097 -149.56251 -17.094516 563.31994 -343.26193 0 991100 -343.26344 -343.26344 -5.4508724 -97.638761 57.09335 24.192794 -343.26344 0 991200 -343.26354 -343.26354 3.7049963 13.233813 5.8103165 -7.9291402 -343.26354 0 991300 -343.26355 -343.26355 -0.92332354 -0.81752502 -1.0208307 -0.93161488 -343.26355 0 991400 -343.26355 -343.26355 -0.35112715 0.4641295 -2.0393945 0.52188354 -343.26355 0 991500 -343.26355 -343.26355 -0.051080698 0.11751273 0.26306909 -0.53382392 -343.26355 0 991600 -343.26355 -343.26355 -0.024630241 -0.1748715 0.0069808186 0.09399996 -343.26355 0 991700 -343.26355 -343.26355 -0.017843775 -0.028785312 0.02302721 -0.047773224 -343.26355 0 991800 -343.26355 -343.26355 -0.0008015175 0.0067771101 -0.0077298013 -0.0014518614 -343.26355 0 991900 -343.26355 -343.26355 -0.00015644454 -0.0001540471 -0.00033082063 1.5534116e-05 -343.26355 0 992000 -343.26355 -343.26355 1.2771449e-08 9.8621487e-09 1.1191276e-08 1.7260923e-08 -343.26355 0 992086 -343.26355 -343.26355 -1.7865308e-09 -8.719433e-10 -3.2659387e-09 -1.2217104e-09 -343.26355 0 Loop time of 21.6061 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 = -343.261925361 -343.263548596 -343.263548596 Force two-norm initial, final = 0.740921 6.76426e-12 Force max component initial, final = 0.693131 4.01913e-12 Final line search alpha, max atom move = 1 4.01913e-12 Iterations, force evaluations = 1016 2032 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.378 | 19.378 | 19.378 | 0.0 | 89.69 Neigh | 0.61985 | 0.61985 | 0.61985 | 0.0 | 2.87 Comm | 0.42416 | 0.42416 | 0.42416 | 0.0 | 1.96 Output | 0.00039768 | 0.00039768 | 0.00039768 | 0.0 | 0.00 Modify | 0.042989 | 0.042989 | 0.042989 | 0.0 | 0.20 Other | | 1.141 | | | 5.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5878 ave 5878 max 5878 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35782 ave 35782 max 35782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35782 Ave neighs/atom = 308.466 Neighbor list builds = 88 Dangerous builds = 52 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 992086 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 992086 -343.21903 -343.21903 76.579041 -98.84755 -9.5925239 338.1772 -343.21903 0 992100 -343.21957 -343.21957 -35.257396 -0.81795672 -47.09439 -57.859841 -343.21957 0 992200 -343.21967 -343.21967 2.5719049 6.3893361 -0.98048544 2.306864 -343.21967 0 992300 -343.21967 -343.21967 0.04570671 -0.21889654 -2.0475697 2.4035864 -343.21967 0 992400 -343.21967 -343.21967 -1.2057865 -1.7334607 -2.5949438 0.7110449 -343.21967 0 992500 -343.21967 -343.21967 -0.12953432 -0.16087942 -0.099462949 -0.12826059 -343.21967 0 992600 -343.21967 -343.21967 -0.22195151 -0.21258946 -0.25406164 -0.19920344 -343.21967 0 992700 -343.21967 -343.21967 -0.021217115 0.0036233852 0.026233375 -0.093508106 -343.21967 0 992800 -343.21967 -343.21967 0.04241124 0.048699976 0.043928664 0.034605081 -343.21967 0 992900 -343.21967 -343.21967 -0.00011651713 0.000331998 0.00027006405 -0.00095161343 -343.21967 0 993000 -343.21967 -343.21967 -9.3699804e-08 -2.3187825e-06 -1.1195462e-06 3.1572293e-06 -343.21967 0 993100 -343.21967 -343.21967 -1.5517067e-08 1.0524416e-08 -3.5921968e-08 -2.1153648e-08 -343.21967 0 993165 -343.21967 -343.21967 -3.6971893e-09 -4.6196247e-09 6.3882396e-11 -6.5358256e-09 -343.21967 0 Loop time of 22.7308 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 = -343.219025528 -343.219672997 -343.219672997 Force two-norm initial, final = 0.44943 1.07555e-11 Force max component initial, final = 0.416183 8.0433e-12 Final line search alpha, max atom move = 1 8.0433e-12 Iterations, force evaluations = 1079 2158 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.076 | 21.076 | 21.076 | 0.0 | 92.72 Neigh | 0.35618 | 0.35618 | 0.35618 | 0.0 | 1.57 Comm | 0.44982 | 0.44982 | 0.44982 | 0.0 | 1.98 Output | 0.00038743 | 0.00038743 | 0.00038743 | 0.0 | 0.00 Modify | 0.022653 | 0.022653 | 0.022653 | 0.0 | 0.10 Other | | 0.8259 | | | 3.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5878 ave 5878 max 5878 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35794 ave 35794 max 35794 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35794 Ave neighs/atom = 308.569 Neighbor list builds = 62 Dangerous builds = 39 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 993165 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 993165 -343.20106 -343.20106 29.673189 -47.2949 -4.7464966 141.06096 -343.20106 0 993200 -343.20118 -343.20118 7.0895034 4.0102036 10.507551 6.7507556 -343.20118 0 993300 -343.20119 -343.20119 -1.6028092 -2.9416865 -1.4486925 -0.41804848 -343.20119 0 993400 -343.20119 -343.20119 -0.25660442 -0.19499393 -0.33543661 -0.23938272 -343.20119 0 993500 -343.20119 -343.20119 0.00032257822 0.025004964 0.0019934852 -0.026030714 -343.20119 0 993600 -343.20119 -343.20119 -1.8725325e-05 -0.00029100882 -0.00021216386 0.0004469967 -343.20119 0 993652 -343.20119 -343.20119 -7.710178e-08 -6.5177081e-07 -3.7324868e-07 7.9371414e-07 -343.20119 0 Loop time of 10.2543 on 1 procs for 487 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.201062947 -343.201186378 -343.201186378 Force two-norm initial, final = 0.190286 4.8997e-09 Force max component initial, final = 0.173618 1.11496e-09 Final line search alpha, max atom move = 1 1.11496e-09 Iterations, force evaluations = 487 974 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.4909 | 9.4909 | 9.4909 | 0.0 | 92.56 Neigh | 0.15258 | 0.15258 | 0.15258 | 0.0 | 1.49 Comm | 0.10988 | 0.10988 | 0.10988 | 0.0 | 1.07 Output | 0.0001812 | 0.0001812 | 0.0001812 | 0.0 | 0.00 Modify | 0.0010569 | 0.0010569 | 0.0010569 | 0.0 | 0.01 Other | | 0.4997 | | | 4.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5886 ave 5886 max 5886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35762 ave 35762 max 35762 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35762 Ave neighs/atom = 308.293 Neighbor list builds = 30 Dangerous builds = 20 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 993652 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 993652 -343.20818 -343.20818 -8.4563263 16.31353 5.5740398 -47.256549 -343.20818 0 993700 -343.2082 -343.2082 -1.0129538 -1.277635 0.4114 -2.1726265 -343.2082 0 993800 -343.2082 -343.2082 0.52894436 0.54426424 0.45842366 0.58414519 -343.2082 0 993900 -343.2082 -343.2082 0.30175697 0.28190359 0.33675385 0.28661346 -343.2082 0 994000 -343.2082 -343.2082 -0.087695652 -0.20612746 -0.090643879 0.033684379 -343.2082 0 994028 -343.2082 -343.2082 0.0071630355 -0.011043128 0.024196217 0.0083360176 -343.2082 0 Loop time of 7.95224 on 1 procs for 376 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.208176109 -343.208200429 -343.208200429 Force two-norm initial, final = 0.0667104 4.6119e-05 Force max component initial, final = 0.0581658 2.97816e-05 Final line search alpha, max atom move = 1 2.97816e-05 Iterations, force evaluations = 376 752 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.226 | 7.226 | 7.226 | 0.0 | 90.87 Neigh | 0.098291 | 0.098291 | 0.098291 | 0.0 | 1.24 Comm | 0.11474 | 0.11474 | 0.11474 | 0.0 | 1.44 Output | 0.00015712 | 0.00015712 | 0.00015712 | 0.0 | 0.00 Modify | 0.021157 | 0.021157 | 0.021157 | 0.0 | 0.27 Other | | 0.4919 | | | 6.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5886 ave 5886 max 5886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35770 ave 35770 max 35770 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35770 Ave neighs/atom = 308.362 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 : 994028 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 994028 -343.2402 -343.2402 -58.236093 71.301614 7.8273374 -253.83723 -343.2402 0 994100 -343.24055 -343.24055 1.3741229 13.697169 -14.666249 5.0914491 -343.24055 0 994200 -343.24056 -343.24056 0.78558447 0.67249374 0.51069147 1.1735682 -343.24056 0 994300 -343.24056 -343.24056 -0.58924254 -2.1432707 0.91456174 -0.53901866 -343.24056 0 994400 -343.24056 -343.24056 -0.44692888 -0.57528496 -0.48719179 -0.2783099 -343.24056 0 994500 -343.24056 -343.24056 -0.045366468 -0.088265601 -0.084062743 0.036228939 -343.24056 0 994600 -343.24056 -343.24056 -0.08101529 -0.081530017 -0.033844827 -0.12767103 -343.24056 0 994700 -343.24056 -343.24056 0.094015457 0.14464949 0.11298952 0.024407359 -343.24056 0 994800 -343.24056 -343.24056 -0.0032763828 0.0035567822 0.0014356486 -0.014821579 -343.24056 0 994900 -343.24056 -343.24056 0.0027495284 0.0015928103 0.00064748032 0.0060082946 -343.24056 0 995000 -343.24056 -343.24056 -8.1236308e-06 -1.8457304e-05 -1.1820175e-05 5.9065862e-06 -343.24056 0 995100 -343.24056 -343.24056 1.8900618e-08 1.6192326e-07 -1.9616816e-07 9.0946754e-08 -343.24056 0 995200 -343.24056 -343.24056 -9.1701928e-09 -2.5577482e-08 -2.5518681e-08 2.3585585e-08 -343.24056 0 995238 -343.24056 -343.24056 3.8722308e-10 1.5444172e-10 -2.7880253e-10 1.2860301e-09 -343.24056 0 Loop time of 25.3304 on 1 procs for 1210 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.240199212 -343.240559376 -343.240559376 Force two-norm initial, final = 0.335941 2.92952e-12 Force max component initial, final = 0.312432 1.58291e-12 Final line search alpha, max atom move = 1 1.58291e-12 Iterations, force evaluations = 1210 2420 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.362 | 23.362 | 23.362 | 0.0 | 92.23 Neigh | 0.21988 | 0.21988 | 0.21988 | 0.0 | 0.87 Comm | 0.42803 | 0.42803 | 0.42803 | 0.0 | 1.69 Output | 0.020809 | 0.020809 | 0.020809 | 0.0 | 0.08 Modify | 0.0025861 | 0.0025861 | 0.0025861 | 0.0 | 0.01 Other | | 1.297 | | | 5.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5869 ave 5869 max 5869 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35782 ave 35782 max 35782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35782 Ave neighs/atom = 308.466 Neighbor list builds = 38 Dangerous builds = 20 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 995238 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 995238 -343.29715 -343.29715 -96.561218 130.9592 15.687999 -436.33085 -343.29715 0 995300 -343.2982 -343.2982 -20.21255 -2.6698222 -7.3783427 -50.589485 -343.2982 0 995400 -343.29823 -343.29823 -0.92646313 -1.1861273 0.11456998 -1.7078321 -343.29823 0 995500 -343.29823 -343.29823 1.0381924 1.0217189 0.777992 1.3148663 -343.29823 0 995600 -343.29823 -343.29823 -0.11485062 -0.035168666 -0.15408967 -0.15529352 -343.29823 0 995700 -343.29823 -343.29823 0.13104679 -0.0033074715 0.48544941 -0.089001558 -343.29823 0 995800 -343.29823 -343.29823 0.019286387 0.022740723 0.0053413751 0.029777063 -343.29823 0 995801 -343.29823 -343.29823 -0.011591532 -0.0064534175 -0.021035002 -0.0072861748 -343.29823 0 Loop time of 12.1102 on 1 procs for 563 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.297152049 -343.298231537 -343.298231537 Force two-norm initial, final = 0.580286 3.91937e-05 Force max component initial, final = 0.537007 2.58856e-05 Final line search alpha, max atom move = 1 2.58856e-05 Iterations, force evaluations = 563 1126 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.727 | 10.727 | 10.727 | 0.0 | 88.58 Neigh | 0.55566 | 0.55566 | 0.55566 | 0.0 | 4.59 Comm | 0.17445 | 0.17445 | 0.17445 | 0.0 | 1.44 Output | 0.00022173 | 0.00022173 | 0.00022173 | 0.0 | 0.00 Modify | 0.0011952 | 0.0011952 | 0.0011952 | 0.0 | 0.01 Other | | 0.6518 | | | 5.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5870 ave 5870 max 5870 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35766 ave 35766 max 35766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35766 Ave neighs/atom = 308.328 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 : 995801 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 995801 -343.37873 -343.37873 -139.68089 184.7288 25.089814 -628.86128 -343.37873 0 995900 -343.38089 -343.38089 22.934793 20.549363 35.346672 12.908344 -343.38089 0 996000 -343.38093 -343.38093 3.4351713 4.6096632 -0.14252825 5.838379 -343.38093 0 996100 -343.38093 -343.38093 0.32320024 0.29584735 0.2870411 0.38671228 -343.38093 0 996200 -343.38093 -343.38093 -0.10115566 -0.12876851 -0.064285255 -0.11041321 -343.38093 0 996300 -343.38093 -343.38093 -0.0050318019 0.0016828055 -0.0084374081 -0.008340803 -343.38093 0 996400 -343.38093 -343.38093 -9.6106136e-05 0.00079499777 0.00033018758 -0.0014135038 -343.38093 0 996500 -343.38093 -343.38093 2.487811e-06 1.5795805e-05 3.341517e-05 -4.1747542e-05 -343.38093 0 996584 -343.38093 -343.38093 5.0445429e-08 5.6029992e-08 5.203732e-08 4.3268976e-08 -343.38093 0 Loop time of 16.8866 on 1 procs for 783 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.378729428 -343.380929736 -343.380929736 Force two-norm initial, final = 0.833871 1.55957e-10 Force max component initial, final = 0.773848 6.89276e-11 Final line search alpha, max atom move = 1 6.89276e-11 Iterations, force evaluations = 783 1566 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.022 | 15.022 | 15.022 | 0.0 | 88.96 Neigh | 0.71764 | 0.71764 | 0.71764 | 0.0 | 4.25 Comm | 0.33347 | 0.33347 | 0.33347 | 0.0 | 1.97 Output | 0.02062 | 0.02062 | 0.02062 | 0.0 | 0.12 Modify | 0.001678 | 0.001678 | 0.001678 | 0.0 | 0.01 Other | | 0.791 | | | 4.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5863 ave 5863 max 5863 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35768 ave 35768 max 35768 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35768 Ave neighs/atom = 308.345 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 : 996584 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 996584 -343.4843 -343.4843 -182.32635 219.79916 34.057184 -800.83538 -343.4843 0 996600 -343.48732 -343.48732 235.59032 211.36721 155.92939 339.47436 -343.48732 0 996700 -343.48791 -343.48791 -5.5764526 -10.746208 -6.1174619 0.13431234 -343.48791 0 996800 -343.48792 -343.48792 -0.97300688 -1.947803 -0.19099589 -0.78022175 -343.48792 0 996900 -343.48792 -343.48792 -0.6470408 -2.7778306 0.37780781 0.45890039 -343.48792 0 997000 -343.48792 -343.48792 -0.0052764468 -0.002206064 -0.0098346955 -0.0037885808 -343.48792 0 997100 -343.48792 -343.48792 -0.0041724226 -0.004643672 -0.0081937058 0.00032010997 -343.48792 0 997200 -343.48792 -343.48792 0.0029375443 0.0049286792 0.0083168013 -0.0044328476 -343.48792 0 997300 -343.48792 -343.48792 0.00012374297 0.0008442944 0.0025379263 -0.0030109918 -343.48792 0 997400 -343.48792 -343.48792 -0.00022443723 -0.00075101786 -0.00078333415 0.00086104031 -343.48792 0 997500 -343.48792 -343.48792 0.00025141436 0.00057085112 0.00033899933 -0.00015560738 -343.48792 0 997600 -343.48792 -343.48792 -0.00061425791 -0.00070622917 -0.00082554232 -0.00031100223 -343.48792 0 997700 -343.48792 -343.48792 2.0694579e-07 2.9796319e-06 -2.5877659e-06 2.2897138e-07 -343.48792 0 997737 -343.48792 -343.48792 7.3139283e-08 6.8700562e-08 7.5138248e-08 7.5579041e-08 -343.48792 0 Loop time of 24.3757 on 1 procs for 1153 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.484297742 -343.487916106 -343.487916106 Force two-norm initial, final = 1.05711 1.74564e-10 Force max component initial, final = 0.985267 9.29896e-11 Final line search alpha, max atom move = 1 9.29896e-11 Iterations, force evaluations = 1153 2306 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.204 | 22.204 | 22.204 | 0.0 | 91.09 Neigh | 0.48896 | 0.48896 | 0.48896 | 0.0 | 2.01 Comm | 0.37 | 0.37 | 0.37 | 0.0 | 1.52 Output | 0.00042939 | 0.00042939 | 0.00042939 | 0.0 | 0.00 Modify | 0.002562 | 0.002562 | 0.002562 | 0.0 | 0.01 Other | | 1.309 | | | 5.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5872 ave 5872 max 5872 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35764 ave 35764 max 35764 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35764 Ave neighs/atom = 308.31 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 : 997737 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 997737 -343.61279 -343.61279 -219.59862 252.46646 50.608976 -961.8713 -343.61279 0 997800 -343.61784 -343.61784 -42.572855 -38.581401 -59.324067 -29.813097 -343.61784 0 997900 -343.61804 -343.61804 1.7755791 4.6928247 -9.5087159 10.142629 -343.61804 0 998000 -343.61805 -343.61805 0.24372732 1.0011055 -0.48942172 0.2194982 -343.61805 0 998100 -343.61805 -343.61805 -0.39194966 0.59091271 -0.99251992 -0.77424178 -343.61805 0 998200 -343.61805 -343.61805 -0.060693214 -0.004640927 -0.0022657138 -0.175173 -343.61805 0 998300 -343.61805 -343.61805 -0.0022846265 0.009477973 0.0070226505 -0.023354503 -343.61805 0 998400 -343.61805 -343.61805 -4.9234241e-05 0.00027108458 -2.1746666e-06 -0.00041661264 -343.61805 0 998500 -343.61805 -343.61805 -8.7018204e-09 -5.0549045e-07 9.3237494e-07 -4.5298995e-07 -343.61805 0 998600 -343.61805 -343.61805 -8.4143426e-09 -3.0010879e-09 -8.1092825e-09 -1.4132657e-08 -343.61805 0 998624 -343.61805 -343.61805 -1.4707478e-08 -7.8538321e-09 -2.2989118e-08 -1.3279485e-08 -343.61805 0 Loop time of 19.3456 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 = -343.61278521 -343.618048888 -343.618048888 Force two-norm initial, final = 1.26636 3.44638e-11 Force max component initial, final = 1.18307 2.82689e-11 Final line search alpha, max atom move = 1 2.82689e-11 Iterations, force evaluations = 887 1774 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.952 | 16.952 | 16.952 | 0.0 | 87.63 Neigh | 1.0578 | 1.0578 | 1.0578 | 0.0 | 5.47 Comm | 0.39266 | 0.39266 | 0.39266 | 0.0 | 2.03 Output | 0.00033855 | 0.00033855 | 0.00033855 | 0.0 | 0.00 Modify | 0.018155 | 0.018155 | 0.018155 | 0.0 | 0.09 Other | | 0.9247 | | | 4.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5881 ave 5881 max 5881 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35760 ave 35760 max 35760 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35760 Ave neighs/atom = 308.276 Neighbor list builds = 152 Dangerous builds = 101 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 998624 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 998624 -343.7622 -343.7622 -241.13227 300.04096 70.777401 -1094.2152 -343.7622 0 998700 -343.76893 -343.76893 10.646815 36.651515 -1.2128794 -3.4981898 -343.76893 0 998800 -343.76917 -343.76917 -3.7158889 0.48864771 -6.6183882 -5.0179261 -343.76917 0 998900 -343.76918 -343.76918 -0.60410947 4.0628948 -1.3028816 -4.5723417 -343.76918 0 999000 -343.76918 -343.76918 -0.33470234 -0.65314461 -0.86029573 0.50933331 -343.76918 0 999100 -343.76918 -343.76918 0.33403058 0.45622826 0.25492664 0.29093684 -343.76918 0 999200 -343.76918 -343.76918 0.0083878816 0.0057093121 0.08202273 -0.062568397 -343.76918 0 999300 -343.76918 -343.76918 -0.021456456 -0.0044192185 -0.025826938 -0.034123212 -343.76918 0 999395 -343.76918 -343.76918 0.0015538841 -0.0015686539 0.0042289161 0.00200139 -343.76918 0 Loop time of 16.8394 on 1 procs for 771 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.762200697 -343.769179026 -343.769179026 Force two-norm initial, final = 1.4457 6.13627e-06 Force max component initial, final = 1.34543 5.19837e-06 Final line search alpha, max atom move = 1 5.19837e-06 Iterations, force evaluations = 771 1542 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.812 | 14.812 | 14.812 | 0.0 | 87.96 Neigh | 0.80596 | 0.80596 | 0.80596 | 0.0 | 4.79 Comm | 0.35634 | 0.35634 | 0.35634 | 0.0 | 2.12 Output | 0.00031877 | 0.00031877 | 0.00031877 | 0.0 | 0.00 Modify | 0.0016742 | 0.0016742 | 0.0016742 | 0.0 | 0.01 Other | | 0.8627 | | | 5.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5881 ave 5881 max 5881 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35767 ave 35767 max 35767 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35767 Ave neighs/atom = 308.336 Neighbor list builds = 139 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 : 999395 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 999395 -343.92969 -343.92969 -278.04419 286.92437 89.989519 -1211.0465 -343.92969 0 999400 -343.93539 -343.93539 -39.521412 113.5974 -98.447875 -133.71376 -343.93539 0 999500 -343.93822 -343.93822 -11.869951 40.128142 -83.641872 7.9038778 -343.93822 0 999600 -343.93831 -343.93831 0.68658849 3.9880117 -1.2978784 -0.63036782 -343.93831 0 999700 -343.93832 -343.93832 -2.2198146 -2.3159228 -2.7502525 -1.5932687 -343.93832 0 999800 -343.93832 -343.93832 0.57255327 0.56362345 0.53393688 0.62009949 -343.93832 0 999900 -343.93832 -343.93832 -0.039773775 0.068354209 -0.10661545 -0.081060084 -343.93832 0 1000000 -343.93832 -343.93832 -0.0010334195 -0.00043210315 -0.00035918645 -0.0023089688 -343.93832 0 1000068 -343.93832 -343.93832 0.00045466561 0.0003885264 0.00044587031 0.00052960013 -343.93832 0 Loop time of 14.9511 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 = -343.929686795 -343.938318139 -343.938318139 Force two-norm initial, final = 1.58753 1.04443e-06 Force max component initial, final = 1.48857 6.51048e-07 Final line search alpha, max atom move = 1 6.51048e-07 Iterations, force evaluations = 673 1346 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.696 | 12.696 | 12.696 | 0.0 | 84.92 Neigh | 1.0761 | 1.0761 | 1.0761 | 0.0 | 7.20 Comm | 0.44403 | 0.44403 | 0.44403 | 0.0 | 2.97 Output | 0.016553 | 0.016553 | 0.016553 | 0.0 | 0.11 Modify | 0.0014074 | 0.0014074 | 0.0014074 | 0.0 | 0.01 Other | | 0.7171 | | | 4.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5881 ave 5881 max 5881 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35763 ave 35763 max 35763 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35763 Ave neighs/atom = 308.302 Neighbor list builds = 152 Dangerous builds = 95 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1000068 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1000068 -344.11076 -344.11076 -299.74596 267.48526 117.57073 -1284.2939 -344.11076 0 1000100 -344.11972 -344.11972 -5.9754783 26.653002 -7.5799999 -36.999437 -344.11972 0 1000200 -344.12066 -344.12066 -16.109557 -33.020758 -7.8613253 -7.4465888 -344.12066 0 1000300 -344.12068 -344.12068 1.3723808 7.2339176 -1.9144277 -1.2023476 -344.12068 0 1000400 -344.12068 -344.12068 1.3927217 1.3009904 1.7520353 1.1251394 -344.12068 0 1000500 -344.12068 -344.12068 -0.42915236 -0.35326113 -0.33779867 -0.59639727 -344.12068 0 1000600 -344.12068 -344.12068 -0.038339401 0.03384713 -0.05331079 -0.095554542 -344.12068 0 1000700 -344.12068 -344.12068 -0.084703695 -0.15041022 -0.13833417 0.034633305 -344.12068 0 1000800 -344.12068 -344.12068 -0.0036109458 0.15280448 -0.023008625 -0.14062869 -344.12068 0 1000839 -344.12068 -344.12068 -0.00583631 -0.0062354528 -0.0061341996 -0.0051392775 -344.12068 0 Loop time of 16.7898 on 1 procs for 771 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -344.110761102 -344.120684083 -344.120684083 Force two-norm initial, final = 1.67648 1.4115e-05 Force max component initial, final = 1.57801 7.65683e-06 Final line search alpha, max atom move = 1 7.65683e-06 Iterations, force evaluations = 771 1542 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.793 | 14.793 | 14.793 | 0.0 | 88.11 Neigh | 0.91193 | 0.91193 | 0.91193 | 0.0 | 5.43 Comm | 0.24089 | 0.24089 | 0.24089 | 0.0 | 1.43 Output | 0.00032187 | 0.00032187 | 0.00032187 | 0.0 | 0.00 Modify | 0.0016136 | 0.0016136 | 0.0016136 | 0.0 | 0.01 Other | | 0.8423 | | | 5.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5873 ave 5873 max 5873 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35807 ave 35807 max 35807 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35807 Ave neighs/atom = 308.681 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 : 1000839 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1000839 -344.29939 -344.29939 -300.46522 239.93342 162.55884 -1303.8879 -344.29939 0 1000900 -344.30957 -344.30957 -8.5225133 -3.750882 -1.4739838 -20.342674 -344.30957 0 1001000 -344.30993 -344.30993 1.0092208 22.648781 -13.14232 -6.4787976 -344.30993 0 1001100 -344.30994 -344.30994 -7.3113387 -5.614261 -1.9717807 -14.347975 -344.30994 0 1001200 -344.30994 -344.30994 -0.0058646963 -0.052924546 -0.01806809 0.053398547 -344.30994 0 1001300 -344.30994 -344.30994 0.17040731 0.052275589 0.32160943 0.13733691 -344.30994 0 1001400 -344.30994 -344.30994 0.0028594873 0.072649394 -0.03523338 -0.028837552 -344.30994 0 1001500 -344.30994 -344.30994 -0.080234023 -0.10506176 -0.10537884 -0.030261468 -344.30994 0 1001600 -344.30994 -344.30994 -0.002656944 0.0097050641 0.015364761 -0.033040657 -344.30994 0 1001700 -344.30994 -344.30994 -1.5714399e-05 -4.3580839e-05 0.00020533616 -0.00020889852 -344.30994 0 1001800 -344.30994 -344.30994 -4.8183763e-08 -3.9354748e-07 3.552588e-07 -1.0626261e-07 -344.30994 0 1001899 -344.30994 -344.30994 -1.9668909e-09 -2.3554583e-09 2.5387644e-09 -6.0839788e-09 -344.30994 0 Loop time of 22.9277 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 = -344.299392757 -344.309944792 -344.309944792 Force two-norm initial, final = 1.70112 1.48649e-11 Force max component initial, final = 1.60145 7.47385e-12 Final line search alpha, max atom move = 1 7.47385e-12 Iterations, force evaluations = 1060 2120 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.307 | 20.307 | 20.307 | 0.0 | 88.57 Neigh | 0.93104 | 0.93104 | 0.93104 | 0.0 | 4.06 Comm | 0.46792 | 0.46792 | 0.46792 | 0.0 | 2.04 Output | 0.00036478 | 0.00036478 | 0.00036478 | 0.0 | 0.00 Modify | 0.002285 | 0.002285 | 0.002285 | 0.0 | 0.01 Other | | 1.219 | | | 5.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5881 ave 5881 max 5881 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35823 ave 35823 max 35823 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35823 Ave neighs/atom = 308.819 Neighbor list builds = 139 Dangerous builds = 85 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1001899 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1001899 -344.48745 -344.48745 -303.34059 162.50023 200.93239 -1273.4544 -344.48745 0 1001900 -344.48805 -344.48805 190.9821 216.40302 203.06126 153.48203 -344.48805 0 1002000 -344.4977 -344.4977 11.59818 0.79749483 -10.945217 44.942262 -344.4977 0 1002100 -344.49776 -344.49776 0.62551279 -0.29302381 -1.8559432 4.0255053 -344.49776 0 1002200 -344.49776 -344.49776 0.83033536 2.14046 1.5326046 -1.1820585 -344.49776 0 1002300 -344.49777 -344.49777 0.055250192 0.047704806 0.087214757 0.030831013 -344.49777 0 1002400 -344.49777 -344.49777 -0.0063322129 0.029773113 0.052347912 -0.10111766 -344.49777 0 1002500 -344.49777 -344.49777 0.0079661206 0.014389208 -0.041938147 0.051447301 -344.49777 0 1002600 -344.49777 -344.49777 -0.034771236 -0.036923845 -0.035860474 -0.031529388 -344.49777 0 1002700 -344.49777 -344.49777 -0.0057215271 0.0035161868 -0.011456054 -0.0092247142 -344.49777 0 1002800 -344.49777 -344.49777 -5.0813789e-07 7.4980778e-06 -1.2079985e-05 3.0574936e-06 -344.49777 0 1002868 -344.49777 -344.49777 -5.1559673e-07 -3.4257459e-07 1.546856e-07 -1.3589012e-06 -344.49777 0 Loop time of 20.8878 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 = -344.487452583 -344.497765553 -344.497765553 Force two-norm initial, final = 1.65603 1.77302e-09 Force max component initial, final = 1.56347 1.66873e-09 Final line search alpha, max atom move = 1 1.66873e-09 Iterations, force evaluations = 969 1938 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.449 | 18.449 | 18.449 | 0.0 | 88.32 Neigh | 0.86858 | 0.86858 | 0.86858 | 0.0 | 4.16 Comm | 0.3547 | 0.3547 | 0.3547 | 0.0 | 1.70 Output | 0.00034618 | 0.00034618 | 0.00034618 | 0.0 | 0.00 Modify | 0.002069 | 0.002069 | 0.002069 | 0.0 | 0.01 Other | | 1.214 | | | 5.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5880 ave 5880 max 5880 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35878 ave 35878 max 35878 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35878 Ave neighs/atom = 309.293 Neighbor list builds = 120 Dangerous builds = 72 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1002868 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1002868 -344.66489 -344.66489 -284.58036 70.867814 250.3458 -1174.9547 -344.66489 0 1002900 -344.67323 -344.67323 -45.853275 69.309104 -177.09019 -29.778733 -344.67323 0 1003000 -344.6739 -344.6739 7.6562096 -2.6208473 7.1843646 18.405112 -344.6739 0 1003100 -344.67392 -344.67392 -2.1011304 -0.45045599 -4.3653688 -1.4875665 -344.67392 0 1003200 -344.67392 -344.67392 0.74149398 -1.5835433 0.25897722 3.549048 -344.67392 0 1003300 -344.67392 -344.67392 -0.12932805 -0.1718402 -0.091173269 -0.12497068 -344.67392 0 1003400 -344.67392 -344.67392 -0.19639582 0.11929324 -0.46250211 -0.24597859 -344.67392 0 1003500 -344.67392 -344.67392 -0.003662564 -0.058159486 0.041370043 0.0058017509 -344.67392 0 1003600 -344.67392 -344.67392 0.012673327 0.073259357 0.0021962673 -0.037435643 -344.67392 0 1003615 -344.67392 -344.67392 -0.012892201 -0.013054008 -0.010685798 -0.014936797 -344.67392 0 Loop time of 16.3332 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 = -344.664887288 -344.67391813 -344.67391813 Force two-norm initial, final = 1.53423 2.86666e-05 Force max component initial, final = 1.442 1.83358e-05 Final line search alpha, max atom move = 1 1.83358e-05 Iterations, force evaluations = 747 1494 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.26 | 14.26 | 14.26 | 0.0 | 87.31 Neigh | 0.96152 | 0.96152 | 0.96152 | 0.0 | 5.89 Comm | 0.29622 | 0.29622 | 0.29622 | 0.0 | 1.81 Output | 0.00033617 | 0.00033617 | 0.00033617 | 0.0 | 0.00 Modify | 0.0016031 | 0.0016031 | 0.0016031 | 0.0 | 0.01 Other | | 0.8136 | | | 4.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5879 ave 5879 max 5879 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35918 ave 35918 max 35918 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35918 Ave neighs/atom = 309.638 Neighbor list builds = 122 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 : 1003615 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1003615 -344.82047 -344.82047 -243.14571 -30.797948 307.97631 -1006.6155 -344.82047 0 1003700 -344.82724 -344.82724 21.631303 33.993496 -3.2312809 34.131693 -344.82724 0 1003800 -344.82732 -344.82732 2.4396152 3.0600948 -1.3575504 5.6163011 -344.82732 0 1003900 -344.82733 -344.82733 -1.3459901 -3.72815 -2.5085623 2.1987422 -344.82733 0 1004000 -344.82733 -344.82733 1.7379569 3.0165279 1.1086078 1.0887351 -344.82733 0 1004100 -344.82733 -344.82733 0.011842967 -0.043129416 -0.24459216 0.32325048 -344.82733 0 1004200 -344.82733 -344.82733 -0.24501178 -0.25091555 -0.27634357 -0.20777623 -344.82733 0 1004300 -344.82733 -344.82733 -0.010098217 -0.0049743641 -0.014043505 -0.011276781 -344.82733 0 1004400 -344.82733 -344.82733 8.845023e-06 5.5866295e-05 -1.471822e-05 -1.4613007e-05 -344.82733 0 1004435 -344.82733 -344.82733 -1.1025074e-07 -6.1118312e-07 -7.4263304e-07 1.023064e-06 -344.82733 0 Loop time of 17.8424 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 = -344.82047248 -344.827326775 -344.827326775 Force two-norm initial, final = 1.34171 1.72564e-09 Force max component initial, final = 1.235 1.25544e-09 Final line search alpha, max atom move = 1 1.25544e-09 Iterations, force evaluations = 820 1640 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.802 | 15.802 | 15.802 | 0.0 | 88.57 Neigh | 0.87846 | 0.87846 | 0.87846 | 0.0 | 4.92 Comm | 0.27266 | 0.27266 | 0.27266 | 0.0 | 1.53 Output | 0.00030398 | 0.00030398 | 0.00030398 | 0.0 | 0.00 Modify | 0.0017748 | 0.0017748 | 0.0017748 | 0.0 | 0.01 Other | | 0.887 | | | 4.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5878 ave 5878 max 5878 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35974 ave 35974 max 35974 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35974 Ave neighs/atom = 310.121 Neighbor list builds = 132 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 : 1004435 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1004435 -344.94349 -344.94349 -182.08032 -154.17787 384.42812 -776.49122 -344.94349 0 1004500 -344.94762 -344.94762 8.0628667 -14.047643 23.712378 14.523865 -344.94762 0 1004600 -344.94777 -344.94777 -7.3717624 -6.257286 -3.6415986 -12.216403 -344.94777 0 1004700 -344.94777 -344.94777 0.55596849 2.0651691 0.016691388 -0.41395497 -344.94777 0 1004800 -344.94777 -344.94777 -1.3649559 -0.78859396 -2.4539765 -0.85229728 -344.94777 0 1004900 -344.94777 -344.94777 -0.17863243 0.26882545 -0.013428156 -0.79129458 -344.94777 0 1005000 -344.94777 -344.94777 -0.014362264 0.019772303 -0.19000514 0.12714605 -344.94777 0 1005100 -344.94777 -344.94777 -0.16453838 -0.23165401 0.02120157 -0.2831627 -344.94777 0 1005196 -344.94777 -344.94777 0.014802347 0.072709772 0.039588638 -0.067891369 -344.94777 0 Loop time of 16.4898 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 = -344.94348838 -344.947770005 -344.947770005 Force two-norm initial, final = 1.11646 0.000132134 Force max component initial, final = 0.952401 8.91685e-05 Final line search alpha, max atom move = 1 8.91685e-05 Iterations, force evaluations = 761 1522 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.511 | 14.511 | 14.511 | 0.0 | 88.00 Neigh | 0.8621 | 0.8621 | 0.8621 | 0.0 | 5.23 Comm | 0.28414 | 0.28414 | 0.28414 | 0.0 | 1.72 Output | 0.00024724 | 0.00024724 | 0.00024724 | 0.0 | 0.00 Modify | 0.042247 | 0.042247 | 0.042247 | 0.0 | 0.26 Other | | 0.7904 | | | 4.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5886 ave 5886 max 5886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 36014 ave 36014 max 36014 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 36014 Ave neighs/atom = 310.466 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 : 1005196 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1005196 -345.0263 -345.0263 -127.48212 -277.98034 418.88659 -523.35259 -345.0263 0 1005200 -345.02719 -345.02719 505.39763 395.3676 634.77702 486.04827 -345.02719 0 1005300 -345.02833 -345.02833 24.907451 6.6413664 25.08964 42.991347 -345.02833 0 1005400 -345.02836 -345.02836 -8.4190481 -6.5843884 -8.7416456 -9.9311102 -345.02836 0 1005500 -345.02837 -345.02837 2.9466594 3.8299334 1.5367396 3.4733053 -345.02837 0 1005600 -345.02837 -345.02837 0.27700174 1.1905794 0.77134072 -1.1309149 -345.02837 0 1005700 -345.02837 -345.02837 0.25920441 0.4534289 0.4278773 -0.10369299 -345.02837 0 1005800 -345.02837 -345.02837 0.040046259 -0.0069569852 0.17627813 -0.049182363 -345.02837 0 1005900 -345.02837 -345.02837 -0.0025518557 0.41376901 0.024152906 -0.44557748 -345.02837 0 1006000 -345.02837 -345.02837 0.027102707 0.037457829 0.043263242 0.00058705066 -345.02837 0 1006100 -345.02837 -345.02837 -0.00099808682 -0.0012221406 -0.00057560022 -0.0011965196 -345.02837 0 1006200 -345.02837 -345.02837 -0.00013649521 -8.4937732e-05 -0.00050346973 0.00017892185 -345.02837 0 1006300 -345.02837 -345.02837 6.7083604e-06 -4.757462e-05 1.9925193e-05 4.7774509e-05 -345.02837 0 1006400 -345.02837 -345.02837 -7.1819402e-09 -1.0770025e-10 -5.6232621e-09 -1.5814858e-08 -345.02837 0 1006401 -345.02837 -345.02837 2.6852999e-09 6.9518766e-09 2.5741665e-09 -1.4701434e-09 -345.02837 0 Loop time of 26.4737 on 1 procs for 1205 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -345.026304729 -345.028367911 -345.028367911 Force two-norm initial, final = 0.910888 1.01058e-11 Force max component initial, final = 0.641787 8.52537e-12 Final line search alpha, max atom move = 1 8.52537e-12 Iterations, force evaluations = 1205 2410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.176 | 23.176 | 23.176 | 0.0 | 87.54 Neigh | 1.5071 | 1.5071 | 1.5071 | 0.0 | 5.69 Comm | 0.47445 | 0.47445 | 0.47445 | 0.0 | 1.79 Output | 0.00047231 | 0.00047231 | 0.00047231 | 0.0 | 0.00 Modify | 0.0025642 | 0.0025642 | 0.0025642 | 0.0 | 0.01 Other | | 1.313 | | | 4.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5886 ave 5886 max 5886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 36054 ave 36054 max 36054 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 36054 Ave neighs/atom = 310.81 Neighbor list builds = 212 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 : 1006401 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1006401 -345.0668 -345.0668 -65.821631 -402.10779 463.13155 -258.48866 -345.0668 0 1006500 -345.06746 -345.06746 11.393486 2.7111113 24.659038 6.8103084 -345.06746 0 1006600 -345.06747 -345.06747 0.52989828 0.62975078 0.29165019 0.66829387 -345.06747 0 1006700 -345.06747 -345.06747 0.076057079 0.31482569 0.053986212 -0.14064066 -345.06747 0 1006800 -345.06747 -345.06747 -0.14762273 0.19173844 -0.26642725 -0.36817938 -345.06747 0 1006900 -345.06747 -345.06747 0.015755438 0.0034654838 0.019696718 0.024104111 -345.06747 0 1006941 -345.06747 -345.06747 -0.00081325528 -0.00082645508 0.0014936706 -0.0031069814 -345.06747 0 Loop time of 11.8218 on 1 procs for 540 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -345.066800965 -345.067468062 -345.067468062 Force two-norm initial, final = 0.822044 5.82803e-06 Force max component initial, final = 0.567861 3.80981e-06 Final line search alpha, max atom move = 1 3.80981e-06 Iterations, force evaluations = 540 1080 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.421 | 10.421 | 10.421 | 0.0 | 88.15 Neigh | 0.70737 | 0.70737 | 0.70737 | 0.0 | 5.98 Comm | 0.23675 | 0.23675 | 0.23675 | 0.0 | 2.00 Output | 0.00017285 | 0.00017285 | 0.00017285 | 0.0 | 0.00 Modify | 0.001178 | 0.001178 | 0.001178 | 0.0 | 0.01 Other | | 0.4555 | | | 3.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5886 ave 5886 max 5886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 36054 ave 36054 max 36054 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 36054 Ave neighs/atom = 310.81 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 : 1006941 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1006941 -345.06914 -345.06914 12.57521 -467.77503 496.60109 8.8995689 -345.06914 0 1007000 -345.06939 -345.06939 1.1051411 -0.54491509 0.88571558 2.9746227 -345.06939 0 1007100 -345.0694 -345.0694 -0.8550034 -1.0515969 -0.83788495 -0.67552835 -345.0694 0 1007200 -345.0694 -345.0694 -0.11224579 -0.20614418 -0.25852466 0.12793147 -345.0694 0 1007300 -345.0694 -345.0694 1.1905202 1.0462295 1.1622378 1.3630931 -345.0694 0 1007400 -345.0694 -345.0694 0.00084707254 -0.013670102 -0.14169465 0.15790596 -345.0694 0 1007500 -345.0694 -345.0694 -0.00061132043 0.037671988 -0.065342829 0.02583688 -345.0694 0 1007600 -345.0694 -345.0694 -0.038690887 0.051161029 -0.098478995 -0.068754696 -345.0694 0 1007700 -345.0694 -345.0694 0.11155667 0.11088013 0.10636843 0.11742144 -345.0694 0 1007800 -345.0694 -345.0694 0.00017836513 0.0018272091 -0.00062166235 -0.0006704514 -345.0694 0 1007810 -345.0694 -345.0694 5.5534437e-06 -0.00024710778 -0.00023432543 0.00049809354 -345.0694 0 Loop time of 18.2229 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 = -345.069139853 -345.069396763 -345.069396763 Force two-norm initial, final = 0.836917 8.48311e-07 Force max component initial, final = 0.608857 6.10692e-07 Final line search alpha, max atom move = 1 6.10692e-07 Iterations, force evaluations = 869 1738 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.438 | 16.438 | 16.438 | 0.0 | 90.21 Neigh | 0.29071 | 0.29071 | 0.29071 | 0.0 | 1.60 Comm | 0.33336 | 0.33336 | 0.33336 | 0.0 | 1.83 Output | 0.020629 | 0.020629 | 0.020629 | 0.0 | 0.11 Modify | 0.022228 | 0.022228 | 0.022228 | 0.0 | 0.12 Other | | 1.118 | | | 6.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5886 ave 5886 max 5886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 36054 ave 36054 max 36054 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 36054 Ave neighs/atom = 310.81 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 : 1007810 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1007810 -345.04157 -345.04157 53.485189 -506.3787 479.64365 187.19062 -345.04157 0 1007900 -345.04203 -345.04203 -4.4234288 -6.2099194 -5.3588056 -1.7015615 -345.04203 0 1008000 -345.04203 -345.04203 -1.0213732 -1.1945515 -1.159704 -0.70986402 -345.04203 0 1008100 -345.04203 -345.04203 -0.22167647 -0.80248093 -0.27278793 0.41023944 -345.04203 0 1008200 -345.04203 -345.04203 0.00050031348 -0.0045797476 -0.020895869 0.026976557 -345.04203 0 1008300 -345.04203 -345.04203 1.6226612e-05 -0.00017017995 -7.143348e-05 0.00029029327 -345.04203 0 1008400 -345.04203 -345.04203 1.5704519e-05 1.5189318e-05 1.4316962e-05 1.7607277e-05 -345.04203 0 1008420 -345.04203 -345.04203 8.8640583e-06 4.4654623e-06 1.0954946e-05 1.1171766e-05 -345.04203 0 Loop time of 12.9126 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 = -345.041569584 -345.042031506 -345.042031506 Force two-norm initial, final = 0.888252 2.00137e-08 Force max component initial, final = 0.620852 1.36967e-08 Final line search alpha, max atom move = 1 1.36967e-08 Iterations, force evaluations = 610 1220 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.518 | 11.518 | 11.518 | 0.0 | 89.20 Neigh | 0.52742 | 0.52742 | 0.52742 | 0.0 | 4.08 Comm | 0.27796 | 0.27796 | 0.27796 | 0.0 | 2.15 Output | 0.00022101 | 0.00022101 | 0.00022101 | 0.0 | 0.00 Modify | 0.062532 | 0.062532 | 0.062532 | 0.0 | 0.48 Other | | 0.5267 | | | 4.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5886 ave 5886 max 5886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 36054 ave 36054 max 36054 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 36054 Ave neighs/atom = 310.81 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 : 1008420 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1008420 -344.99402 -344.99402 84.597204 -514.64424 441.55987 326.87598 -344.99402 0 1008500 -344.99489 -344.99489 -19.38935 -3.4026336 -34.885195 -19.880221 -344.99489 0 1008600 -344.9949 -344.9949 -2.6073407 -3.4994271 -2.5661083 -1.7564866 -344.9949 0 1008700 -344.9949 -344.9949 0.45743992 0.26066773 0.15752651 0.95412553 -344.9949 0 1008800 -344.9949 -344.9949 -0.049946461 -0.043682229 -0.092685855 -0.0134713 -344.9949 0 1008900 -344.9949 -344.9949 0.0017847372 -0.0028589564 0.0028409051 0.005372263 -344.9949 0 1009000 -344.9949 -344.9949 -0.00053911281 -0.00087025904 -0.00048574551 -0.00026133388 -344.9949 0 1009100 -344.9949 -344.9949 -4.7185789e-05 -6.7862236e-05 7.5454131e-05 -0.00014914926 -344.9949 0 1009200 -344.9949 -344.9949 2.3385233e-08 3.0014905e-09 4.0011382e-08 2.7142825e-08 -344.9949 0 1009300 -344.9949 -344.9949 3.34461e-09 -1.3208523e-08 3.2047682e-08 -8.8053285e-09 -344.9949 0 1009333 -344.9949 -344.9949 -4.0249696e-10 -4.9694467e-09 -2.2999894e-09 6.0619452e-09 -344.9949 0 Loop time of 19.2183 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 = -344.994022989 -344.994901575 -344.994901575 Force two-norm initial, final = 0.930479 1.29599e-11 Force max component initial, final = 0.631018 7.43217e-12 Final line search alpha, max atom move = 1 7.43217e-12 Iterations, force evaluations = 913 1826 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.293 | 17.293 | 17.293 | 0.0 | 89.98 Neigh | 0.47159 | 0.47159 | 0.47159 | 0.0 | 2.45 Comm | 0.31413 | 0.31413 | 0.31413 | 0.0 | 1.63 Output | 0.00036812 | 0.00036812 | 0.00036812 | 0.0 | 0.00 Modify | 0.038561 | 0.038561 | 0.038561 | 0.0 | 0.20 Other | | 1.101 | | | 5.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5886 ave 5886 max 5886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 36054 ave 36054 max 36054 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 36054 Ave neighs/atom = 310.81 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 : 1009333 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1009333 -344.93694 -344.93694 95.381169 -482.59106 389.09014 379.64443 -344.93694 0 1009400 -344.93801 -344.93801 4.8215063 0.20658637 6.1926893 8.0652432 -344.93801 0 1009500 -344.93804 -344.93804 1.3205371 0.8396455 1.1622465 1.9597193 -344.93804 0 1009600 -344.93804 -344.93804 -1.1199263 -1.4922276 0.71615531 -2.5837068 -344.93804 0 1009700 -344.93804 -344.93804 0.065616093 -0.040878801 0.17025883 0.067468247 -344.93804 0 1009800 -344.93804 -344.93804 0.052274076 -0.10775852 -0.029083307 0.29366405 -344.93804 0 1009866 -344.93804 -344.93804 -0.0020639969 0.035467089 -0.019676187 -0.021982893 -344.93804 0 Loop time of 11.5236 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 = -344.93693726 -344.938044339 -344.938044339 Force two-norm initial, final = 0.902341 6.25492e-05 Force max component initial, final = 0.591767 4.35096e-05 Final line search alpha, max atom move = 1 4.35096e-05 Iterations, force evaluations = 533 1066 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.232 | 10.232 | 10.232 | 0.0 | 88.79 Neigh | 0.44464 | 0.44464 | 0.44464 | 0.0 | 3.86 Comm | 0.17747 | 0.17747 | 0.17747 | 0.0 | 1.54 Output | 0.00018716 | 0.00018716 | 0.00018716 | 0.0 | 0.00 Modify | 0.0011027 | 0.0011027 | 0.0011027 | 0.0 | 0.01 Other | | 0.6682 | | | 5.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5896 ave 5896 max 5896 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 36018 ave 36018 max 36018 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 36018 Ave neighs/atom = 310.5 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 : 1009866 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1009866 -344.8796 -344.8796 97.078271 -420.01179 327.25781 383.98879 -344.8796 0 1009900 -344.88063 -344.88063 -28.489322 -20.655085 -28.594882 -36.217998 -344.88063 0 1010000 -344.88069 -344.88069 -1.2463832 -2.0846185 -2.8185219 1.1639908 -344.88069 0 1010100 -344.88069 -344.88069 0.19607284 0.41646461 0.41042055 -0.23866663 -344.88069 0 1010200 -344.88069 -344.88069 0.17942183 0.34882506 0.32486692 -0.13542649 -344.88069 0 1010300 -344.88069 -344.88069 0.025295906 0.16273495 0.086521296 -0.17336853 -344.88069 0 1010400 -344.88069 -344.88069 0.00058002543 0.0068300021 -0.0031523667 -0.0019375591 -344.88069 0 1010500 -344.88069 -344.88069 2.1176375e-05 3.9621019e-06 -0.00026000735 0.00031957438 -344.88069 0 1010600 -344.88069 -344.88069 -1.4793889e-08 -6.6135426e-05 6.5185837e-05 9.0520718e-07 -344.88069 0 1010700 -344.88069 -344.88069 -4.3875569e-08 1.0864556e-09 -1.2373132e-07 -8.9818415e-09 -344.88069 0 1010788 -344.88069 -344.88069 3.4316421e-10 1.4829224e-09 -1.6075288e-09 1.154099e-09 -344.88069 0 Loop time of 19.5666 on 1 procs for 922 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -344.879595715 -344.88068965 -344.88068965 Force two-norm initial, final = 0.817324 3.60594e-12 Force max component initial, final = 0.515078 1.97101e-12 Final line search alpha, max atom move = 1 1.97101e-12 Iterations, force evaluations = 922 1844 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.864 | 17.864 | 17.864 | 0.0 | 91.30 Neigh | 0.35587 | 0.35587 | 0.35587 | 0.0 | 1.82 Comm | 0.31426 | 0.31426 | 0.31426 | 0.0 | 1.61 Output | 0.00035596 | 0.00035596 | 0.00035596 | 0.0 | 0.00 Modify | 0.0022023 | 0.0022023 | 0.0022023 | 0.0 | 0.01 Other | | 1.03 | | | 5.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5889 ave 5889 max 5889 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35934 ave 35934 max 35934 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35934 Ave neighs/atom = 309.776 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 : 1010788 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1010788 -344.82961 -344.82961 76.78677 -358.55589 253.01682 335.89938 -344.82961 0 1010800 -344.83025 -344.83025 -17.829837 -19.549672 -56.450138 22.510299 -344.83025 0 1010900 -344.83039 -344.83039 -1.5656955 -23.221967 3.1863626 15.338518 -344.83039 0 1011000 -344.8304 -344.8304 0.62281466 -1.0780181 -0.088729207 3.0351913 -344.8304 0 1011100 -344.8304 -344.8304 0.63561058 -0.025515472 -0.22197061 2.1543178 -344.8304 0 1011200 -344.8304 -344.8304 0.14775567 0.16212676 0.35411714 -0.072976877 -344.8304 0 1011300 -344.8304 -344.8304 -0.028767598 -0.097238481 0.16190747 -0.15097179 -344.8304 0 1011400 -344.8304 -344.8304 -0.05434118 -0.068441952 -0.054678348 -0.03990324 -344.8304 0 1011500 -344.8304 -344.8304 0.0005310319 0.00077276565 -0.0033155462 0.0041358762 -344.8304 0 1011600 -344.8304 -344.8304 6.2474606e-07 4.1376753e-07 6.8294558e-07 7.7752507e-07 -344.8304 0 1011700 -344.8304 -344.8304 1.5684006e-09 -1.1006136e-12 4.1562714e-09 5.5003113e-10 -344.8304 0 1011734 -344.8304 -344.8304 -3.4655019e-09 -2.0991932e-08 1.0972542e-08 -3.7711602e-10 -344.8304 0 Loop time of 20.8458 on 1 procs for 946 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -344.829607153 -344.830402218 -344.830402218 Force two-norm initial, final = 0.688812 2.95916e-11 Force max component initial, final = 0.439729 2.57521e-11 Final line search alpha, max atom move = 1 2.57521e-11 Iterations, force evaluations = 946 1892 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.301 | 18.301 | 18.301 | 0.0 | 87.79 Neigh | 1.1197 | 1.1197 | 1.1197 | 0.0 | 5.37 Comm | 0.423 | 0.423 | 0.423 | 0.0 | 2.03 Output | 0.00045419 | 0.00045419 | 0.00045419 | 0.0 | 0.00 Modify | 0.022557 | 0.022557 | 0.022557 | 0.0 | 0.11 Other | | 0.9795 | | | 4.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5889 ave 5889 max 5889 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35906 ave 35906 max 35906 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35906 Ave neighs/atom = 309.534 Neighbor list builds = 161 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 : 1011734 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1011734 -344.79213 -344.79213 64.324115 -240.6009 178.80478 254.76846 -344.79213 0 1011800 -344.79257 -344.79257 4.0450656 2.3167628 5.9490073 3.8694266 -344.79257 0 1011900 -344.79258 -344.79258 -1.9701145 -0.49967379 -2.8737206 -2.5369492 -344.79258 0 1012000 -344.79258 -344.79258 0.62273888 1.1087557 0.58017523 0.17928567 -344.79258 0 1012100 -344.79258 -344.79258 0.038833409 0.07236493 0.13259742 -0.08846212 -344.79258 0 1012200 -344.79258 -344.79258 -0.00044121236 0.021558366 -0.036128163 0.01324616 -344.79258 0 1012300 -344.79258 -344.79258 0.00099557854 0.00062992826 0.0013839588 0.00097284852 -344.79258 0 1012387 -344.79258 -344.79258 -5.1306981e-05 -5.6568965e-05 -5.9219957e-05 -3.8132021e-05 -344.79258 0 Loop time of 13.9312 on 1 procs for 653 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -344.792133388 -344.792582948 -344.792582948 Force two-norm initial, final = 0.491437 1.14667e-07 Force max component initial, final = 0.31247 7.26301e-08 Final line search alpha, max atom move = 1 7.26301e-08 Iterations, force evaluations = 653 1306 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.616 | 12.616 | 12.616 | 0.0 | 90.56 Neigh | 0.33507 | 0.33507 | 0.33507 | 0.0 | 2.41 Comm | 0.36624 | 0.36624 | 0.36624 | 0.0 | 2.63 Output | 0.00024867 | 0.00024867 | 0.00024867 | 0.0 | 0.00 Modify | 0.001488 | 0.001488 | 0.001488 | 0.0 | 0.01 Other | | 0.612 | | | 4.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5889 ave 5889 max 5889 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35886 ave 35886 max 35886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35886 Ave neighs/atom = 309.362 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 : 1012387 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1012387 -344.77053 -344.77053 37.445636 -134.06435 99.008323 147.39294 -344.77053 0 1012400 -344.77066 -344.77066 -3.4108407 -4.1735088 -0.64644617 -5.4125672 -344.77066 0 1012500 -344.77069 -344.77069 3.3043713 3.5476907 0.73818742 5.6272356 -344.77069 0 1012600 -344.77069 -344.77069 0.99534345 0.67055199 -0.61142052 2.9268989 -344.77069 0 1012700 -344.77069 -344.77069 -0.16195622 0.073999532 -0.026125593 -0.53374261 -344.77069 0 1012800 -344.77069 -344.77069 -0.017385119 -0.097516612 -0.037525397 0.082886654 -344.77069 0 1012900 -344.77069 -344.77069 -0.00063944222 -8.1186734e-07 -0.0014271351 -0.00049037971 -344.77069 0 1012942 -344.77069 -344.77069 -8.3536486e-05 -9.3514756e-05 -0.00011942945 -3.7665251e-05 -344.77069 0 Loop time of 11.748 on 1 procs for 555 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -344.770533298 -344.770687687 -344.770687687 Force two-norm initial, final = 0.278339 2.02665e-07 Force max component initial, final = 0.180787 1.46486e-07 Final line search alpha, max atom move = 1 1.46486e-07 Iterations, force evaluations = 555 1110 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.576 | 10.576 | 10.576 | 0.0 | 90.02 Neigh | 0.24223 | 0.24223 | 0.24223 | 0.0 | 2.06 Comm | 0.27274 | 0.27274 | 0.27274 | 0.0 | 2.32 Output | 0.00026083 | 0.00026083 | 0.00026083 | 0.0 | 0.00 Modify | 0.0013382 | 0.0013382 | 0.0013382 | 0.0 | 0.01 Other | | 0.6555 | | | 5.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5889 ave 5889 max 5889 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35866 ave 35866 max 35866 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35866 Ave neighs/atom = 309.19 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 : 1012942 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1012942 -344.7666 -344.7666 7.3980679 -23.778331 18.352087 27.620447 -344.7666 0 1013000 -344.76662 -344.76662 0.85455988 -1.1005121 3.6582883 0.0059033724 -344.76662 0 1013100 -344.76662 -344.76662 -0.3855975 -0.50727732 -0.61279673 -0.03671846 -344.76662 0 1013200 -344.76662 -344.76662 0.027260557 -0.023744387 0.14310647 -0.037580415 -344.76662 0 1013300 -344.76662 -344.76662 -0.082317827 -0.10822632 -0.073632076 -0.065095084 -344.76662 0 1013400 -344.76662 -344.76662 0.010220089 -0.015000784 -0.12649273 0.17215378 -344.76662 0 1013500 -344.76662 -344.76662 0.0039864184 0.056899941 -0.034731855 -0.010208831 -344.76662 0 1013600 -344.76662 -344.76662 -0.0018358225 0.0066009814 -0.012429093 0.00032064424 -344.76662 0 1013700 -344.76662 -344.76662 0.00030451996 0.0050477905 -0.0054902582 0.0013560276 -344.76662 0 1013712 -344.76662 -344.76662 0.00033655896 -0.00027054075 -7.0805488e-05 0.0013510231 -344.76662 0 Loop time of 15.9768 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 = -344.766603344 -344.766616139 -344.766616139 Force two-norm initial, final = 0.0525521 1.93304e-06 Force max component initial, final = 0.0338796 1.65717e-06 Final line search alpha, max atom move = 1 1.65717e-06 Iterations, force evaluations = 770 1540 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.973 | 14.973 | 14.973 | 0.0 | 93.71 Neigh | 0.045969 | 0.045969 | 0.045969 | 0.0 | 0.29 Comm | 0.23133 | 0.23133 | 0.23133 | 0.0 | 1.45 Output | 0.0003686 | 0.0003686 | 0.0003686 | 0.0 | 0.00 Modify | 0.001724 | 0.001724 | 0.001724 | 0.0 | 0.01 Other | | 0.7248 | | | 4.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5881 ave 5881 max 5881 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35826 ave 35826 max 35826 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35826 Ave neighs/atom = 308.845 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 : 1013712 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1013712 -344.78084 -344.78084 -32.140677 81.080748 -60.526463 -116.97632 -344.78084 0 1013800 -344.78092 -344.78092 -1.7531395 -2.1640076 1.6937505 -4.7891615 -344.78092 0 1013900 -344.78092 -344.78092 -0.91879004 -2.0877145 -1.7178953 1.0492397 -344.78092 0 1014000 -344.78092 -344.78092 -0.1151273 -0.32696569 -0.2534465 0.23503031 -344.78092 0 1014100 -344.78092 -344.78092 -0.071974824 -0.088403208 -0.098162489 -0.029358774 -344.78092 0 1014200 -344.78092 -344.78092 0.11761519 0.11559592 0.14510788 0.09214176 -344.78092 0 1014300 -344.78092 -344.78092 -0.0090453437 -0.0035837457 0.006167343 -0.029719628 -344.78092 0 1014400 -344.78092 -344.78092 0.0027257098 -0.031916139 0.0017928755 0.038300392 -344.78092 0 1014500 -344.78092 -344.78092 2.0859067e-05 6.5180027e-05 -1.9735662e-05 1.7132836e-05 -344.78092 0 1014539 -344.78092 -344.78092 -3.2563954e-05 -2.9996526e-05 -2.4486019e-05 -4.3209317e-05 -344.78092 0 Loop time of 17.3879 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 = -344.780841302 -344.78092334 -344.78092334 Force two-norm initial, final = 0.193296 1.36883e-07 Force max component initial, final = 0.143486 5.30026e-08 Final line search alpha, max atom move = 1 5.30026e-08 Iterations, force evaluations = 827 1654 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.76 | 15.76 | 15.76 | 0.0 | 90.64 Neigh | 0.33736 | 0.33736 | 0.33736 | 0.0 | 1.94 Comm | 0.36732 | 0.36732 | 0.36732 | 0.0 | 2.11 Output | 0.00031376 | 0.00031376 | 0.00031376 | 0.0 | 0.00 Modify | 0.0017703 | 0.0017703 | 0.0017703 | 0.0 | 0.01 Other | | 0.9215 | | | 5.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5881 ave 5881 max 5881 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35842 ave 35842 max 35842 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35842 Ave neighs/atom = 308.983 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 : 1014539 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1014539 -344.81213 -344.81213 -54.393006 191.41804 -137.59849 -216.99857 -344.81213 0 1014600 -344.81243 -344.81243 -7.7639344 1.1766648 -25.83664 1.368172 -344.81243 0 1014700 -344.81244 -344.81244 -0.59305113 -0.80322132 -0.71074229 -0.26518979 -344.81244 0 1014800 -344.81244 -344.81244 -0.22797862 -0.08122785 -0.31136081 -0.2913472 -344.81244 0 1014900 -344.81244 -344.81244 0.19399822 0.19052789 0.39061929 0.0008474679 -344.81244 0 1015000 -344.81244 -344.81244 0.0038792984 0.0012348333 0.0097131119 0.0006899499 -344.81244 0 1015100 -344.81244 -344.81244 3.7908302e-05 3.5569586e-05 4.3543145e-05 3.4612176e-05 -344.81244 0 1015200 -344.81244 -344.81244 -3.4560355e-09 6.2722231e-08 3.9832615e-09 -7.7073599e-08 -344.81244 0 1015294 -344.81244 -344.81244 2.2664837e-09 -5.46633e-09 4.0194646e-09 8.2463166e-09 -344.81244 0 Loop time of 15.9482 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 = -344.812131026 -344.81243843 -344.81243843 Force two-norm initial, final = 0.400201 2.67137e-11 Force max component initial, final = 0.266166 1.01152e-11 Final line search alpha, max atom move = 1 1.01152e-11 Iterations, force evaluations = 755 1510 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.455 | 14.455 | 14.455 | 0.0 | 90.64 Neigh | 0.2639 | 0.2639 | 0.2639 | 0.0 | 1.65 Comm | 0.36321 | 0.36321 | 0.36321 | 0.0 | 2.28 Output | 0.00029159 | 0.00029159 | 0.00029159 | 0.0 | 0.00 Modify | 0.0016718 | 0.0016718 | 0.0016718 | 0.0 | 0.01 Other | | 0.864 | | | 5.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5880 ave 5880 max 5880 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35862 ave 35862 max 35862 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35862 Ave neighs/atom = 309.155 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 : 1015294 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1015294 -344.85792 -344.85792 -70.004321 303.21229 -207.07663 -306.14861 -344.85792 0 1015300 -344.85835 -344.85835 -90.572904 -48.462575 -91.728096 -131.52804 -344.85835 0 1015400 -344.85855 -344.85855 1.7699672 2.0686619 5.5883121 -2.3470725 -344.85855 0 1015500 -344.85856 -344.85856 0.69362757 1.4067345 2.7084869 -2.0343387 -344.85856 0 1015600 -344.85856 -344.85856 -0.82858639 -0.38009458 -0.56724112 -1.5384235 -344.85856 0 1015700 -344.85856 -344.85856 0.13912045 0.16423356 0.12525999 0.12786778 -344.85856 0 1015800 -344.85856 -344.85856 0.051987233 0.33207863 0.15332527 -0.32944219 -344.85856 0 1015900 -344.85856 -344.85856 -0.014131552 -0.026533022 -0.028602885 0.012741251 -344.85856 0 Loop time of 13.3411 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 = -344.857920231 -344.858559629 -344.858559629 Force two-norm initial, final = 0.596252 5.15389e-05 Force max component initial, final = 0.375495 3.50834e-05 Final line search alpha, max atom move = 1 3.50834e-05 Iterations, force evaluations = 606 1212 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.612 | 11.612 | 11.612 | 0.0 | 87.04 Neigh | 0.73067 | 0.73067 | 0.73067 | 0.0 | 5.48 Comm | 0.35611 | 0.35611 | 0.35611 | 0.0 | 2.67 Output | 0.00021625 | 0.00021625 | 0.00021625 | 0.0 | 0.00 Modify | 0.0012944 | 0.0012944 | 0.0012944 | 0.0 | 0.01 Other | | 0.6411 | | | 4.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5879 ave 5879 max 5879 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35854 ave 35854 max 35854 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35854 Ave neighs/atom = 309.086 Neighbor list builds = 110 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 : 1015900 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1015900 -344.91374 -344.91374 -79.845033 402.57051 -287.23485 -354.87076 -344.91374 0 1016000 -344.91467 -344.91467 -19.191673 -15.856651 -13.370028 -28.348339 -344.91467 0 1016100 -344.91468 -344.91468 -3.4861733 -6.3354742 -2.9165229 -1.2065227 -344.91468 0 1016200 -344.91468 -344.91468 0.82693049 0.48425766 0.69802584 1.298508 -344.91468 0 1016300 -344.91468 -344.91468 -0.22335799 -0.24283873 -0.24112041 -0.18611482 -344.91468 0 1016400 -344.91468 -344.91468 -0.18816849 -0.36322977 -0.34351517 0.14223945 -344.91468 0 1016500 -344.91468 -344.91468 -0.20751962 -0.36615534 -0.34823319 0.091829658 -344.91468 0 1016600 -344.91468 -344.91468 -0.16611795 -0.2704552 -0.25885895 0.030960294 -344.91468 0 1016700 -344.91468 -344.91468 0.0062257319 0.002343581 -0.0057219601 0.022055575 -344.91468 0 1016763 -344.91468 -344.91468 -0.010099429 -0.03858953 -0.0054760027 0.013767247 -344.91468 0 Loop time of 18.8043 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 = linesearch alpha is zero Energy initial, next-to-last, final = -344.913741395 -344.91467773 -344.91467773 Force two-norm initial, final = 0.757772 5.10735e-05 Force max component initial, final = 0.493722 4.7309e-05 Final line search alpha, max atom move = 0.5 2.36545e-05 Iterations, force evaluations = 863 1726 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.42 | 16.42 | 16.42 | 0.0 | 87.32 Neigh | 0.96823 | 0.96823 | 0.96823 | 0.0 | 5.15 Comm | 0.49657 | 0.49657 | 0.49657 | 0.0 | 2.64 Output | 0.00030804 | 0.00030804 | 0.00030804 | 0.0 | 0.00 Modify | 0.0019059 | 0.0019059 | 0.0019059 | 0.0 | 0.01 Other | | 0.9173 | | | 4.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5878 ave 5878 max 5878 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35870 ave 35870 max 35870 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35870 Ave neighs/atom = 309.224 Neighbor list builds = 140 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 : 1016763 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1016763 -344.97304 -344.97304 -89.095428 460.1767 -352.53631 -374.92667 -344.97304 0 1016800 -344.97407 -344.97407 -2.4877014 10.906495 24.856861 -43.22646 -344.97407 0 1016900 -344.97413 -344.97413 5.1961676 -3.5983575 0.94969264 18.237168 -344.97413 0 1017000 -344.97414 -344.97414 -3.8834479 -3.9658592 -2.9020876 -4.7823969 -344.97414 0 1017100 -344.97414 -344.97414 -0.06168758 0.0024704735 0.097105932 -0.28463915 -344.97414 0 1017200 -344.97414 -344.97414 -0.042042527 -0.077855704 0.045926487 -0.094198362 -344.97414 0 1017298 -344.97414 -344.97414 0.0063796627 0.0010719731 0.0027421936 0.015324821 -344.97414 0 Loop time of 12.4189 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 = -344.973042989 -344.974136804 -344.974136804 Force two-norm initial, final = 0.857822 1.93328e-05 Force max component initial, final = 0.564355 1.87961e-05 Final line search alpha, max atom move = 1 1.87961e-05 Iterations, force evaluations = 535 1070 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.172 | 10.172 | 10.172 | 0.0 | 81.91 Neigh | 1.3368 | 1.3368 | 1.3368 | 0.0 | 10.76 Comm | 0.2163 | 0.2163 | 0.2163 | 0.0 | 1.74 Output | 0.00020885 | 0.00020885 | 0.00020885 | 0.0 | 0.00 Modify | 0.0012136 | 0.0012136 | 0.0012136 | 0.0 | 0.01 Other | | 0.6923 | | | 5.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5886 ave 5886 max 5886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35874 ave 35874 max 35874 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35874 Ave neighs/atom = 309.259 Neighbor list builds = 194 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 : 1017298 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1017298 -345.02734 -345.02734 -88.569704 488.61586 -407.05601 -347.26896 -345.02734 0 1017300 -345.02758 -345.02758 -51.188769 -80.607219 -47.123238 -25.835851 -345.02758 0 1017400 -345.02832 -345.02832 -5.6209449 -3.5083272 -19.928146 6.5736385 -345.02832 0 1017500 -345.02833 -345.02833 0.77415064 1.441979 0.62880169 0.25167124 -345.02833 0 1017600 -345.02833 -345.02833 -0.18326835 -0.4047163 0.11205864 -0.2571474 -345.02833 0 1017700 -345.02833 -345.02833 -0.11349702 -0.087281048 -0.29846743 0.045257432 -345.02833 0 1017800 -345.02833 -345.02833 -0.14727206 -0.072580269 -0.43845674 0.069220819 -345.02833 0 1017900 -345.02833 -345.02833 -0.01785178 -0.032586552 -0.018444858 -0.0025239315 -345.02833 0 1018000 -345.02833 -345.02833 -0.012710641 -0.007878215 -0.02072406 -0.0095296492 -345.02833 0 1018100 -345.02833 -345.02833 -3.2308744e-05 -1.9199447e-05 -1.7568711e-05 -6.0158074e-05 -345.02833 0 1018164 -345.02833 -345.02833 -1.2226038e-06 9.1550765e-06 -1.4797935e-05 1.9750474e-06 -345.02833 0 Loop time of 18.505 on 1 procs for 866 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -345.027340434 -345.028326198 -345.028326198 Force two-norm initial, final = 0.897515 2.16466e-08 Force max component initial, final = 0.599183 1.81499e-08 Final line search alpha, max atom move = 1 1.81499e-08 Iterations, force evaluations = 866 1732 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.587 | 16.587 | 16.587 | 0.0 | 89.63 Neigh | 0.61213 | 0.61213 | 0.61213 | 0.0 | 3.31 Comm | 0.42699 | 0.42699 | 0.42699 | 0.0 | 2.31 Output | 0.00037503 | 0.00037503 | 0.00037503 | 0.0 | 0.00 Modify | 0.0019901 | 0.0019901 | 0.0019901 | 0.0 | 0.01 Other | | 0.8767 | | | 4.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5878 ave 5878 max 5878 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35878 ave 35878 max 35878 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35878 Ave neighs/atom = 309.293 Neighbor list builds = 88 Dangerous builds = 51 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1018164 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1018164 -345.06634 -345.06634 -64.919892 505.06771 -451.56493 -248.26246 -345.06634 0 1018200 -345.06693 -345.06693 4.5314254 -7.442869 18.473322 2.5638227 -345.06693 0 1018300 -345.06697 -345.06697 0.89570947 2.1620822 1.5254138 -1.0003676 -345.06697 0 1018400 -345.06697 -345.06697 0.84532159 1.1835232 1.3515032 0.00093838719 -345.06697 0 1018500 -345.06697 -345.06697 0.1591132 0.13314171 0.17381815 0.17037974 -345.06697 0 1018600 -345.06697 -345.06697 0.046822739 0.24211214 0.1423702 -0.24401412 -345.06697 0 1018700 -345.06697 -345.06697 0.0088058066 -0.010254776 0.036906819 -0.00023462256 -345.06697 0 1018800 -345.06697 -345.06697 0.002774256 0.0042338343 0.0028681689 0.0012207646 -345.06697 0 1018900 -345.06697 -345.06697 -4.6635325e-06 -9.1350752e-05 0.00010285246 -2.5492306e-05 -345.06697 0 1018971 -345.06697 -345.06697 2.9028164e-09 -5.3425416e-09 2.0443308e-08 -6.3923169e-09 -345.06697 0 Loop time of 17.0426 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 = -345.066336914 -345.06696967 -345.06696967 Force two-norm initial, final = 0.889495 3.34334e-11 Force max component initial, final = 0.619303 2.50736e-11 Final line search alpha, max atom move = 1 2.50736e-11 Iterations, force evaluations = 807 1614 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.45 | 15.45 | 15.45 | 0.0 | 90.65 Neigh | 0.32375 | 0.32375 | 0.32375 | 0.0 | 1.90 Comm | 0.28699 | 0.28699 | 0.28699 | 0.0 | 1.68 Output | 0.00037313 | 0.00037313 | 0.00037313 | 0.0 | 0.00 Modify | 0.0019927 | 0.0019927 | 0.0019927 | 0.0 | 0.01 Other | | 0.9797 | | | 5.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5878 ave 5878 max 5878 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35878 ave 35878 max 35878 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35878 Ave neighs/atom = 309.293 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 : 1018971 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1018971 -345.07938 -345.07938 -22.550821 492.46618 -478.78362 -81.335027 -345.07938 0 1019000 -345.07965 -345.07965 -19.864227 -27.808375 -14.826607 -16.957698 -345.07965 0 1019100 -345.07966 -345.07966 -1.5748613 -5.0128654 -2.1597846 2.448066 -345.07966 0 1019200 -345.07966 -345.07966 0.22599576 4.1255179 -3.0878575 -0.35967313 -345.07966 0 1019300 -345.07966 -345.07966 0.032849318 -0.66106886 0.27750754 0.48210927 -345.07966 0 1019400 -345.07966 -345.07966 0.042008725 0.13776049 0.055605032 -0.067339348 -345.07966 0 1019500 -345.07966 -345.07966 0.064450979 0.059706598 0.1031275 0.030518835 -345.07966 0 1019600 -345.07966 -345.07966 0.036267874 0.011666466 0.0086194631 0.088517692 -345.07966 0 1019700 -345.07966 -345.07966 0.023585991 -0.0021803402 0.036648891 0.036289422 -345.07966 0 1019800 -345.07966 -345.07966 0.010225878 0.018286075 -0.015513087 0.027904647 -345.07966 0 1019900 -345.07966 -345.07966 -0.00034606529 -0.00012723764 -0.00039510233 -0.0005158559 -345.07966 0 1020000 -345.07966 -345.07966 7.5967688e-06 -1.7519446e-05 1.2185486e-05 2.8124266e-05 -345.07966 0 1020062 -345.07966 -345.07966 -4.2010269e-06 -4.5558454e-06 -4.748649e-06 -3.2985864e-06 -345.07966 0 Loop time of 22.7837 on 1 procs for 1091 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -345.079378751 -345.079661837 -345.079661837 Force two-norm initial, final = 0.848814 9.68515e-09 Force max component initial, final = 0.603813 5.82423e-09 Final line search alpha, max atom move = 1 5.82423e-09 Iterations, force evaluations = 1091 2182 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.039 | 21.039 | 21.039 | 0.0 | 92.34 Neigh | 0.20038 | 0.20038 | 0.20038 | 0.0 | 0.88 Comm | 0.39253 | 0.39253 | 0.39253 | 0.0 | 1.72 Output | 0.00044274 | 0.00044274 | 0.00044274 | 0.0 | 0.00 Modify | 0.0025806 | 0.0025806 | 0.0025806 | 0.0 | 0.01 Other | | 1.149 | | | 5.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5878 ave 5878 max 5878 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35878 ave 35878 max 35878 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35878 Ave neighs/atom = 309.293 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 : 1020062 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1020062 -345.05697 -345.05697 36.866084 438.30242 -476.16532 148.46115 -345.05697 0 1020100 -345.05732 -345.05732 -14.773101 -14.122322 -15.352729 -14.844252 -345.05732 0 1020200 -345.05734 -345.05734 -0.34743527 -2.0066783 1.0800235 -0.11565103 -345.05734 0 1020300 -345.05734 -345.05734 -1.0448547 -0.11938349 -1.3852628 -1.6299177 -345.05734 0 1020400 -345.05734 -345.05734 0.00072014439 0.0091332051 0.11576907 -0.12274184 -345.05734 0 1020500 -345.05734 -345.05734 -0.012886057 0.0039204833 -0.029123614 -0.013455041 -345.05734 0 1020600 -345.05734 -345.05734 -0.0003131242 -7.7035424e-05 -0.00025020344 -0.00061213373 -345.05734 0 1020605 -345.05734 -345.05734 7.6738536e-05 6.8954488e-05 9.5827677e-05 6.5433442e-05 -345.05734 0 Loop time of 11.4347 on 1 procs for 543 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -345.056969482 -345.057338872 -345.057338872 Force two-norm initial, final = 0.816367 2.16802e-07 Force max component initial, final = 0.583813 1.17537e-07 Final line search alpha, max atom move = 1 1.17537e-07 Iterations, force evaluations = 543 1086 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.506 | 10.506 | 10.506 | 0.0 | 91.88 Neigh | 0.16885 | 0.16885 | 0.16885 | 0.0 | 1.48 Comm | 0.25191 | 0.25191 | 0.25191 | 0.0 | 2.20 Output | 0.00025916 | 0.00025916 | 0.00025916 | 0.0 | 0.00 Modify | 0.017504 | 0.017504 | 0.017504 | 0.0 | 0.15 Other | | 0.49 | | | 4.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5878 ave 5878 max 5878 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35878 ave 35878 max 35878 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35878 Ave neighs/atom = 309.293 Neighbor list builds = 30 Dangerous builds = 15 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1020605 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1020605 -344.9928 -344.9928 105.09916 343.35407 -451.27869 423.2221 -344.9928 0 1020700 -344.99414 -344.99414 0.46257931 1.5684579 -4.6236947 4.4429747 -344.99414 0 1020800 -344.99415 -344.99415 -0.69882235 0.11140645 -0.98159421 -1.2262793 -344.99415 0 1020900 -344.99415 -344.99415 0.48553289 0.37114679 0.89329547 0.19215642 -344.99415 0 1021000 -344.99415 -344.99415 0.24536073 0.48771748 0.60302222 -0.35465753 -344.99415 0 1021100 -344.99415 -344.99415 0.04745843 0.094437069 0.055836652 -0.0078984303 -344.99415 0 1021163 -344.99415 -344.99415 0.04756725 0.045915936 0.10429135 -0.0075055392 -344.99415 0 Loop time of 11.8485 on 1 procs for 558 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -344.992796714 -344.994147333 -344.994147333 Force two-norm initial, final = 0.881843 0.000169816 Force max component initial, final = 0.553319 0.000127927 Final line search alpha, max atom move = 1 0.000127927 Iterations, force evaluations = 558 1116 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.707 | 10.707 | 10.707 | 0.0 | 90.36 Neigh | 0.37541 | 0.37541 | 0.37541 | 0.0 | 3.17 Comm | 0.17731 | 0.17731 | 0.17731 | 0.0 | 1.50 Output | 0.00025988 | 0.00025988 | 0.00025988 | 0.0 | 0.00 Modify | 0.021809 | 0.021809 | 0.021809 | 0.0 | 0.18 Other | | 0.5668 | | | 4.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5878 ave 5878 max 5878 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35878 ave 35878 max 35878 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35878 Ave neighs/atom = 309.293 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 : 1021163 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1021163 -344.88614 -344.88614 172.01578 217.35923 -411.92415 710.61228 -344.88614 0 1021200 -344.88934 -344.88934 -23.096747 -0.49501518 -31.880841 -36.914385 -344.88934 0 1021300 -344.8895 -344.8895 5.6151661 -5.3031882 7.9446807 14.204006 -344.8895 0 1021400 -344.88951 -344.88951 2.7016256 2.8696419 -0.63615058 5.8713855 -344.88951 0 1021500 -344.88951 -344.88951 0.123613 -0.36974721 0.25735072 0.48323549 -344.88951 0 1021600 -344.88951 -344.88951 0.29126937 0.12505848 -0.32111624 1.0698659 -344.88951 0 1021700 -344.88951 -344.88951 -0.081457949 -0.35641457 -0.40219816 0.51423888 -344.88951 0 1021800 -344.88951 -344.88951 -0.063808339 -0.089597274 -0.07320207 -0.028625674 -344.88951 0 1021900 -344.88951 -344.88951 -0.0014696689 -0.0015312754 -0.0011564518 -0.0017212794 -344.88951 0 1021972 -344.88951 -344.88951 -4.1778678e-07 -1.7719172e-06 -1.4878193e-06 2.0063762e-06 -344.88951 0 Loop time of 17.362 on 1 procs for 809 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -344.886144121 -344.889511137 -344.889511137 Force two-norm initial, final = 1.07431 3.76196e-09 Force max component initial, final = 0.871379 2.4599e-09 Final line search alpha, max atom move = 1 2.4599e-09 Iterations, force evaluations = 809 1618 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.541 | 15.541 | 15.541 | 0.0 | 89.51 Neigh | 0.66613 | 0.66613 | 0.66613 | 0.0 | 3.84 Comm | 0.29403 | 0.29403 | 0.29403 | 0.0 | 1.69 Output | 0.00032258 | 0.00032258 | 0.00032258 | 0.0 | 0.00 Modify | 0.001838 | 0.001838 | 0.001838 | 0.0 | 0.01 Other | | 0.8585 | | | 4.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5880 ave 5880 max 5880 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35886 ave 35886 max 35886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35886 Ave neighs/atom = 309.362 Neighbor list builds = 94 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 : 1021972 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1021972 -344.74248 -344.74248 232.15583 77.138283 -359.57755 978.90676 -344.74248 0 1022000 -344.74796 -344.74796 10.774981 -0.82413582 25.686355 7.4627229 -344.74796 0 1022100 -344.7485 -344.7485 1.3770816 2.1787683 3.8168095 -1.864333 -344.7485 0 1022200 -344.7485 -344.7485 1.5589698 -1.2190535 2.684215 3.211748 -344.7485 0 1022300 -344.7485 -344.7485 0.037146074 0.16640694 -0.14834059 0.093371865 -344.7485 0 1022400 -344.7485 -344.7485 0.1555034 0.035338197 0.18597712 0.24519488 -344.7485 0 1022500 -344.7485 -344.7485 -0.029658715 0.0023950021 0.032951728 -0.12432287 -344.7485 0 1022600 -344.7485 -344.7485 -0.0038327631 -0.0026307553 -0.0037662387 -0.0051012953 -344.7485 0 1022700 -344.7485 -344.7485 -3.7875743e-06 5.6000775e-06 -7.1751862e-07 -1.6245282e-05 -344.7485 0 1022729 -344.7485 -344.7485 -2.9368322e-07 1.4667902e-05 2.9078912e-06 -1.8456843e-05 -344.7485 0 Loop time of 16.2887 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 = -344.742484673 -344.748504162 -344.748504162 Force two-norm initial, final = 1.33148 3.02459e-08 Force max component initial, final = 1.20058 2.26316e-08 Final line search alpha, max atom move = 1 2.26316e-08 Iterations, force evaluations = 757 1514 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.434 | 14.434 | 14.434 | 0.0 | 88.61 Neigh | 0.61304 | 0.61304 | 0.61304 | 0.0 | 3.76 Comm | 0.33206 | 0.33206 | 0.33206 | 0.0 | 2.04 Output | 0.00034094 | 0.00034094 | 0.00034094 | 0.0 | 0.00 Modify | 0.0017064 | 0.0017064 | 0.0017064 | 0.0 | 0.01 Other | | 0.9074 | | | 5.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5881 ave 5881 max 5881 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35882 ave 35882 max 35882 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35882 Ave neighs/atom = 309.328 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 : 1022729 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1022729 -344.57159 -344.57159 291.30015 -43.275412 -305.46553 1222.6414 -344.57159 0 1022800 -344.58026 -344.58026 -6.3238234 19.380392 -25.602141 -12.749722 -344.58026 0 1022900 -344.58039 -344.58039 -0.26434604 -4.6381501 0.97233626 2.8727757 -344.58039 0 1023000 -344.58039 -344.58039 -3.5078871 -3.4981216 -2.8238539 -4.2016859 -344.58039 0 1023100 -344.5804 -344.5804 -0.24458438 -0.12246785 0.020892482 -0.63217778 -344.5804 0 1023200 -344.5804 -344.5804 -0.01540347 -0.14489244 0.072716079 0.025965949 -344.5804 0 1023300 -344.5804 -344.5804 -0.00024128576 0.0028046358 -0.0011094168 -0.0024190763 -344.5804 0 1023329 -344.5804 -344.5804 4.5434445e-06 -0.00021772766 9.9389917e-05 0.00013196808 -344.5804 0 Loop time of 12.9661 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 = -344.5715879 -344.580395687 -344.580395687 Force two-norm initial, final = 1.6068 3.37783e-07 Force max component initial, final = 1.49985 2.67206e-07 Final line search alpha, max atom move = 1 2.67206e-07 Iterations, force evaluations = 600 1200 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.527 | 11.527 | 11.527 | 0.0 | 88.90 Neigh | 0.59535 | 0.59535 | 0.59535 | 0.0 | 4.59 Comm | 0.24402 | 0.24402 | 0.24402 | 0.0 | 1.88 Output | 0.000278 | 0.000278 | 0.000278 | 0.0 | 0.00 Modify | 0.0013444 | 0.0013444 | 0.0013444 | 0.0 | 0.01 Other | | 0.5984 | | | 4.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5890 ave 5890 max 5890 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35870 ave 35870 max 35870 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35870 Ave neighs/atom = 309.224 Neighbor list builds = 90 Dangerous builds = 53 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1023329 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1023329 -344.38526 -344.38526 326.27287 -143.34205 -250.08627 1372.2469 -344.38526 0 1023400 -344.39585 -344.39585 1.2495957 6.7162927 0.1143014 -3.081807 -344.39585 0 1023500 -344.39599 -344.39599 0.82696624 0.11218977 4.7220563 -2.3533473 -344.39599 0 1023600 -344.39599 -344.39599 -0.26182613 0.24942518 1.0238251 -2.0587287 -344.39599 0 1023700 -344.39599 -344.39599 -0.22105728 -0.19131258 -0.19799706 -0.2738622 -344.39599 0 1023800 -344.39599 -344.39599 -0.016916582 -0.013050616 -0.017147446 -0.020551684 -344.39599 0 1023900 -344.39599 -344.39599 0.00088787859 0.00048263884 -1.3628987e-05 0.0021946259 -344.39599 0 1024000 -344.39599 -344.39599 -1.3002245e-06 -5.9398142e-07 2.074275e-06 -5.3809671e-06 -344.39599 0 1024011 -344.39599 -344.39599 7.1951512e-07 -7.3957456e-06 -7.2762569e-06 1.6830548e-05 -344.39599 0 Loop time of 14.6442 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 = -344.385264428 -344.395989256 -344.395989256 Force two-norm initial, final = 1.78725 2.81593e-08 Force max component initial, final = 1.6839 2.06483e-08 Final line search alpha, max atom move = 1 2.06483e-08 Iterations, force evaluations = 682 1364 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.019 | 13.019 | 13.019 | 0.0 | 88.90 Neigh | 0.51168 | 0.51168 | 0.51168 | 0.0 | 3.49 Comm | 0.18338 | 0.18338 | 0.18338 | 0.0 | 1.25 Output | 0.0003078 | 0.0003078 | 0.0003078 | 0.0 | 0.00 Modify | 0.0015824 | 0.0015824 | 0.0015824 | 0.0 | 0.01 Other | | 0.9283 | | | 6.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5890 ave 5890 max 5890 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35822 ave 35822 max 35822 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35822 Ave neighs/atom = 308.81 Neighbor list builds = 80 Dangerous builds = 45 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1024011 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1024011 -344.19467 -344.19467 322.75741 -243.98481 -210.62033 1422.8774 -344.19467 0 1024100 -344.20592 -344.20592 0.089250601 -0.2105926 64.521257 -64.042913 -344.20592 0 1024200 -344.20599 -344.20599 2.3856849 0.27955914 3.4592351 3.4182603 -344.20599 0 1024300 -344.20599 -344.20599 -2.8488779 0.67144748 -4.3880418 -4.8300393 -344.20599 0 1024400 -344.20599 -344.20599 0.059688722 -0.040320273 -0.049301212 0.26868765 -344.20599 0 1024500 -344.20599 -344.20599 -0.17849277 -0.055628442 -0.15186312 -0.32798675 -344.20599 0 1024600 -344.20599 -344.20599 -0.11617907 -0.093303402 -0.05945365 -0.19578015 -344.20599 0 1024700 -344.20599 -344.20599 0.044207929 0.11114734 0.10469982 -0.083223374 -344.20599 0 1024800 -344.20599 -344.20599 -0.048117205 -0.061056593 -0.02393871 -0.05935631 -344.20599 0 1024900 -344.20599 -344.20599 0.00036852908 0.0086468249 0.0017480608 -0.0092892984 -344.20599 0 1025000 -344.20599 -344.20599 0.00028452302 0.00024657232 0.00036364637 0.00024335038 -344.20599 0 1025100 -344.20599 -344.20599 6.3125123e-08 9.3482564e-08 1.0511357e-07 -9.2207634e-09 -344.20599 0 1025128 -344.20599 -344.20599 2.3711384e-07 1.1429406e-07 1.3188715e-07 4.651603e-07 -344.20599 0 Loop time of 23.726 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 = -344.194674939 -344.205991746 -344.205991746 Force two-norm initial, final = 1.85996 8.55683e-10 Force max component initial, final = 1.74665 5.70884e-10 Final line search alpha, max atom move = 1 5.70884e-10 Iterations, force evaluations = 1117 2234 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.46 | 21.46 | 21.46 | 0.0 | 90.45 Neigh | 0.60093 | 0.60093 | 0.60093 | 0.0 | 2.53 Comm | 0.34566 | 0.34566 | 0.34566 | 0.0 | 1.46 Output | 0.016691 | 0.016691 | 0.016691 | 0.0 | 0.07 Modify | 0.0024807 | 0.0024807 | 0.0024807 | 0.0 | 0.01 Other | | 1.3 | | | 5.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5890 ave 5890 max 5890 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35802 ave 35802 max 35802 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35802 Ave neighs/atom = 308.638 Neighbor list builds = 94 Dangerous builds = 56 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1025128 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1025128 -344.00842 -344.00842 328.94398 -288.77406 -155.68296 1431.289 -344.00842 0 1025200 -344.0193 -344.0193 21.498578 28.339632 11.054027 25.102075 -344.0193 0 1025300 -344.0195 -344.0195 2.7478551 0.57389081 3.5724564 4.0972183 -344.0195 0 1025400 -344.0195 -344.0195 -0.93132911 -1.5812633 -0.14368348 -1.0690406 -344.0195 0 1025500 -344.0195 -344.0195 0.0087369246 0.018624693 0.033029808 -0.025443727 -344.0195 0 1025600 -344.0195 -344.0195 0.0050484458 0.0067618665 0.0049031487 0.0034803222 -344.0195 0 1025700 -344.0195 -344.0195 0.0002182249 -0.00012167697 -0.00059915969 0.0013755114 -344.0195 0 1025800 -344.0195 -344.0195 -1.9546823e-05 -7.4184989e-05 8.9468869e-06 6.5976343e-06 -344.0195 0 1025900 -344.0195 -344.0195 1.5760862e-08 1.5835193e-07 2.3014514e-07 -3.4121448e-07 -344.0195 0 1025921 -344.0195 -344.0195 -2.8461962e-08 -1.9346264e-08 -3.3852103e-08 -3.2187518e-08 -344.0195 0 Loop time of 17.1646 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 = -344.008418206 -344.019502942 -344.019502942 Force two-norm initial, final = 1.87058 6.95145e-11 Force max component initial, final = 1.75762 4.15849e-11 Final line search alpha, max atom move = 1 4.15849e-11 Iterations, force evaluations = 793 1586 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.925 | 14.925 | 14.925 | 0.0 | 86.95 Neigh | 0.73778 | 0.73778 | 0.73778 | 0.0 | 4.30 Comm | 0.51391 | 0.51391 | 0.51391 | 0.0 | 2.99 Output | 0.00033092 | 0.00033092 | 0.00033092 | 0.0 | 0.00 Modify | 0.0019047 | 0.0019047 | 0.0019047 | 0.0 | 0.01 Other | | 0.9858 | | | 5.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5890 ave 5890 max 5890 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35758 ave 35758 max 35758 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35758 Ave neighs/atom = 308.259 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 : 1025921 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1025921 -344.02644 -344.02644 -7.6004788 2.0593212 22.678121 -47.538879 -344.02644 0 1026000 -344.02646 -344.02646 -0.72189313 1.2671781 -1.8271845 -1.6056729 -344.02646 0 1026100 -344.02646 -344.02646 -0.17510886 -0.80226537 0.38067783 -0.10373903 -344.02646 0 1026200 -344.02646 -344.02646 -0.02154115 -0.022745236 -0.047087812 0.0052095989 -344.02646 0 1026300 -344.02646 -344.02646 -4.7542774e-05 -4.7902881e-05 -4.9103402e-05 -4.5622039e-05 -344.02646 0 1026400 -344.02646 -344.02646 -1.4705344e-08 -4.6010983e-08 1.4647964e-08 -1.2753014e-08 -344.02646 0 1026496 -344.02646 -344.02646 1.3409217e-09 1.0230979e-09 1.1751862e-09 1.8244811e-09 -344.02646 0 Loop time of 11.9921 on 1 procs for 575 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -344.026442724 -344.026456642 -344.026456642 Force two-norm initial, final = 0.0670372 3.77262e-12 Force max component initial, final = 0.0584003 2.24135e-12 Final line search alpha, max atom move = 1 2.24135e-12 Iterations, force evaluations = 575 1150 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.922 | 10.922 | 10.922 | 0.0 | 91.08 Neigh | 0.044101 | 0.044101 | 0.044101 | 0.0 | 0.37 Comm | 0.24083 | 0.24083 | 0.24083 | 0.0 | 2.01 Output | 0.0002172 | 0.0002172 | 0.0002172 | 0.0 | 0.00 Modify | 0.0014298 | 0.0014298 | 0.0014298 | 0.0 | 0.01 Other | | 0.783 | | | 6.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5890 ave 5890 max 5890 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35758 ave 35758 max 35758 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35758 Ave neighs/atom = 308.259 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 : 1026496 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1026496 -343.84141 -343.84141 309.45922 -314.54003 -119.1532 1362.0709 -343.84141 0 1026500 -343.8477 -343.8477 -725.85498 -511.36645 -1049.4503 -616.74817 -343.8477 0 1026600 -343.85119 -343.85119 -2.760375 -16.765505 2.4782741 6.0061062 -343.85119 0 1026700 -343.85126 -343.85126 0.6730692 -0.59368213 -5.5631493 8.176039 -343.85126 0 1026800 -343.85126 -343.85126 -0.55367238 0.77182061 0.91413074 -3.3469685 -343.85126 0 1026900 -343.85126 -343.85126 -0.82940474 -1.2282355 1.8364702 -3.096449 -343.85126 0 1027000 -343.85126 -343.85126 0.55451837 0.63946875 0.79881477 0.2252716 -343.85126 0 1027100 -343.85126 -343.85126 0.24545149 0.072805762 0.57949238 0.084056332 -343.85126 0 1027174 -343.85126 -343.85126 0.0023881357 0.0053374395 -0.01000044 0.011827407 -343.85126 0 Loop time of 14.9295 on 1 procs for 678 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.841409793 -343.851262628 -343.851262628 Force two-norm initial, final = 1.78615 2.37624e-05 Force max component initial, final = 1.67325 1.45274e-05 Final line search alpha, max atom move = 1 1.45274e-05 Iterations, force evaluations = 678 1356 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.828 | 12.828 | 12.828 | 0.0 | 85.92 Neigh | 0.92086 | 0.92086 | 0.92086 | 0.0 | 6.17 Comm | 0.26059 | 0.26059 | 0.26059 | 0.0 | 1.75 Output | 0.00027013 | 0.00027013 | 0.00027013 | 0.0 | 0.00 Modify | 0.0015502 | 0.0015502 | 0.0015502 | 0.0 | 0.01 Other | | 0.9183 | | | 6.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5890 ave 5890 max 5890 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35750 ave 35750 max 35750 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35750 Ave neighs/atom = 308.19 Neighbor list builds = 135 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 : 1027174 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1027174 -343.68375 -343.68375 280.62873 -330.21149 -85.661479 1257.7591 -343.68375 0 1027200 -343.69128 -343.69128 -9.5768047 -0.95126048 -5.0580504 -22.721103 -343.69128 0 1027300 -343.69193 -343.69193 -9.2351131 -23.775861 -9.563544 5.6340651 -343.69193 0 1027400 -343.69195 -343.69195 -6.5336514 -5.8083549 -7.2251457 -6.5674534 -343.69195 0 1027500 -343.69195 -343.69195 0.42518375 -0.23227522 0.44715264 1.0606738 -343.69195 0 1027600 -343.69195 -343.69195 0.19019183 -0.856818 -0.42218293 1.8495764 -343.69195 0 1027700 -343.69195 -343.69195 -0.34700239 -0.39039931 -0.45888785 -0.19172 -343.69195 0 1027800 -343.69195 -343.69195 -0.043678388 -0.047988401 -0.044589966 -0.038456798 -343.69195 0 1027900 -343.69195 -343.69195 5.7140135e-05 -0.00039038101 0.0010181334 -0.00045633204 -343.69195 0 1028000 -343.69195 -343.69195 1.1907714e-05 1.6615755e-05 1.4604374e-05 4.5030113e-06 -343.69195 0 1028100 -343.69195 -343.69195 -1.0228703e-09 1.9630942e-08 -1.0854014e-08 -1.1845539e-08 -343.69195 0 1028153 -343.69195 -343.69195 6.6098148e-10 -1.2925912e-09 -7.2932239e-10 4.004858e-09 -343.69195 0 Loop time of 21.8272 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 = -343.683751427 -343.691952679 -343.691952679 Force two-norm initial, final = 1.65751 6.70041e-12 Force max component initial, final = 1.5457 4.92107e-12 Final line search alpha, max atom move = 1 4.92107e-12 Iterations, force evaluations = 979 1958 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.731 | 18.731 | 18.731 | 0.0 | 85.82 Neigh | 1.5971 | 1.5971 | 1.5971 | 0.0 | 7.32 Comm | 0.28716 | 0.28716 | 0.28716 | 0.0 | 1.32 Output | 0.00045395 | 0.00045395 | 0.00045395 | 0.0 | 0.00 Modify | 0.0021782 | 0.0021782 | 0.0021782 | 0.0 | 0.01 Other | | 1.209 | | | 5.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5889 ave 5889 max 5889 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35735 ave 35735 max 35735 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35735 Ave neighs/atom = 308.06 Neighbor list builds = 230 Dangerous builds = 145 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1028153 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1028153 -343.54604 -343.54604 254.3504 -298.46036 -57.691315 1119.2029 -343.54604 0 1028200 -343.55214 -343.55214 -7.1080101 18.108378 -20.507668 -18.92474 -343.55214 0 1028300 -343.55242 -343.55242 -9.3653121 0.97843932 -6.6207394 -22.453636 -343.55242 0 1028400 -343.55243 -343.55243 -1.6382313 -1.3491981 -1.3705799 -2.194916 -343.55243 0 1028500 -343.55243 -343.55243 -0.48990814 -0.36357249 -0.32717317 -0.77897876 -343.55243 0 1028600 -343.55243 -343.55243 0.47779057 0.084355902 0.59663743 0.75237839 -343.55243 0 1028700 -343.55243 -343.55243 0.044127851 0.049853429 0.061952706 0.020577417 -343.55243 0 1028800 -343.55243 -343.55243 0.11354652 0.071832902 0.00056004226 0.26824661 -343.55243 0 1028900 -343.55243 -343.55243 0.058396551 0.086204837 0.11853267 -0.029547856 -343.55243 0 1028965 -343.55243 -343.55243 -0.016714002 -0.027051006 -0.018321279 -0.0047697208 -343.55243 0 Loop time of 17.527 on 1 procs for 812 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.546041755 -343.552426687 -343.552426687 Force two-norm initial, final = 1.47429 6.23188e-05 Force max component initial, final = 1.37591 3.32716e-05 Final line search alpha, max atom move = 1 3.32716e-05 Iterations, force evaluations = 812 1624 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.628 | 15.628 | 15.628 | 0.0 | 89.17 Neigh | 0.66168 | 0.66168 | 0.66168 | 0.0 | 3.78 Comm | 0.31114 | 0.31114 | 0.31114 | 0.0 | 1.78 Output | 0.00034618 | 0.00034618 | 0.00034618 | 0.0 | 0.00 Modify | 0.0017474 | 0.0017474 | 0.0017474 | 0.0 | 0.01 Other | | 0.9238 | | | 5.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5880 ave 5880 max 5880 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35747 ave 35747 max 35747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35747 Ave neighs/atom = 308.164 Neighbor list builds = 104 Dangerous builds = 68 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1028965 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1028965 -343.43047 -343.43047 220.87409 -250.56151 -37.591151 950.77492 -343.43047 0 1029000 -343.43481 -343.43481 12.120949 14.927371 43.265288 -21.829811 -343.43481 0 1029100 -343.43503 -343.43503 -2.5951277 -5.2919102 -2.6294508 0.13597801 -343.43503 0 1029200 -343.43503 -343.43503 0.40399626 1.1250989 0.49112928 -0.40423944 -343.43503 0 1029300 -343.43503 -343.43503 -0.36877733 1.8638357 0.22935137 -3.1995191 -343.43503 0 1029400 -343.43503 -343.43503 -0.33047941 -0.26159337 -0.21688435 -0.5129605 -343.43503 0 1029500 -343.43503 -343.43503 -0.00051984538 -0.00072346871 -0.00083164442 -4.4230121e-06 -343.43503 0 1029600 -343.43503 -343.43503 -4.6466206e-05 -0.00023826443 6.5357742e-06 9.2330038e-05 -343.43503 0 1029700 -343.43503 -343.43503 3.8655399e-08 -6.7410272e-07 7.1754942e-07 7.2519491e-08 -343.43503 0 1029800 -343.43503 -343.43503 -4.4393295e-10 -6.565529e-10 6.9572869e-11 -7.4481881e-10 -343.43503 0 1029825 -343.43503 -343.43503 8.9516376e-11 -7.6243102e-09 1.49272e-08 -7.0343404e-09 -343.43503 0 Loop time of 18.4228 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 = -343.430466963 -343.435032872 -343.435032872 Force two-norm initial, final = 1.25056 2.24556e-11 Force max component initial, final = 1.16923 1.83611e-11 Final line search alpha, max atom move = 1 1.83611e-11 Iterations, force evaluations = 860 1720 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.43 | 16.43 | 16.43 | 0.0 | 89.18 Neigh | 0.59338 | 0.59338 | 0.59338 | 0.0 | 3.22 Comm | 0.29275 | 0.29275 | 0.29275 | 0.0 | 1.59 Output | 0.00035691 | 0.00035691 | 0.00035691 | 0.0 | 0.00 Modify | 0.0018618 | 0.0018618 | 0.0018618 | 0.0 | 0.01 Other | | 1.104 | | | 5.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5879 ave 5879 max 5879 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35730 ave 35730 max 35730 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35730 Ave neighs/atom = 308.017 Neighbor list builds = 94 Dangerous builds = 56 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1029825 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1029825 -343.33838 -343.33838 177.51602 -205.26244 -25.273172 763.08368 -343.33838 0 1029900 -343.34126 -343.34126 -30.674923 -9.424962 -61.487382 -21.112425 -343.34126 0 1030000 -343.34131 -343.34131 1.2267435 0.75062404 1.113356 1.8162505 -343.34131 0 1030100 -343.34131 -343.34131 1.7229478 1.2161876 1.2083001 2.7443557 -343.34131 0 1030200 -343.34131 -343.34131 0.29818595 0.76524145 0.80306126 -0.67374485 -343.34131 0 1030300 -343.34131 -343.34131 -0.1589964 -0.0089825173 0.024748847 -0.49275553 -343.34131 0 1030400 -343.34131 -343.34131 -0.37176143 -0.47046106 -0.3220957 -0.32272752 -343.34131 0 1030500 -343.34131 -343.34131 0.090908809 0.10728139 0.083241204 0.082203836 -343.34131 0 1030600 -343.34131 -343.34131 0.050600378 0.047440978 0.020279649 0.084080505 -343.34131 0 1030700 -343.34131 -343.34131 -0.034954062 -0.038137495 -0.026675577 -0.040049115 -343.34131 0 1030800 -343.34131 -343.34131 -0.0032069614 0.0045049524 -0.002157643 -0.011968194 -343.34131 0 1030900 -343.34131 -343.34131 1.1744302e-06 -3.6697582e-05 9.8289629e-06 3.039191e-05 -343.34131 0 1031000 -343.34131 -343.34131 -9.1891306e-09 -8.3341161e-09 -4.2132107e-09 -1.5020065e-08 -343.34131 0 1031053 -343.34131 -343.34131 8.7597982e-10 2.5086422e-09 -1.5826976e-09 1.7019948e-09 -343.34131 0 Loop time of 26.0008 on 1 procs for 1228 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.338382625 -343.341312842 -343.341312842 Force two-norm initial, final = 1.00454 7.32421e-12 Force max component initial, final = 0.938685 3.08695e-12 Final line search alpha, max atom move = 1 3.08695e-12 Iterations, force evaluations = 1228 2456 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.598 | 23.598 | 23.598 | 0.0 | 90.76 Neigh | 0.69589 | 0.69589 | 0.69589 | 0.0 | 2.68 Comm | 0.41716 | 0.41716 | 0.41716 | 0.0 | 1.60 Output | 0.016822 | 0.016822 | 0.016822 | 0.0 | 0.06 Modify | 0.0026553 | 0.0026553 | 0.0026553 | 0.0 | 0.01 Other | | 1.271 | | | 4.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5878 ave 5878 max 5878 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35754 ave 35754 max 35754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35754 Ave neighs/atom = 308.224 Neighbor list builds = 98 Dangerous builds = 59 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1031053 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1031053 -343.27057 -343.27057 132.08095 -150.1564 -16.014065 562.41333 -343.27057 0 1031100 -343.27213 -343.27213 -3.6290201 -11.891726 14.822025 -13.81736 -343.27213 0 1031200 -343.27217 -343.27217 0.080073024 -0.19588723 -1.5010611 1.9371674 -343.27217 0 1031300 -343.27218 -343.27218 -1.4504608 -2.1499734 -1.6156513 -0.5857576 -343.27218 0 1031400 -343.27218 -343.27218 -0.21270378 -0.064531571 -0.036614493 -0.53696528 -343.27218 0 1031500 -343.27218 -343.27218 -0.28046062 -0.049263178 -0.33384288 -0.45827579 -343.27218 0 1031600 -343.27218 -343.27218 -0.0014266364 -0.0079442342 0.0017702637 0.0018940614 -343.27218 0 1031700 -343.27218 -343.27218 -0.0014975655 -0.00038353284 -0.0025240415 -0.0015851223 -343.27218 0 1031762 -343.27218 -343.27218 -1.3913133e-07 -7.4867096e-06 5.3757464e-05 -4.6688148e-05 -343.27218 0 Loop time of 14.9622 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 = -343.27057053 -343.27217614 -343.27217614 Force two-norm initial, final = 0.739971 1.02581e-07 Force max component initial, final = 0.692 6.61531e-08 Final line search alpha, max atom move = 1 6.61531e-08 Iterations, force evaluations = 709 1418 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.733 | 13.733 | 13.733 | 0.0 | 91.78 Neigh | 0.27342 | 0.27342 | 0.27342 | 0.0 | 1.83 Comm | 0.22268 | 0.22268 | 0.22268 | 0.0 | 1.49 Output | 0.00026202 | 0.00026202 | 0.00026202 | 0.0 | 0.00 Modify | 0.0015411 | 0.0015411 | 0.0015411 | 0.0 | 0.01 Other | | 0.7317 | | | 4.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5878 ave 5878 max 5878 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35774 ave 35774 max 35774 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35774 Ave neighs/atom = 308.397 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 : 1031762 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1031762 -343.22766 -343.22766 76.509608 -103.30154 -10.051025 342.88139 -343.22766 0 1031800 -343.22826 -343.22826 -14.620367 -12.183722 -30.041671 -1.6357086 -343.22826 0 1031900 -343.2283 -343.2283 -0.53632483 -2.5755926 2.8814638 -1.9148457 -343.2283 0 1032000 -343.2283 -343.2283 -1.1665723 -0.8286656 -0.80136507 -1.8696861 -343.2283 0 1032100 -343.2283 -343.2283 -0.24149426 -0.29769563 -0.3410507 -0.085736439 -343.2283 0 1032200 -343.2283 -343.2283 -0.0050005684 -0.019499581 -0.023766524 0.0282644 -343.2283 0 1032300 -343.2283 -343.2283 -0.008898149 0.029708565 -0.0090082763 -0.047394736 -343.2283 0 1032316 -343.2283 -343.2283 -0.012407698 -0.0042824732 -0.011359258 -0.021581363 -343.2283 0 Loop time of 12.0515 on 1 procs for 554 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.227656599 -343.228304653 -343.228304653 Force two-norm initial, final = 0.456287 3.85141e-05 Force max component initial, final = 0.421961 2.65583e-05 Final line search alpha, max atom move = 1 2.65583e-05 Iterations, force evaluations = 554 1108 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.448 | 10.448 | 10.448 | 0.0 | 86.69 Neigh | 0.52373 | 0.52373 | 0.52373 | 0.0 | 4.35 Comm | 0.21599 | 0.21599 | 0.21599 | 0.0 | 1.79 Output | 0.00028896 | 0.00028896 | 0.00028896 | 0.0 | 0.00 Modify | 0.017605 | 0.017605 | 0.017605 | 0.0 | 0.15 Other | | 0.8461 | | | 7.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5886 ave 5886 max 5886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35778 ave 35778 max 35778 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35778 Ave neighs/atom = 308.431 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 : 1032316 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1032316 -343.20972 -343.20972 38.083596 -39.035976 -1.1159991 154.40276 -343.20972 0 1032400 -343.20985 -343.20985 2.0984578 1.5059173 2.773617 2.0158389 -343.20985 0 1032500 -343.20985 -343.20985 -0.94336089 -0.35367909 -1.3235711 -1.1528325 -343.20985 0 1032600 -343.20985 -343.20985 0.0028640319 -0.3472158 0.45667226 -0.10086437 -343.20985 0 1032700 -343.20985 -343.20985 -0.3045574 -0.18976819 -0.30208335 -0.42182066 -343.20985 0 1032800 -343.20985 -343.20985 -0.039544445 -0.064039491 -0.037973172 -0.016620671 -343.20985 0 1032900 -343.20985 -343.20985 0.017251217 0.015424108 0.025845257 0.010484287 -343.20985 0 1033000 -343.20985 -343.20985 0.00072060581 -0.0014259614 0.00096437165 0.0026234072 -343.20985 0 1033100 -343.20985 -343.20985 5.1283503e-07 1.3775888e-07 2.9013204e-07 1.1106142e-06 -343.20985 0 1033200 -343.20985 -343.20985 -1.2996985e-08 8.951518e-09 -2.6343497e-08 -2.1598977e-08 -343.20985 0 1033220 -343.20985 -343.20985 3.2093316e-09 1.5093039e-09 -1.2530837e-09 9.3717746e-09 -343.20985 0 Loop time of 18.9564 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 = -343.209721181 -343.209854601 -343.209854601 Force two-norm initial, final = 0.202859 1.82353e-11 Force max component initial, final = 0.190034 1.15344e-11 Final line search alpha, max atom move = 1 1.15344e-11 Iterations, force evaluations = 904 1808 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.533 | 17.533 | 17.533 | 0.0 | 92.49 Neigh | 0.25754 | 0.25754 | 0.25754 | 0.0 | 1.36 Comm | 0.33182 | 0.33182 | 0.33182 | 0.0 | 1.75 Output | 0.00038099 | 0.00038099 | 0.00038099 | 0.0 | 0.00 Modify | 0.0021434 | 0.0021434 | 0.0021434 | 0.0 | 0.01 Other | | 0.8313 | | | 4.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5886 ave 5886 max 5886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35790 ave 35790 max 35790 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35790 Ave neighs/atom = 308.534 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 : 1033220 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1033220 -343.21683 -343.21683 -14.857572 10.510885 6.0825729 -61.166174 -343.21683 0 1033300 -343.21686 -343.21686 -0.90240501 -1.5975246 -4.1255829 3.0158924 -343.21686 0 1033400 -343.21686 -343.21686 -0.17891965 -0.97675837 -0.15598808 0.59598751 -343.21686 0 1033500 -343.21686 -343.21686 0.24174876 0.35588111 0.37440559 -0.0050404302 -343.21686 0 1033600 -343.21686 -343.21686 -0.027673614 -0.033251792 -0.023925525 -0.025843527 -343.21686 0 1033700 -343.21686 -343.21686 -0.00079234194 -0.00080981501 -0.00040166897 -0.0011655418 -343.21686 0 1033800 -343.21686 -343.21686 0.00017327453 1.5866655e-06 0.00042112585 9.7111076e-05 -343.21686 0 1033900 -343.21686 -343.21686 8.8980705e-08 -2.1261501e-08 1.1148914e-07 1.7671447e-07 -343.21686 0 1034000 -343.21686 -343.21686 -3.0948128e-08 -3.7673651e-08 -2.8752742e-08 -2.6417992e-08 -343.21686 0 1034100 -343.21686 -343.21686 -5.7021139e-09 -9.2481871e-09 3.0889476e-09 -1.0947102e-08 -343.21686 0 1034106 -343.21686 -343.21686 -1.7049079e-08 3.9859347e-09 -2.4986166e-08 -3.0147007e-08 -343.21686 0 Loop time of 18.3536 on 1 procs for 886 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.216832063 -343.216862022 -343.216862022 Force two-norm initial, final = 0.0808549 4.89659e-11 Force max component initial, final = 0.0752855 3.71061e-11 Final line search alpha, max atom move = 1 3.71061e-11 Iterations, force evaluations = 886 1772 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.907 | 16.907 | 16.907 | 0.0 | 92.12 Neigh | 0.054398 | 0.054398 | 0.054398 | 0.0 | 0.30 Comm | 0.35693 | 0.35693 | 0.35693 | 0.0 | 1.94 Output | 0.00038791 | 0.00038791 | 0.00038791 | 0.0 | 0.00 Modify | 0.0020812 | 0.0020812 | 0.0020812 | 0.0 | 0.01 Other | | 1.033 | | | 5.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5886 ave 5886 max 5886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35786 ave 35786 max 35786 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35786 Ave neighs/atom = 308.5 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 : 1034106 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1034106 -343.24892 -343.24892 -45.618108 76.464684 12.436073 -225.75508 -343.24892 0 1034200 -343.24925 -343.24925 -4.9946846 -17.324388 -4.2519631 6.5922974 -343.24925 0 1034300 -343.24926 -343.24926 2.0111381 2.0686809 2.640947 1.3237863 -343.24926 0 1034400 -343.24926 -343.24926 1.3438141 1.7612568 0.026843801 2.2433416 -343.24926 0 1034500 -343.24926 -343.24926 0.27121998 0.5144892 -0.00060463366 0.29977536 -343.24926 0 1034600 -343.24926 -343.24926 0.20421397 0.11271927 0.31830176 0.18162088 -343.24926 0 1034700 -343.24926 -343.24926 0.090555988 0.05040409 0.12264755 0.098616326 -343.24926 0 1034800 -343.24926 -343.24926 0.11788692 0.15383245 0.082009563 0.11781873 -343.24926 0 1034900 -343.24926 -343.24926 -0.0028092264 0.011054123 -0.041468996 0.021987194 -343.24926 0 1035000 -343.24926 -343.24926 -0.0011804164 -0.0017801915 0.004637032 -0.0063980897 -343.24926 0 1035100 -343.24926 -343.24926 0.00077904608 0.0004508106 -1.2333183e-05 0.0018986608 -343.24926 0 1035118 -343.24926 -343.24926 -0.0053506583 -0.0024911398 -0.0051378411 -0.0084229939 -343.24926 0 Loop time of 22.0722 on 1 procs for 1012 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.248920017 -343.249257627 -343.249257627 Force two-norm initial, final = 0.30574 1.35677e-05 Force max component initial, final = 0.277862 1.03672e-05 Final line search alpha, max atom move = 1 1.03672e-05 Iterations, force evaluations = 1012 2024 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.486 | 19.486 | 19.486 | 0.0 | 88.28 Neigh | 1.0141 | 1.0141 | 1.0141 | 0.0 | 4.59 Comm | 0.50366 | 0.50366 | 0.50366 | 0.0 | 2.28 Output | 0.00044084 | 0.00044084 | 0.00044084 | 0.0 | 0.00 Modify | 0.022849 | 0.022849 | 0.022849 | 0.0 | 0.10 Other | | 1.045 | | | 4.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5869 ave 5869 max 5869 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35778 ave 35778 max 35778 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35778 Ave neighs/atom = 308.431 Neighbor list builds = 164 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 : 1035118 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1035118 -343.30577 -343.30577 -104.93345 122.07806 12.161885 -449.04029 -343.30577 0 1035200 -343.30685 -343.30685 -4.2345727 -9.748905 -1.0471234 -1.9076897 -343.30685 0 1035300 -343.30687 -343.30687 1.5766286 5.1597621 -0.12210256 -0.30777375 -343.30687 0 1035400 -343.30687 -343.30687 1.4686556 1.1526351 0.53029567 2.7230359 -343.30687 0 1035500 -343.30687 -343.30687 0.030073043 0.021003089 0.036311346 0.032904696 -343.30687 0 1035600 -343.30687 -343.30687 0.036602302 0.021144044 0.022346339 0.066316523 -343.30687 0 1035700 -343.30687 -343.30687 0.056979034 0.076879532 0.073665565 0.020392004 -343.30687 0 1035800 -343.30687 -343.30687 0.0072129781 -0.023447622 -0.067906473 0.11299303 -343.30687 0 1035900 -343.30687 -343.30687 0.028446487 0.065459075 0.02028708 -0.00040669311 -343.30687 0 Loop time of 16.6964 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 = -343.305772565 -343.306869032 -343.306869032 Force two-norm initial, final = 0.591916 8.85588e-05 Force max component initial, final = 0.552642 8.05453e-05 Final line search alpha, max atom move = 1 8.05453e-05 Iterations, force evaluations = 782 1564 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.136 | 15.136 | 15.136 | 0.0 | 90.66 Neigh | 0.41278 | 0.41278 | 0.41278 | 0.0 | 2.47 Comm | 0.30733 | 0.30733 | 0.30733 | 0.0 | 1.84 Output | 0.00029087 | 0.00029087 | 0.00029087 | 0.0 | 0.00 Modify | 0.0020645 | 0.0020645 | 0.0020645 | 0.0 | 0.01 Other | | 0.8377 | | | 5.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5870 ave 5870 max 5870 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35766 ave 35766 max 35766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35766 Ave neighs/atom = 308.328 Neighbor list builds = 65 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 : 1035900 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1035900 -343.38724 -343.38724 -141.43185 184.10654 19.60205 -628.00413 -343.38724 0 1036000 -343.38939 -343.38939 -2.3660856 -6.0630538 -20.198612 19.163409 -343.38939 0 1036100 -343.38941 -343.38941 0.26588836 1.3130068 -0.86895416 0.35361242 -343.38941 0 1036200 -343.38941 -343.38941 0.17016941 0.31424097 0.027110316 0.16915694 -343.38941 0 1036300 -343.38941 -343.38941 -0.024528036 0.012975085 -0.029043337 -0.057515857 -343.38941 0 1036400 -343.38941 -343.38941 -0.032813515 0.01926997 -0.022898426 -0.094812089 -343.38941 0 1036500 -343.38941 -343.38941 0.095946394 0.1102043 0.10058548 0.077049396 -343.38941 0 1036600 -343.38941 -343.38941 -0.0030168425 -0.015048281 -0.0099882845 0.015986038 -343.38941 0 1036700 -343.38941 -343.38941 0.00027984944 -0.000190884 0.00095553583 7.4896494e-05 -343.38941 0 1036800 -343.38941 -343.38941 1.0977292e-07 -9.4649188e-07 -2.9218573e-07 1.5679964e-06 -343.38941 0 1036900 -343.38941 -343.38941 -2.7810445e-08 -2.6428754e-08 -3.2857609e-08 -2.4144973e-08 -343.38941 0 1036934 -343.38941 -343.38941 4.7514378e-08 4.2186677e-08 4.9467527e-08 5.0888929e-08 -343.38941 0 Loop time of 21.9467 on 1 procs for 1034 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.387235889 -343.389405965 -343.389405965 Force two-norm initial, final = 0.832427 1.0361e-10 Force max component initial, final = 0.77278 6.26229e-11 Final line search alpha, max atom move = 1 6.26229e-11 Iterations, force evaluations = 1034 2068 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.767 | 19.767 | 19.767 | 0.0 | 90.07 Neigh | 0.57678 | 0.57678 | 0.57678 | 0.0 | 2.63 Comm | 0.48227 | 0.48227 | 0.48227 | 0.0 | 2.20 Output | 0.020797 | 0.020797 | 0.020797 | 0.0 | 0.09 Modify | 0.0025146 | 0.0025146 | 0.0025146 | 0.0 | 0.01 Other | | 1.097 | | | 5.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5863 ave 5863 max 5863 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35760 ave 35760 max 35760 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35760 Ave neighs/atom = 308.276 Neighbor list builds = 83 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 : 1036934 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1036934 -343.49263 -343.49263 -186.32412 224.14791 29.188193 -812.30847 -343.49263 0 1037000 -343.49617 -343.49617 -3.341395 -5.8238538 -4.1443539 -0.055977233 -343.49617 0 1037100 -343.49624 -343.49624 -0.75964695 -1.9904912 0.27244431 -0.56089399 -343.49624 0 1037200 -343.49624 -343.49624 -0.54125456 -0.5473975 -1.2369609 0.16059476 -343.49624 0 1037300 -343.49624 -343.49624 -0.055528585 0.98653983 -0.0085608878 -1.1445647 -343.49624 0 1037400 -343.49624 -343.49624 -0.012664469 -0.0033150432 -0.054730281 0.020051918 -343.49624 0 1037405 -343.49624 -343.49624 0.018943965 0.076747993 0.012348159 -0.032264256 -343.49624 0 Loop time of 10.3887 on 1 procs for 471 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.492633914 -343.496243942 -343.496243942 Force two-norm initial, final = 1.07136 0.000114751 Force max component initial, final = 0.99937 9.43863e-05 Final line search alpha, max atom move = 1 9.43863e-05 Iterations, force evaluations = 471 942 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.2396 | 9.2396 | 9.2396 | 0.0 | 88.94 Neigh | 0.51108 | 0.51108 | 0.51108 | 0.0 | 4.92 Comm | 0.228 | 0.228 | 0.228 | 0.0 | 2.19 Output | 0.00022697 | 0.00022697 | 0.00022697 | 0.0 | 0.00 Modify | 0.0012417 | 0.0012417 | 0.0012417 | 0.0 | 0.01 Other | | 0.4085 | | | 3.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5872 ave 5872 max 5872 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35756 ave 35756 max 35756 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35756 Ave neighs/atom = 308.241 Neighbor list builds = 82 Dangerous builds = 51 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1037405 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1037405 -343.62082 -343.62082 -225.4006 252.86986 43.856149 -972.92783 -343.62082 0 1037500 -343.62601 -343.62601 -4.9585417 -0.95147926 -29.960335 16.036189 -343.62601 0 1037600 -343.62609 -343.62609 1.5327401 5.9063216 -4.3155472 3.0074458 -343.62609 0 1037700 -343.62609 -343.62609 -3.3152742 -2.8437532 -3.4034034 -3.6986659 -343.62609 0 1037800 -343.62609 -343.62609 0.38908253 0.18718958 1.6622064 -0.68214839 -343.62609 0 1037900 -343.62609 -343.62609 -0.099475923 -0.11980646 -0.064254937 -0.11436638 -343.62609 0 1038000 -343.62609 -343.62609 -2.0483471e-05 -1.5408939e-05 -3.0479215e-05 -1.5562259e-05 -343.62609 0 1038079 -343.62609 -343.62609 1.697305e-06 -3.0141706e-06 7.7941739e-06 3.1191174e-07 -343.62609 0 Loop time of 14.9112 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 = -343.620822782 -343.626091109 -343.626091109 Force two-norm initial, final = 1.27872 1.049e-08 Force max component initial, final = 1.19666 9.58413e-09 Final line search alpha, max atom move = 1 9.58413e-09 Iterations, force evaluations = 674 1348 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.959 | 12.959 | 12.959 | 0.0 | 86.91 Neigh | 0.93327 | 0.93327 | 0.93327 | 0.0 | 6.26 Comm | 0.24832 | 0.24832 | 0.24832 | 0.0 | 1.67 Output | 0.00024819 | 0.00024819 | 0.00024819 | 0.0 | 0.00 Modify | 0.0016694 | 0.0016694 | 0.0016694 | 0.0 | 0.01 Other | | 0.7684 | | | 5.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5881 ave 5881 max 5881 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35760 ave 35760 max 35760 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35760 Ave neighs/atom = 308.276 Neighbor list builds = 130 Dangerous builds = 82 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1038079 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1038079 -343.7699 -343.7699 -244.74441 294.85174 66.763061 -1095.848 -343.7699 0 1038100 -343.77601 -343.77601 -149.6844 -361.55598 -144.33184 56.83463 -343.77601 0 1038200 -343.77677 -343.77677 26.657003 -8.4396934 16.310943 72.09976 -343.77677 0 1038300 -343.77686 -343.77686 -1.8460549 2.3239702 -0.90642089 -6.9557141 -343.77686 0 1038400 -343.77686 -343.77686 1.7352752 2.738593 2.2602541 0.20697831 -343.77686 0 1038500 -343.77687 -343.77687 1.6623265 2.7592112 -0.1832872 2.4110556 -343.77687 0 1038600 -343.77687 -343.77687 -0.22375274 -0.023753319 -0.62915031 -0.01835458 -343.77687 0 1038700 -343.77687 -343.77687 -0.011750026 -0.01380909 -0.013276742 -0.0081642469 -343.77687 0 1038735 -343.77687 -343.77687 0.0037511754 0.0024632637 0.0033623767 0.0054278857 -343.77687 0 Loop time of 15.253 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 = -343.769896791 -343.776865501 -343.776865501 Force two-norm initial, final = 1.44541 8.7677e-06 Force max component initial, final = 1.34742 6.67464e-06 Final line search alpha, max atom move = 1 6.67464e-06 Iterations, force evaluations = 656 1312 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.809 | 12.809 | 12.809 | 0.0 | 83.98 Neigh | 1.4118 | 1.4118 | 1.4118 | 0.0 | 9.26 Comm | 0.29635 | 0.29635 | 0.29635 | 0.0 | 1.94 Output | 0.00030398 | 0.00030398 | 0.00030398 | 0.0 | 0.00 Modify | 0.0016825 | 0.0016825 | 0.0016825 | 0.0 | 0.01 Other | | 0.734 | | | 4.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5881 ave 5881 max 5881 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35755 ave 35755 max 35755 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35755 Ave neighs/atom = 308.233 Neighbor list builds = 228 Dangerous builds = 166 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1038735 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1038735 -343.93693 -343.93693 -272.90114 288.33889 90.621212 -1197.6635 -343.93693 0 1038800 -343.9453 -343.9453 -8.8812005 -2.6022636 -7.0140773 -17.027261 -343.9453 0 1038900 -343.94548 -343.94548 -0.5087382 3.6332947 -10.339548 5.180039 -343.94548 0 1039000 -343.94548 -343.94548 -0.15441908 -0.47485725 -0.50810032 0.51970035 -343.94548 0 1039100 -343.94549 -343.94549 -0.12774915 -1.249905 0.46438099 0.40227655 -343.94549 0 1039200 -343.94549 -343.94549 0.010485657 0.012825193 0.085943594 -0.067311817 -343.94549 0 1039300 -343.94549 -343.94549 0.045307515 0.083173061 0.0064970813 0.046252403 -343.94549 0 1039400 -343.94549 -343.94549 0.053601283 0.069971239 0.11504004 -0.024207429 -343.94549 0 1039500 -343.94549 -343.94549 -0.11535365 -0.13380162 -0.10817042 -0.1040889 -343.94549 0 1039600 -343.94549 -343.94549 0.00050560403 -0.04807621 0.037978967 0.011614055 -343.94549 0 1039700 -343.94549 -343.94549 -0.033007473 -0.034534737 -0.01366947 -0.050818213 -343.94549 0 1039800 -343.94549 -343.94549 -0.026895996 -0.01400695 -0.043839733 -0.022841305 -343.94549 0 1039900 -343.94549 -343.94549 0.00047428204 0.0013079132 0.00038179779 -0.00026686483 -343.94549 0 1040000 -343.94549 -343.94549 7.2874454e-07 8.6401702e-07 8.6631928e-07 4.5589731e-07 -343.94549 0 1040100 -343.94549 -343.94549 -6.0299896e-09 -1.5059114e-08 5.2482619e-09 -8.2791171e-09 -343.94549 0 1040117 -343.94549 -343.94549 5.5119758e-09 -6.1992711e-09 7.5260459e-09 1.5209153e-08 -343.94549 0 Loop time of 29.5024 on 1 procs for 1382 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.936929441 -343.945485862 -343.945485862 Force two-norm initial, final = 1.57203 2.87202e-11 Force max component initial, final = 1.47209 1.86965e-11 Final line search alpha, max atom move = 1 1.86965e-11 Iterations, force evaluations = 1382 2764 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.307 | 26.307 | 26.307 | 0.0 | 89.17 Neigh | 0.95568 | 0.95568 | 0.95568 | 0.0 | 3.24 Comm | 0.59793 | 0.59793 | 0.59793 | 0.0 | 2.03 Output | 0.00060916 | 0.00060916 | 0.00060916 | 0.0 | 0.00 Modify | 0.0035019 | 0.0035019 | 0.0035019 | 0.0 | 0.01 Other | | 1.637 | | | 5.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5881 ave 5881 max 5881 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35771 ave 35771 max 35771 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35771 Ave neighs/atom = 308.371 Neighbor list builds = 122 Dangerous builds = 73 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1040117 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1040117 -344.11732 -344.11732 -290.05708 272.08331 122.324 -1264.5785 -344.11732 0 1040200 -344.12697 -344.12697 -31.620297 -37.97326 -59.053717 2.1660862 -344.12697 0 1040300 -344.1271 -344.1271 -3.2888587 11.744706 -23.41955 1.8082682 -344.1271 0 1040400 -344.1271 -344.1271 2.3126935 1.2635051 1.1146041 4.5599714 -344.1271 0 1040500 -344.1271 -344.1271 0.16257395 1.6679656 -0.030262494 -1.1499813 -344.1271 0 1040600 -344.12711 -344.12711 -0.26784203 -0.33702403 -0.30211279 -0.16438928 -344.12711 0 1040700 -344.12711 -344.12711 0.041779269 0.057861546 -0.027600645 0.095076908 -344.12711 0 1040800 -344.12711 -344.12711 0.00060471828 0.0063343058 0.011771922 -0.016292073 -344.12711 0 1040900 -344.12711 -344.12711 5.3817284e-05 -0.00056197361 0.001613321 -0.00088989552 -344.12711 0 1040912 -344.12711 -344.12711 5.842721e-05 4.6548733e-05 4.7127099e-05 8.1605798e-05 -344.12711 0 Loop time of 17.2382 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 = -344.117320681 -344.127105215 -344.127105215 Force two-norm initial, final = 1.65464 1.66315e-07 Force max component initial, final = 1.55375 1.00283e-07 Final line search alpha, max atom move = 1 1.00283e-07 Iterations, force evaluations = 795 1590 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.329 | 15.329 | 15.329 | 0.0 | 88.92 Neigh | 0.79406 | 0.79406 | 0.79406 | 0.0 | 4.61 Comm | 0.33117 | 0.33117 | 0.33117 | 0.0 | 1.92 Output | 0.00032997 | 0.00032997 | 0.00032997 | 0.0 | 0.00 Modify | 0.001776 | 0.001776 | 0.001776 | 0.0 | 0.01 Other | | 0.7819 | | | 4.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5873 ave 5873 max 5873 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35807 ave 35807 max 35807 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35807 Ave neighs/atom = 308.681 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 : 1040912 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1040912 -344.30488 -344.30488 -296.64526 235.38481 158.36067 -1283.6813 -344.30488 0 1041000 -344.31506 -344.31506 -17.685344 -80.140416 28.099275 -1.0148908 -344.31506 0 1041100 -344.31526 -344.31526 -3.1769383 -1.3438394 -2.875537 -5.3114385 -344.31526 0 1041200 -344.31526 -344.31526 -2.4271802 -1.4015574 -4.8918294 -0.98815384 -344.31526 0 1041300 -344.31526 -344.31526 0.087398617 0.071014528 -0.053471254 0.24465258 -344.31526 0 1041400 -344.31526 -344.31526 0.088011435 0.15859348 0.11871226 -0.01327143 -344.31526 0 1041500 -344.31526 -344.31526 -0.041570877 -0.18214182 -0.14150648 0.19893567 -344.31526 0 1041600 -344.31526 -344.31526 0.0344128 -0.0031447091 0.012286154 0.094096955 -344.31526 0 1041648 -344.31526 -344.31526 0.035621293 0.0038880922 -0.028776349 0.13175214 -344.31526 0 Loop time of 15.8939 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 = -344.304879897 -344.31526179 -344.31526179 Force two-norm initial, final = 1.67543 0.00019018 Force max component initial, final = 1.5766 0.000161848 Final line search alpha, max atom move = 1 0.000161848 Iterations, force evaluations = 736 1472 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.036 | 14.036 | 14.036 | 0.0 | 88.31 Neigh | 0.73803 | 0.73803 | 0.73803 | 0.0 | 4.64 Comm | 0.36687 | 0.36687 | 0.36687 | 0.0 | 2.31 Output | 0.00028062 | 0.00028062 | 0.00028062 | 0.0 | 0.00 Modify | 0.0016718 | 0.0016718 | 0.0016718 | 0.0 | 0.01 Other | | 0.7513 | | | 4.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5881 ave 5881 max 5881 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35831 ave 35831 max 35831 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35831 Ave neighs/atom = 308.888 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 : 1041648 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1041648 -344.49131 -344.49131 -294.20985 164.49634 202.31419 -1249.4401 -344.49131 0 1041700 -344.50093 -344.50093 -21.576308 -81.568035 111.97566 -95.136549 -344.50093 0 1041800 -344.50142 -344.50142 1.456582 2.6786298 2.5539682 -0.86285201 -344.50142 0 1041900 -344.50143 -344.50143 -3.5961167 -5.7138331 -4.8872597 -0.18725735 -344.50143 0 1042000 -344.50143 -344.50143 0.0056488176 0.071994419 0.083747354 -0.13879532 -344.50143 0 1042100 -344.50143 -344.50143 -0.096428577 -0.12252975 -0.12643983 -0.040316154 -344.50143 0 1042200 -344.50143 -344.50143 -0.11118036 -0.13727542 -0.20231739 0.0060517213 -344.50143 0 1042300 -344.50143 -344.50143 -0.054904845 -0.048978047 -0.024353634 -0.091382855 -344.50143 0 1042400 -344.50143 -344.50143 0.079733879 0.061184834 0.045402414 0.13261439 -344.50143 0 1042475 -344.50143 -344.50143 -0.0031391953 -0.0036681537 -0.0042128153 -0.001536617 -344.50143 0 Loop time of 18.1186 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 = -344.491309772 -344.501431917 -344.501431917 Force two-norm initial, final = 1.62764 7.12646e-06 Force max component initial, final = 1.53396 5.17015e-06 Final line search alpha, max atom move = 1 5.17015e-06 Iterations, force evaluations = 827 1654 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.992 | 15.992 | 15.992 | 0.0 | 88.26 Neigh | 0.77203 | 0.77203 | 0.77203 | 0.0 | 4.26 Comm | 0.42902 | 0.42902 | 0.42902 | 0.0 | 2.37 Output | 0.00030112 | 0.00030112 | 0.00030112 | 0.0 | 0.00 Modify | 0.001822 | 0.001822 | 0.001822 | 0.0 | 0.01 Other | | 0.9234 | | | 5.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5880 ave 5880 max 5880 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35878 ave 35878 max 35878 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35878 Ave neighs/atom = 309.293 Neighbor list builds = 131 Dangerous builds = 82 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1042475 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1042475 -344.6667 -344.6667 -272.81933 75.729845 253.77232 -1147.9602 -344.6667 0 1042500 -344.67449 -344.67449 -13.146551 4.4829017 -1.7777175 -42.144838 -344.67449 0 1042600 -344.67546 -344.67546 -38.369822 -62.951321 -35.854128 -16.304019 -344.67546 0 1042700 -344.67551 -344.67551 3.8065299 8.4006259 -3.7998657 6.8188296 -344.67551 0 1042800 -344.67551 -344.67551 0.96466933 1.4665236 0.59537603 0.83210833 -344.67551 0 1042900 -344.67551 -344.67551 0.11690751 0.082775428 0.41859401 -0.15064692 -344.67551 0 1043000 -344.67551 -344.67551 -0.0059100147 0.10894498 -0.016738006 -0.10993702 -344.67551 0 1043100 -344.67551 -344.67551 0.0074995002 0.040653419 0.012924521 -0.03107944 -344.67551 0 1043200 -344.67551 -344.67551 0.030654699 -0.043559574 0.037882571 0.097641102 -344.67551 0 1043300 -344.67551 -344.67551 0.021745506 0.034267731 -0.016345552 0.047314338 -344.67551 0 1043400 -344.67551 -344.67551 0.0070434499 -0.0024415619 -0.0065246725 0.030096584 -344.67551 0 1043500 -344.67551 -344.67551 0.0039498377 -0.005370424 0.0063583712 0.010861566 -344.67551 0 1043600 -344.67551 -344.67551 -0.00091266774 0.0053204519 -0.0086097544 0.00055129937 -344.67551 0 1043700 -344.67551 -344.67551 -2.4008437e-07 -5.3807344e-07 -6.1233905e-07 4.3015939e-07 -344.67551 0 1043773 -344.67551 -344.67551 4.1796671e-09 3.3568821e-08 -3.6660116e-08 1.5630296e-08 -344.67551 0 Loop time of 27.6652 on 1 procs for 1298 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -344.666700468 -344.675509778 -344.675509778 Force two-norm initial, final = 1.50288 6.59454e-11 Force max component initial, final = 1.40886 4.49737e-11 Final line search alpha, max atom move = 1 4.49737e-11 Iterations, force evaluations = 1298 2596 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.847 | 24.847 | 24.847 | 0.0 | 89.81 Neigh | 1.0062 | 1.0062 | 1.0062 | 0.0 | 3.64 Comm | 0.42423 | 0.42423 | 0.42423 | 0.0 | 1.53 Output | 0.020942 | 0.020942 | 0.020942 | 0.0 | 0.08 Modify | 0.019117 | 0.019117 | 0.019117 | 0.0 | 0.07 Other | | 1.348 | | | 4.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5879 ave 5879 max 5879 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35906 ave 35906 max 35906 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35906 Ave neighs/atom = 309.534 Neighbor list builds = 126 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 : 1043773 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1043773 -344.81975 -344.81975 -232.84265 -29.017625 308.00728 -977.5176 -344.81975 0 1043800 -344.82553 -344.82553 31.658922 -56.328667 76.423842 74.881591 -344.82553 0 1043900 -344.82634 -344.82634 22.42 12.632767 59.950762 -5.3235287 -344.82634 0 1044000 -344.82636 -344.82636 -1.4019251 -2.1932953 -0.1514002 -1.8610798 -344.82636 0 1044100 -344.82636 -344.82636 0.12788419 -0.035819296 0.25528776 0.1641841 -344.82636 0 1044200 -344.82636 -344.82636 0.20549289 0.28682949 0.42678609 -0.097136923 -344.82636 0 1044300 -344.82636 -344.82636 -0.017494021 -0.16582129 0.076524544 0.036814684 -344.82636 0 1044357 -344.82636 -344.82636 0.006832774 0.014438949 0.001798762 0.0042606109 -344.82636 0 Loop time of 12.7604 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 = -344.819750347 -344.826358233 -344.826358233 Force two-norm initial, final = 1.30717 2.00317e-05 Force max component initial, final = 1.1993 1.77092e-05 Final line search alpha, max atom move = 1 1.77092e-05 Iterations, force evaluations = 584 1168 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.167 | 11.167 | 11.167 | 0.0 | 87.51 Neigh | 0.71614 | 0.71614 | 0.71614 | 0.0 | 5.61 Comm | 0.19463 | 0.19463 | 0.19463 | 0.0 | 1.53 Output | 0.041015 | 0.041015 | 0.041015 | 0.0 | 0.32 Modify | 0.001327 | 0.001327 | 0.001327 | 0.0 | 0.01 Other | | 0.6403 | | | 5.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5878 ave 5878 max 5878 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35974 ave 35974 max 35974 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35974 Ave neighs/atom = 310.121 Neighbor list builds = 98 Dangerous builds = 59 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1044357 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1044357 -344.9398 -344.9398 -179.82655 -152.11613 365.55626 -752.91979 -344.9398 0 1044400 -344.9436 -344.9436 10.922407 -15.054393 25.505906 22.315708 -344.9436 0 1044500 -344.94385 -344.94385 -0.23862996 -8.6438783 -10.807772 18.73576 -344.94385 0 1044600 -344.94386 -344.94386 1.4362646 -1.2744348 -0.067224537 5.6504532 -344.94386 0 1044700 -344.94386 -344.94386 0.17320391 0.35026172 0.34867991 -0.17932991 -344.94386 0 1044800 -344.94386 -344.94386 0.062861574 0.041537867 0.21338814 -0.06634128 -344.94386 0 1044900 -344.94386 -344.94386 0.084524805 0.099357301 0.019723589 0.13449353 -344.94386 0 1045000 -344.94386 -344.94386 0.060816914 0.05061244 0.023271736 0.10856657 -344.94386 0 1045100 -344.94386 -344.94386 -0.065710374 -0.056260969 -0.068336389 -0.072533763 -344.94386 0 1045200 -344.94386 -344.94386 -0.0010066946 -0.00095732285 -0.0012289603 -0.00083380051 -344.94386 0 1045300 -344.94386 -344.94386 3.1251717e-08 1.3310483e-07 3.051611e-07 -3.4451078e-07 -344.94386 0 1045400 -344.94386 -344.94386 -2.8523147e-09 -7.2741528e-08 7.2055481e-08 -7.8708974e-09 -344.94386 0 1045413 -344.94386 -344.94386 -8.2330717e-10 -5.1394727e-10 -1.3908907e-09 -5.6508352e-10 -344.94386 0 Loop time of 22.9752 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 = -344.939798235 -344.943860746 -344.943860746 Force two-norm initial, final = 1.07999 9.62641e-12 Force max component initial, final = 0.923499 2.73218e-12 Final line search alpha, max atom move = 1 2.73218e-12 Iterations, force evaluations = 1056 2112 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.498 | 20.498 | 20.498 | 0.0 | 89.22 Neigh | 0.89138 | 0.89138 | 0.89138 | 0.0 | 3.88 Comm | 0.51816 | 0.51816 | 0.51816 | 0.0 | 2.26 Output | 0.00046349 | 0.00046349 | 0.00046349 | 0.0 | 0.00 Modify | 0.0025408 | 0.0025408 | 0.0025408 | 0.0 | 0.01 Other | | 1.065 | | | 4.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5886 ave 5886 max 5886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 36022 ave 36022 max 36022 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 36022 Ave neighs/atom = 310.534 Neighbor list builds = 158 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 : 1045413 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1045413 -345.01955 -345.01955 -123.13221 -277.07901 412.10972 -504.42735 -345.01955 0 1045500 -345.0214 -345.0214 8.953 -1.235219 -0.24506711 28.339286 -345.0214 0 1045600 -345.02144 -345.02144 1.0795967 5.5573287 0.98804111 -3.3065796 -345.02144 0 1045700 -345.02145 -345.02145 0.93180889 1.30063 1.0079045 0.48689217 -345.02145 0 1045800 -345.02145 -345.02145 -0.20717172 -0.099416073 -0.053702694 -0.46839639 -345.02145 0 1045900 -345.02145 -345.02145 -0.040247224 -0.054254878 0.067018315 -0.13350511 -345.02145 0 1046000 -345.02145 -345.02145 -0.054472326 0.0041471885 -0.066245446 -0.10131872 -345.02145 0 1046100 -345.02145 -345.02145 -0.025207066 -0.032409677 -0.0022341076 -0.040977414 -345.02145 0 1046200 -345.02145 -345.02145 -8.2452483e-05 -0.0001240261 -9.6414601e-05 -2.6916744e-05 -345.02145 0 1046213 -345.02145 -345.02145 -9.8172581e-05 -5.4482928e-05 -9.9477512e-05 -0.0001405573 -345.02145 0 Loop time of 17.6243 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 = -345.019550965 -345.021445765 -345.021445765 Force two-norm initial, final = 0.887993 4.00778e-07 Force max component initial, final = 0.618588 1.72389e-07 Final line search alpha, max atom move = 1 1.72389e-07 Iterations, force evaluations = 800 1600 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.379 | 15.379 | 15.379 | 0.0 | 87.26 Neigh | 1.0024 | 1.0024 | 1.0024 | 0.0 | 5.69 Comm | 0.39586 | 0.39586 | 0.39586 | 0.0 | 2.25 Output | 0.00034356 | 0.00034356 | 0.00034356 | 0.0 | 0.00 Modify | 0.0019126 | 0.0019126 | 0.0019126 | 0.0 | 0.01 Other | | 0.8452 | | | 4.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5886 ave 5886 max 5886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 36054 ave 36054 max 36054 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 36054 Ave neighs/atom = 310.81 Neighbor list builds = 152 Dangerous builds = 96 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1046213 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1046213 -345.05708 -345.05708 -59.515499 -386.12935 455.0739 -247.49105 -345.05708 0 1046300 -345.05766 -345.05766 -3.3887671 -3.1136346 -6.1619517 -0.89071497 -345.05766 0 1046400 -345.05767 -345.05767 -0.66903563 -0.29251434 -1.1710256 -0.54356696 -345.05767 0 1046500 -345.05768 -345.05768 0.57000719 1.2156357 0.6801732 -0.18578734 -345.05768 0 1046600 -345.05768 -345.05768 -0.13072582 -0.14448554 -0.13677868 -0.11091325 -345.05768 0 1046700 -345.05768 -345.05768 0.0010605106 0.00025256369 0.0010728276 0.0018561407 -345.05768 0 1046773 -345.05768 -345.05768 -0.00048358458 0.0003707883 -0.0017516498 -6.9892215e-05 -345.05768 0 Loop time of 12.0645 on 1 procs for 560 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -345.057076146 -345.057675537 -345.057675537 Force two-norm initial, final = 0.797525 2.54859e-06 Force max component initial, final = 0.557996 2.14696e-06 Final line search alpha, max atom move = 1 2.14696e-06 Iterations, force evaluations = 560 1120 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.667 | 10.667 | 10.667 | 0.0 | 88.42 Neigh | 0.45093 | 0.45093 | 0.45093 | 0.0 | 3.74 Comm | 0.17491 | 0.17491 | 0.17491 | 0.0 | 1.45 Output | 0.0206 | 0.0206 | 0.0206 | 0.0 | 0.17 Modify | 0.0014057 | 0.0014057 | 0.0014057 | 0.0 | 0.01 Other | | 0.7494 | | | 6.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5886 ave 5886 max 5886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 36054 ave 36054 max 36054 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 36054 Ave neighs/atom = 310.81 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 : 1046773 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1046773 -345.05662 -345.05662 -2.4542255 -481.95986 468.55413 6.0430501 -345.05662 0 1046800 -345.05684 -345.05684 -0.33585258 0.030959147 0.94078856 -1.9793055 -345.05684 0 1046900 -345.05684 -345.05684 -0.29091761 -0.27724348 -0.46853025 -0.12697909 -345.05684 0 1047000 -345.05684 -345.05684 0.068872652 -0.2316576 -0.13065414 0.56892969 -345.05684 0 1047100 -345.05684 -345.05684 0.018952367 -0.01563511 0.04958141 0.022910802 -345.05684 0 1047200 -345.05684 -345.05684 6.8855667e-05 -0.0016093806 0.0012335677 0.00058237986 -345.05684 0 1047300 -345.05684 -345.05684 4.1531767e-09 -1.0193355e-07 2.6347185e-07 -1.4907877e-07 -345.05684 0 1047400 -345.05684 -345.05684 7.9171447e-10 5.2341983e-09 -2.3268078e-09 -5.3224702e-10 -345.05684 0 1047404 -345.05684 -345.05684 2.7310693e-09 1.2588266e-09 3.6323795e-09 3.3020017e-09 -345.05684 0 Loop time of 13.0782 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 = -345.05661519 -345.056840531 -345.056840531 Force two-norm initial, final = 0.8245 8.41642e-12 Force max component initial, final = 0.590928 4.45207e-12 Final line search alpha, max atom move = 1 4.45207e-12 Iterations, force evaluations = 631 1262 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.095 | 12.095 | 12.095 | 0.0 | 92.48 Neigh | 0.049913 | 0.049913 | 0.049913 | 0.0 | 0.38 Comm | 0.2144 | 0.2144 | 0.2144 | 0.0 | 1.64 Output | 0.00029492 | 0.00029492 | 0.00029492 | 0.0 | 0.00 Modify | 0.0014873 | 0.0014873 | 0.0014873 | 0.0 | 0.01 Other | | 0.7172 | | | 5.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5886 ave 5886 max 5886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 36054 ave 36054 max 36054 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 36054 Ave neighs/atom = 310.81 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 : 1047404 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1047404 -345.0264 -345.0264 51.465702 -515.82807 461.4556 208.76957 -345.0264 0 1047500 -345.0269 -345.0269 -4.077152 -9.8157462 2.2504288 -4.6661386 -345.0269 0 1047600 -345.02691 -345.02691 -0.70958466 -1.9039309 -0.58910353 0.36428043 -345.02691 0 1047700 -345.02691 -345.02691 0.059390565 0.49264398 0.13853878 -0.45301106 -345.02691 0 1047800 -345.02691 -345.02691 -0.12179213 -0.28563721 0.19813285 -0.27787203 -345.02691 0 1047900 -345.02691 -345.02691 0.0011561434 0.21082208 0.18405498 -0.39140863 -345.02691 0 1048000 -345.02691 -345.02691 -0.020487795 -0.072079605 0.0088106355 0.0018055853 -345.02691 0 1048072 -345.02691 -345.02691 0.05029705 0.082123998 0.02525738 0.043509772 -345.02691 0 Loop time of 14.3713 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 = -345.026400334 -345.026906599 -345.026906599 Force two-norm initial, final = 0.889659 0.00012889 Force max component initial, final = 0.632452 0.000100735 Final line search alpha, max atom move = 1 0.000100735 Iterations, force evaluations = 668 1336 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.721 | 12.721 | 12.721 | 0.0 | 88.52 Neigh | 0.54498 | 0.54498 | 0.54498 | 0.0 | 3.79 Comm | 0.32497 | 0.32497 | 0.32497 | 0.0 | 2.26 Output | 0.00025463 | 0.00025463 | 0.00025463 | 0.0 | 0.00 Modify | 0.0016415 | 0.0016415 | 0.0016415 | 0.0 | 0.01 Other | | 0.7781 | | | 5.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5886 ave 5886 max 5886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 36054 ave 36054 max 36054 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 36054 Ave neighs/atom = 310.81 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 : 1048072 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1048072 -344.97682 -344.97682 83.877735 -504.9914 436.12058 320.50403 -344.97682 0 1048100 -344.97766 -344.97766 -17.142805 -21.800693 -66.469234 36.841514 -344.97766 0 1048200 -344.97771 -344.97771 2.842321 4.1879561 2.6007735 1.7382333 -344.97771 0 1048300 -344.97772 -344.97772 -0.24718239 -0.27685268 -0.21939732 -0.24529718 -344.97772 0 1048400 -344.97772 -344.97772 0.017069697 0.045440609 -0.15970972 0.1654782 -344.97772 0 1048500 -344.97772 -344.97772 -0.14696322 -0.14758859 -0.20387982 -0.089421251 -344.97772 0 1048600 -344.97772 -344.97772 0.014127551 0.019807713 -0.035080293 0.057655232 -344.97772 0 1048700 -344.97772 -344.97772 0.0035142032 0.010232196 0.020296867 -0.019986453 -344.97772 0 1048800 -344.97772 -344.97772 -0.0018832776 -0.0074543687 -0.0083007302 0.010105266 -344.97772 0 1048900 -344.97772 -344.97772 -0.00017963622 -0.00020836545 -0.00011237614 -0.00021816706 -344.97772 0 1049000 -344.97772 -344.97772 -6.8497961e-08 -2.4569717e-07 1.5182476e-07 -1.1162147e-07 -344.97772 0 1049033 -344.97772 -344.97772 1.0726163e-08 -4.2613422e-09 1.5693648e-08 2.0746183e-08 -344.97772 0 Loop time of 20.5071 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 = -344.976815992 -344.977717973 -344.977717973 Force two-norm initial, final = 0.915841 1.24474e-10 Force max component initial, final = 0.619196 2.78394e-11 Final line search alpha, max atom move = 1 2.78394e-11 Iterations, force evaluations = 961 1922 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.421 | 18.421 | 18.421 | 0.0 | 89.83 Neigh | 0.68554 | 0.68554 | 0.68554 | 0.0 | 3.34 Comm | 0.30412 | 0.30412 | 0.30412 | 0.0 | 1.48 Output | 0.00040674 | 0.00040674 | 0.00040674 | 0.0 | 0.00 Modify | 0.0022554 | 0.0022554 | 0.0022554 | 0.0 | 0.01 Other | | 1.094 | | | 5.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5886 ave 5886 max 5886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 36050 ave 36050 max 36050 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 36050 Ave neighs/atom = 310.776 Neighbor list builds = 100 Dangerous builds = 58 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1049033 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1049033 -344.9182 -344.9182 104.3638 -477.57043 386.81577 403.84607 -344.9182 0 1049100 -344.91935 -344.91935 -2.6322288 1.2220353 -14.94276 5.8240378 -344.91935 0 1049200 -344.91937 -344.91937 -0.40691761 -0.61485651 0.011803703 -0.61770002 -344.91937 0 1049300 -344.91937 -344.91937 -0.60257527 -0.62214964 -0.85125565 -0.3343205 -344.91937 0 1049400 -344.91937 -344.91937 -0.11572383 -0.15401694 -0.1290586 -0.064095955 -344.91937 0 1049500 -344.91937 -344.91937 -0.048901856 -0.15492962 -0.14233886 0.15056291 -344.91937 0 1049600 -344.91937 -344.91937 0.0057798753 0.0090532295 0.0050792326 0.0032071639 -344.91937 0 1049653 -344.91937 -344.91937 -0.021104359 -0.025964832 0.0037584412 -0.041106685 -344.91937 0 Loop time of 13.3456 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 = -344.91819781 -344.919372598 -344.919372598 Force two-norm initial, final = 0.913305 6.05655e-05 Force max component initial, final = 0.585621 5.04025e-05 Final line search alpha, max atom move = 1 5.04025e-05 Iterations, force evaluations = 620 1240 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.15 | 12.15 | 12.15 | 0.0 | 91.04 Neigh | 0.41518 | 0.41518 | 0.41518 | 0.0 | 3.11 Comm | 0.14286 | 0.14286 | 0.14286 | 0.0 | 1.07 Output | 0.00027299 | 0.00027299 | 0.00027299 | 0.0 | 0.00 Modify | 0.0014462 | 0.0014462 | 0.0014462 | 0.0 | 0.01 Other | | 0.6356 | | | 4.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5896 ave 5896 max 5896 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35998 ave 35998 max 35998 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35998 Ave neighs/atom = 310.328 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 : 1049653 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1049653 -344.85979 -344.85979 96.809694 -422.45368 320.77539 392.10736 -344.85979 0 1049700 -344.86086 -344.86086 -13.71514 -19.957401 -6.4921446 -14.695873 -344.86086 0 1049800 -344.86092 -344.86092 -2.240227 -4.0309537 -2.6149707 -0.074756561 -344.86092 0 1049900 -344.86092 -344.86092 -2.548271 -4.8393368 -1.6758651 -1.1296111 -344.86092 0 1050000 -344.86092 -344.86092 -0.0044044812 -0.15537035 -0.27158752 0.41374442 -344.86092 0 1050100 -344.86092 -344.86092 0.036590698 0.070856176 -0.04008972 0.079005636 -344.86092 0 1050200 -344.86092 -344.86092 0.034846262 0.012730192 0.066601362 0.025207232 -344.86092 0 1050243 -344.86092 -344.86092 -0.0081830111 -0.0070779084 -0.03040096 0.012929836 -344.86092 0 Loop time of 12.785 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 = -344.859793213 -344.860920087 -344.860920087 Force two-norm initial, final = 0.821632 4.47163e-05 Force max component initial, final = 0.518085 3.7276e-05 Final line search alpha, max atom move = 1 3.7276e-05 Iterations, force evaluations = 590 1180 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.121 | 11.121 | 11.121 | 0.0 | 86.98 Neigh | 0.64369 | 0.64369 | 0.64369 | 0.0 | 5.03 Comm | 0.34898 | 0.34898 | 0.34898 | 0.0 | 2.73 Output | 0.00025296 | 0.00025296 | 0.00025296 | 0.0 | 0.00 Modify | 0.0013933 | 0.0013933 | 0.0013933 | 0.0 | 0.01 Other | | 0.6697 | | | 5.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5889 ave 5889 max 5889 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35958 ave 35958 max 35958 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35958 Ave neighs/atom = 309.983 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 : 1050243 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1050243 -344.80904 -344.80904 86.720264 -345.20209 258.41437 346.94851 -344.80904 0 1050300 -344.80984 -344.80984 7.5504002 11.743408 -7.4746863 18.382479 -344.80984 0 1050400 -344.80987 -344.80987 9.6438376 8.9643891 15.25323 4.7138938 -344.80987 0 1050500 -344.80987 -344.80987 0.22551705 0.0050021303 -0.0040246913 0.6755737 -344.80987 0 1050600 -344.80987 -344.80987 0.4864662 -0.034657075 1.1063486 0.38770704 -344.80987 0 1050700 -344.80987 -344.80987 -0.0035515071 -0.080243786 0.013446086 0.056143179 -344.80987 0 1050800 -344.80987 -344.80987 -0.068544166 -0.061767682 -0.056802243 -0.087062573 -344.80987 0 1050900 -344.80987 -344.80987 -0.010413273 0.035694167 -0.0015197929 -0.065414192 -344.80987 0 1051000 -344.80987 -344.80987 0.045452887 0.032131348 0.044927036 0.059300276 -344.80987 0 1051100 -344.80987 -344.80987 0.00031606602 0.00025216597 0.00014555429 0.0005504778 -344.80987 0 1051200 -344.80987 -344.80987 0.0002373093 0.00034655546 0.0001679498 0.00019742264 -344.80987 0 1051300 -344.80987 -344.80987 -3.0737811e-08 9.0422826e-08 -4.2172883e-08 -1.4046338e-07 -344.80987 0 1051369 -344.80987 -344.80987 -2.2001936e-08 7.0183569e-07 -1.4851446e-06 7.1730308e-07 -344.80987 0 Loop time of 24.2672 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 = -344.809041574 -344.809870468 -344.809870468 Force two-norm initial, final = 0.690312 2.21778e-09 Force max component initial, final = 0.425504 1.8213e-09 Final line search alpha, max atom move = 1 1.8213e-09 Iterations, force evaluations = 1126 2252 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.71 | 21.71 | 21.71 | 0.0 | 89.46 Neigh | 0.86476 | 0.86476 | 0.86476 | 0.0 | 3.56 Comm | 0.47496 | 0.47496 | 0.47496 | 0.0 | 1.96 Output | 0.016777 | 0.016777 | 0.016777 | 0.0 | 0.07 Modify | 0.022965 | 0.022965 | 0.022965 | 0.0 | 0.09 Other | | 1.177 | | | 4.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5889 ave 5889 max 5889 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35914 ave 35914 max 35914 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35914 Ave neighs/atom = 309.603 Neighbor list builds = 128 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 : 1051369 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1051369 -344.77113 -344.77113 67.251881 -243.58714 183.23494 262.10784 -344.77113 0 1051400 -344.77156 -344.77156 6.3442381 26.592971 -12.849889 5.2896326 -344.77156 0 1051500 -344.7716 -344.7716 -1.555642 -2.6789204 -1.4240889 -0.56391656 -344.7716 0 1051600 -344.7716 -344.7716 0.21706342 -0.55936697 -0.574296 1.7848532 -344.7716 0 1051700 -344.7716 -344.7716 -0.32221696 -0.21377864 -0.042980575 -0.70989165 -344.7716 0 1051800 -344.7716 -344.7716 0.26547303 0.38622416 0.42460906 -0.01441412 -344.7716 0 1051900 -344.7716 -344.7716 0.064434326 0.12115139 0.091098877 -0.018947293 -344.7716 0 1051977 -344.7716 -344.7716 0.0091017201 -0.0185711 -0.010019202 0.055895463 -344.7716 0 Loop time of 13.2131 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 = -344.771132206 -344.771599979 -344.771599979 Force two-norm initial, final = 0.502099 8.40375e-05 Force max component initial, final = 0.321482 6.85537e-05 Final line search alpha, max atom move = 1 6.85537e-05 Iterations, force evaluations = 608 1216 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.643 | 11.643 | 11.643 | 0.0 | 88.11 Neigh | 0.52601 | 0.52601 | 0.52601 | 0.0 | 3.98 Comm | 0.32065 | 0.32065 | 0.32065 | 0.0 | 2.43 Output | 0.00026298 | 0.00026298 | 0.00026298 | 0.0 | 0.00 Modify | 0.0014162 | 0.0014162 | 0.0014162 | 0.0 | 0.01 Other | | 0.722 | | | 5.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5889 ave 5889 max 5889 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35886 ave 35886 max 35886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35886 Ave neighs/atom = 309.362 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 : 1051977 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1051977 -344.74931 -344.74931 37.850459 -133.05174 97.046029 149.55709 -344.74931 0 1052000 -344.74945 -344.74945 5.7017701 8.251086 1.8456544 7.0085698 -344.74945 0 1052100 -344.74947 -344.74947 0.25530887 0.92453899 1.3594024 -1.5180148 -344.74947 0 1052200 -344.74947 -344.74947 0.38198949 1.0389022 0.69118244 -0.58411616 -344.74947 0 1052300 -344.74947 -344.74947 0.026978106 0.01412312 0.023502004 0.043309193 -344.74947 0 1052400 -344.74947 -344.74947 0.025868907 0.031124398 0.025133953 0.021348371 -344.74947 0 1052447 -344.74947 -344.74947 4.1685861e-05 6.6722123e-05 6.865453e-05 -1.031907e-05 -344.74947 0 Loop time of 9.94034 on 1 procs for 470 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -344.749310346 -344.749467992 -344.749467992 Force two-norm initial, final = 0.278455 1.79645e-07 Force max component initial, final = 0.183448 8.42113e-08 Final line search alpha, max atom move = 1 8.42113e-08 Iterations, force evaluations = 470 940 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.0369 | 9.0369 | 9.0369 | 0.0 | 90.91 Neigh | 0.22372 | 0.22372 | 0.22372 | 0.0 | 2.25 Comm | 0.16186 | 0.16186 | 0.16186 | 0.0 | 1.63 Output | 0.00021815 | 0.00021815 | 0.00021815 | 0.0 | 0.00 Modify | 0.0011277 | 0.0011277 | 0.0011277 | 0.0 | 0.01 Other | | 0.5165 | | | 5.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5889 ave 5889 max 5889 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35858 ave 35858 max 35858 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35858 Ave neighs/atom = 309.121 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 : 1052447 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1052447 -344.74536 -344.74536 0.94895456 -27.951754 15.998594 14.800023 -344.74536 0 1052500 -344.74538 -344.74538 -4.2979414 -4.6195323 -8.253797 -0.020494817 -344.74538 0 1052600 -344.74538 -344.74538 1.1368121 1.7660818 -0.36048109 2.0048356 -344.74538 0 1052700 -344.74538 -344.74538 0.7124138 0.55903876 0.70822366 0.86997897 -344.74538 0 1052800 -344.74538 -344.74538 0.017356638 -0.036097219 0.08745813 0.00070900244 -344.74538 0 1052900 -344.74538 -344.74538 -9.4281027e-05 -0.00087051839 -0.00022372627 0.00081140158 -344.74538 0 1052964 -344.74538 -344.74538 -0.00011435171 -3.1676856e-05 -9.265095e-05 -0.00021872733 -344.74538 0 Loop time of 10.7866 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 = -344.745363543 -344.745377761 -344.745377761 Force two-norm initial, final = 0.0464543 2.94932e-07 Force max component initial, final = 0.0342872 2.68302e-07 Final line search alpha, max atom move = 1 2.68302e-07 Iterations, force evaluations = 517 1034 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.8683 | 9.8683 | 9.8683 | 0.0 | 91.49 Neigh | 0.070161 | 0.070161 | 0.070161 | 0.0 | 0.65 Comm | 0.28108 | 0.28108 | 0.28108 | 0.0 | 2.61 Output | 0.00020623 | 0.00020623 | 0.00020623 | 0.0 | 0.00 Modify | 0.0012698 | 0.0012698 | 0.0012698 | 0.0 | 0.01 Other | | 0.5656 | | | 5.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5881 ave 5881 max 5881 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35858 ave 35858 max 35858 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35858 Ave neighs/atom = 309.121 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 : 1052964 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1052964 -344.75975 -344.75975 -23.849279 85.734729 -56.623771 -100.6588 -344.75975 0 1053000 -344.75982 -344.75982 -0.15744363 0.52625137 -3.6028013 2.6042191 -344.75982 0 1053100 -344.75982 -344.75982 2.2057382 0.05878072 1.8838206 4.6746134 -344.75982 0 1053200 -344.75982 -344.75982 -0.47045189 -0.50594616 -0.5527251 -0.3526844 -344.75982 0 1053300 -344.75982 -344.75982 0.0071661659 0.014964335 -0.057480788 0.064014951 -344.75982 0 1053400 -344.75982 -344.75982 -0.041461459 -0.03036319 0.032103001 -0.12612419 -344.75982 0 1053500 -344.75982 -344.75982 -0.13970218 -0.12835338 -0.10199955 -0.18875363 -344.75982 0 1053600 -344.75982 -344.75982 -0.0093702654 -0.010268239 -0.015962683 -0.001879874 -344.75982 0 1053604 -344.75982 -344.75982 -0.0071088718 0.0064819867 -0.0066692851 -0.021139317 -344.75982 0 Loop time of 13.5087 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 = -344.759747575 -344.759821043 -344.759821043 Force two-norm initial, final = 0.180222 3.29632e-05 Force max component initial, final = 0.123474 2.59313e-05 Final line search alpha, max atom move = 1 2.59313e-05 Iterations, force evaluations = 640 1280 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.359 | 12.359 | 12.359 | 0.0 | 91.49 Neigh | 0.30781 | 0.30781 | 0.30781 | 0.0 | 2.28 Comm | 0.14026 | 0.14026 | 0.14026 | 0.0 | 1.04 Output | 0.00033474 | 0.00033474 | 0.00033474 | 0.0 | 0.00 Modify | 0.021912 | 0.021912 | 0.021912 | 0.0 | 0.16 Other | | 0.6794 | | | 5.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5881 ave 5881 max 5881 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35830 ave 35830 max 35830 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35830 Ave neighs/atom = 308.879 Neighbor list builds = 30 Dangerous builds = 17 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1053604 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1053604 -344.79142 -344.79142 -55.185389 189.29568 -134.58367 -220.26818 -344.79142 0 1053700 -344.79174 -344.79174 3.16574 2.9891974 8.9516247 -2.4436021 -344.79174 0 1053800 -344.79174 -344.79174 0.45302204 0.54482734 0.34774255 0.46649623 -344.79174 0 1053900 -344.79174 -344.79174 0.21105032 0.013967161 0.41952026 0.19966354 -344.79174 0 1054000 -344.79174 -344.79174 0.1832606 0.05843071 0.34316806 0.14818303 -344.79174 0 1054100 -344.79174 -344.79174 5.5165276e-06 0.00014981459 0.00011679717 -0.00025006218 -344.79174 0 1054200 -344.79174 -344.79174 3.2882771e-07 2.2375355e-06 -2.192894e-06 9.418416e-07 -344.79174 0 1054300 -344.79174 -344.79174 8.8291662e-09 -1.0991097e-09 2.0392269e-08 7.1943394e-09 -344.79174 0 1054304 -344.79174 -344.79174 7.1560215e-09 2.9535179e-08 3.3023032e-09 -1.1369418e-08 -344.79174 0 Loop time of 14.9371 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 = -344.791422846 -344.791738038 -344.791738038 Force two-norm initial, final = 0.400035 3.93734e-11 Force max component initial, final = 0.270187 3.62223e-11 Final line search alpha, max atom move = 1 3.62223e-11 Iterations, force evaluations = 700 1400 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.262 | 13.262 | 13.262 | 0.0 | 88.79 Neigh | 0.35517 | 0.35517 | 0.35517 | 0.0 | 2.38 Comm | 0.37379 | 0.37379 | 0.37379 | 0.0 | 2.50 Output | 0.020643 | 0.020643 | 0.020643 | 0.0 | 0.14 Modify | 0.0017638 | 0.0017638 | 0.0017638 | 0.0 | 0.01 Other | | 0.9238 | | | 6.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5880 ave 5880 max 5880 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35874 ave 35874 max 35874 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35874 Ave neighs/atom = 309.259 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 : 1054304 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1054304 -344.83765 -344.83765 -74.889315 297.59355 -208.17399 -314.08751 -344.83765 0 1054400 -344.83831 -344.83831 6.3171554 11.162142 5.6117573 2.1775672 -344.83831 0 1054500 -344.83831 -344.83831 0.21631731 1.0723062 -0.86066849 0.43731425 -344.83831 0 1054600 -344.83831 -344.83831 -0.6178095 -0.72674628 -0.76396827 -0.36271393 -344.83831 0 1054688 -344.83831 -344.83831 -0.0042314949 -0.0011791425 -0.0025480089 -0.0089673333 -344.83831 0 Loop time of 8.39751 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 = -344.837653145 -344.838313864 -344.838313864 Force two-norm initial, final = 0.599124 1.89537e-05 Force max component initial, final = 0.385246 1.09997e-05 Final line search alpha, max atom move = 1 1.09997e-05 Iterations, force evaluations = 384 768 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.391 | 7.391 | 7.391 | 0.0 | 88.01 Neigh | 0.3436 | 0.3436 | 0.3436 | 0.0 | 4.09 Comm | 0.1798 | 0.1798 | 0.1798 | 0.0 | 2.14 Output | 0.00013494 | 0.00013494 | 0.00013494 | 0.0 | 0.00 Modify | 0.0010281 | 0.0010281 | 0.0010281 | 0.0 | 0.01 Other | | 0.4819 | | | 5.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5879 ave 5879 max 5879 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35854 ave 35854 max 35854 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35854 Ave neighs/atom = 309.086 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 : 1054688 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1054688 -344.89427 -344.89427 -76.755831 403.01715 -275.62371 -357.66093 -344.89427 0 1054700 -344.89506 -344.89506 -20.196786 4.2479324 -15.914344 -48.923946 -344.89506 0 1054800 -344.89522 -344.89522 -8.4143488 -3.4021501 -11.205108 -10.635789 -344.89522 0 1054900 -344.89522 -344.89522 0.45759574 0.1371574 1.1739329 0.061696908 -344.89522 0 1055000 -344.89522 -344.89522 0.044155815 0.30174773 0.12973274 -0.29901302 -344.89522 0 1055060 -344.89522 -344.89522 -0.0065541338 -0.057392963 0.037274007 0.00045655453 -344.89522 0 Loop time of 8.10475 on 1 procs for 372 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 = -344.894269498 -344.895224447 -344.895224447 Force two-norm initial, final = 0.753962 0.000129558 Force max component initial, final = 0.494284 7.03635e-05 Final line search alpha, max atom move = 0.5 3.51818e-05 Iterations, force evaluations = 372 744 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.0635 | 7.0635 | 7.0635 | 0.0 | 87.15 Neigh | 0.40854 | 0.40854 | 0.40854 | 0.0 | 5.04 Comm | 0.14995 | 0.14995 | 0.14995 | 0.0 | 1.85 Output | 0.00016832 | 0.00016832 | 0.00016832 | 0.0 | 0.00 Modify | 0.00088596 | 0.00088596 | 0.00088596 | 0.0 | 0.01 Other | | 0.4817 | | | 5.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5878 ave 5878 max 5878 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35870 ave 35870 max 35870 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35870 Ave neighs/atom = 309.224 Neighbor list builds = 58 Dangerous builds = 42 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1055060 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1055060 -344.9548 -344.9548 -91.094771 456.3304 -345.40654 -384.20817 -344.9548 0 1055100 -344.95586 -344.95586 24.263947 41.151448 1.2462665 30.394127 -344.95586 0 1055200 -344.95593 -344.95593 -7.2220242 -11.4164 -11.880936 1.6312639 -344.95593 0 1055300 -344.95594 -344.95594 -0.14553655 0.039668299 -0.40800834 -0.068269613 -344.95594 0 1055400 -344.95594 -344.95594 0.12903366 -0.075251425 0.0086443388 0.45370806 -344.95594 0 1055500 -344.95594 -344.95594 0.089053532 0.22825757 -0.037685774 0.076588803 -344.95594 0 1055600 -344.95594 -344.95594 0.0041954249 0.034673651 -0.025108754 0.0030213777 -344.95594 0 1055700 -344.95594 -344.95594 -0.0038786875 -0.0084692149 -0.0023038397 -0.00086300772 -344.95594 0 1055773 -344.95594 -344.95594 -0.00041881315 -0.00051744418 -0.00014766798 -0.00059132728 -344.95594 0 Loop time of 15.1786 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 = -344.954797423 -344.955935986 -344.955935986 Force two-norm initial, final = 0.857088 1.08277e-06 Force max component initial, final = 0.559656 7.25291e-07 Final line search alpha, max atom move = 1 7.25291e-07 Iterations, force evaluations = 713 1426 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.498 | 13.498 | 13.498 | 0.0 | 88.92 Neigh | 0.44033 | 0.44033 | 0.44033 | 0.0 | 2.90 Comm | 0.31798 | 0.31798 | 0.31798 | 0.0 | 2.09 Output | 0.00029945 | 0.00029945 | 0.00029945 | 0.0 | 0.00 Modify | 0.017921 | 0.017921 | 0.017921 | 0.0 | 0.12 Other | | 0.9045 | | | 5.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5886 ave 5886 max 5886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35874 ave 35874 max 35874 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35874 Ave neighs/atom = 309.259 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 : 1055773 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1055773 -345.0108 -345.0108 -89.139495 491.80983 -403.20154 -356.02678 -345.0108 0 1055800 -345.01174 -345.01174 -1.133336 -2.6579432 19.511218 -20.253283 -345.01174 0 1055900 -345.01183 -345.01183 -13.838116 0.90468207 -26.328954 -16.090076 -345.01183 0 1056000 -345.01183 -345.01183 0.0069527142 -0.26444232 0.82638457 -0.54108411 -345.01183 0 1056100 -345.01183 -345.01183 0.12016887 0.24066896 0.77263268 -0.65279504 -345.01183 0 1056200 -345.01183 -345.01183 -0.058466742 -0.18742727 -0.055613689 0.06764073 -345.01183 0 1056300 -345.01183 -345.01183 -0.054377644 -0.077088704 -0.0021487403 -0.083895487 -345.01183 0 1056400 -345.01183 -345.01183 0.020021329 0.013401162 0.050153444 -0.0034906186 -345.01183 0 1056469 -345.01183 -345.01183 0.034043472 0.07958019 0.016983032 0.0055671937 -345.01183 0 Loop time of 14.998 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 = -345.0108002 -345.011832664 -345.011832664 Force two-norm initial, final = 0.903264 0.000111176 Force max component initial, final = 0.603115 9.7547e-05 Final line search alpha, max atom move = 1 9.7547e-05 Iterations, force evaluations = 696 1392 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.489 | 13.489 | 13.489 | 0.0 | 89.94 Neigh | 0.55412 | 0.55412 | 0.55412 | 0.0 | 3.69 Comm | 0.27098 | 0.27098 | 0.27098 | 0.0 | 1.81 Output | 0.00029087 | 0.00029087 | 0.00029087 | 0.0 | 0.00 Modify | 0.0016279 | 0.0016279 | 0.0016279 | 0.0 | 0.01 Other | | 0.6824 | | | 4.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5878 ave 5878 max 5878 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35878 ave 35878 max 35878 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35878 Ave neighs/atom = 309.293 Neighbor list builds = 92 Dangerous builds = 54 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1056469 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1056469 -345.05207 -345.05207 -68.557424 501.12522 -443.39109 -263.4064 -345.05207 0 1056500 -345.0527 -345.0527 6.1518307 -1.430995 28.088461 -8.2019738 -345.0527 0 1056600 -345.05275 -345.05275 0.31908119 -1.8765208 0.0819961 2.7517683 -345.05275 0 1056700 -345.05275 -345.05275 -0.18351812 -0.2078949 -0.068182613 -0.27447684 -345.05275 0 1056800 -345.05275 -345.05275 -0.024402278 -0.0078809624 -0.034790846 -0.030535027 -345.05275 0 1056854 -345.05275 -345.05275 0.0081363242 0.014302099 0.0045000543 0.0056068192 -345.05275 0 Loop time of 8.29882 on 1 procs for 385 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 = -345.052070008 -345.052749622 -345.052749622 Force two-norm initial, final = 0.887099 2.14389e-05 Force max component initial, final = 0.614483 1.75296e-05 Final line search alpha, max atom move = 1 1.75296e-05 Iterations, force evaluations = 385 770 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.5272 | 7.5272 | 7.5272 | 0.0 | 90.70 Neigh | 0.24161 | 0.24161 | 0.24161 | 0.0 | 2.91 Comm | 0.088891 | 0.088891 | 0.088891 | 0.0 | 1.07 Output | 0.00016713 | 0.00016713 | 0.00016713 | 0.0 | 0.00 Modify | 0.00095844 | 0.00095844 | 0.00095844 | 0.0 | 0.01 Other | | 0.4399 | | | 5.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5878 ave 5878 max 5878 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35878 ave 35878 max 35878 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35878 Ave neighs/atom = 309.293 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 : 1056854 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1056854 -345.06784 -345.06784 -22.538955 492.03542 -461.23777 -98.414516 -345.06784 0 1056900 -345.06813 -345.06813 -7.3312781 -12.718189 -7.1215352 -2.1541103 -345.06813 0 1057000 -345.06813 -345.06813 0.75433606 0.46762597 2.5086135 -0.71323129 -345.06813 0 1057100 -345.06813 -345.06813 -2.1141198 -2.6625633 -1.4999397 -2.1798564 -345.06813 0 1057200 -345.06813 -345.06813 -0.16769747 0.17853979 0.20721354 -0.88884574 -345.06813 0 1057300 -345.06813 -345.06813 -4.7888782e-07 -0.00022644168 -0.00041754828 0.0006425533 -345.06813 0 1057400 -345.06813 -345.06813 -1.2331567e-05 -2.5385865e-05 1.3009295e-05 -2.4618132e-05 -345.06813 0 1057439 -345.06813 -345.06813 3.3343664e-07 -1.1583325e-06 5.1236357e-06 -2.9649934e-06 -345.06813 0 Loop time of 12.272 on 1 procs for 585 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -345.067838956 -345.068134758 -345.068134758 Force two-norm initial, final = 0.836716 7.54219e-09 Force max component initial, final = 0.603297 6.28421e-09 Final line search alpha, max atom move = 1 6.28421e-09 Iterations, force evaluations = 585 1170 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.221 | 11.221 | 11.221 | 0.0 | 91.43 Neigh | 0.19976 | 0.19976 | 0.19976 | 0.0 | 1.63 Comm | 0.27509 | 0.27509 | 0.27509 | 0.0 | 2.24 Output | 0.00025916 | 0.00025916 | 0.00025916 | 0.0 | 0.00 Modify | 0.0012958 | 0.0012958 | 0.0012958 | 0.0 | 0.01 Other | | 0.5748 | | | 4.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5878 ave 5878 max 5878 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35878 ave 35878 max 35878 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35878 Ave neighs/atom = 309.293 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 : 1057439 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1057439 -345.04848 -345.04848 32.1263 435.63989 -467.35091 128.08992 -345.04848 0 1057500 -345.0488 -345.0488 1.0809611 3.8712114 -2.0005368 1.3722088 -345.0488 0 1057600 -345.0488 -345.0488 -2.3795061 -3.8477839 -3.1580429 -0.13269152 -345.0488 0 1057700 -345.04881 -345.04881 -1.0678205 -4.0876227 -3.8889049 4.773066 -345.04881 0 1057800 -345.04881 -345.04881 0.015314759 -0.093183647 -0.086315926 0.22544385 -345.04881 0 1057900 -345.04881 -345.04881 -0.035722078 -0.012846012 -0.0054320975 -0.088888125 -345.04881 0 1058000 -345.04881 -345.04881 0.090392087 0.12508677 0.084258085 0.0618314 -345.04881 0 1058100 -345.04881 -345.04881 -0.046205952 -0.07907689 -0.059308293 -0.00023267255 -345.04881 0 1058200 -345.04881 -345.04881 0.019075026 0.010120604 0.023720808 0.023383667 -345.04881 0 1058300 -345.04881 -345.04881 5.4666179e-06 5.5913793e-06 8.351742e-06 2.4567325e-06 -345.04881 0 1058336 -345.04881 -345.04881 3.5314244e-06 1.9978757e-06 6.4158109e-07 7.9548164e-06 -345.04881 0 Loop time of 18.7952 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 = -345.048481008 -345.04880664 -345.04880664 Force two-norm initial, final = 0.80076 1.10968e-08 Force max component initial, final = 0.573017 9.75308e-09 Final line search alpha, max atom move = 1 9.75308e-09 Iterations, force evaluations = 897 1794 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.964 | 16.964 | 16.964 | 0.0 | 90.26 Neigh | 0.24714 | 0.24714 | 0.24714 | 0.0 | 1.31 Comm | 0.3684 | 0.3684 | 0.3684 | 0.0 | 1.96 Output | 0.00036597 | 0.00036597 | 0.00036597 | 0.0 | 0.00 Modify | 0.018279 | 0.018279 | 0.018279 | 0.0 | 0.10 Other | | 1.197 | | | 6.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5878 ave 5878 max 5878 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35878 ave 35878 max 35878 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35878 Ave neighs/atom = 309.293 Neighbor list builds = 34 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 : 1058336 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1058336 -344.98759 -344.98759 97.69068 340.03347 -447.93766 400.97623 -344.98759 0 1058400 -344.98879 -344.98879 6.3955901 6.0523105 13.932722 -0.79826217 -344.98879 0 1058500 -344.98882 -344.98882 0.71957961 0.13835743 1.6676786 0.35270283 -344.98882 0 1058600 -344.98882 -344.98882 0.86820413 1.0438297 0.7910291 0.76975358 -344.98882 0 1058700 -344.98882 -344.98882 -0.11177637 0.46794642 -1.8733732 1.0700976 -344.98882 0 1058800 -344.98882 -344.98882 -0.093847951 0.67838928 0.095614603 -1.0555477 -344.98882 0 1058900 -344.98882 -344.98882 -0.00079272234 0.0093689245 -0.0046147811 -0.0071323104 -344.98882 0 1058931 -344.98882 -344.98882 0.002953336 0.0015027871 0.0005922456 0.0067649752 -344.98882 0 Loop time of 12.6949 on 1 procs for 595 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -344.987591106 -344.988819256 -344.988819256 Force two-norm initial, final = 0.860051 9.10526e-06 Force max component initial, final = 0.549231 8.29395e-06 Final line search alpha, max atom move = 1 8.29395e-06 Iterations, force evaluations = 595 1190 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.327 | 11.327 | 11.327 | 0.0 | 89.23 Neigh | 0.45499 | 0.45499 | 0.45499 | 0.0 | 3.58 Comm | 0.2371 | 0.2371 | 0.2371 | 0.0 | 1.87 Output | 0.00025105 | 0.00025105 | 0.00025105 | 0.0 | 0.00 Modify | 0.017546 | 0.017546 | 0.017546 | 0.0 | 0.14 Other | | 0.6578 | | | 5.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5878 ave 5878 max 5878 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35878 ave 35878 max 35878 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35878 Ave neighs/atom = 309.293 Neighbor list builds = 60 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 : 1058931 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1058931 -344.88415 -344.88415 166.63153 216.0748 -405.0396 688.85939 -344.88415 0 1059000 -344.88725 -344.88725 -30.098841 -31.859842 -35.901276 -22.535405 -344.88725 0 1059100 -344.8873 -344.8873 -0.39526968 -0.048354104 -3.5357527 2.3982978 -344.8873 0 1059200 -344.8873 -344.8873 -3.306074 -3.3778106 -3.880536 -2.6598754 -344.8873 0 1059300 -344.8873 -344.8873 0.14700595 0.062878132 0.060284559 0.31785517 -344.8873 0 1059400 -344.8873 -344.8873 -0.0063946552 -0.006483141 -0.024991097 0.012290273 -344.8873 0 1059500 -344.8873 -344.8873 -0.00047466013 -0.01204205 0.0081548705 0.0024631986 -344.8873 0 1059600 -344.8873 -344.8873 0.0011021002 0.0013173108 0.00071924919 0.0012697406 -344.8873 0 1059700 -344.8873 -344.8873 -6.6029864e-08 -1.1465493e-06 -1.669606e-06 2.6180657e-06 -344.8873 0 1059800 -344.8873 -344.8873 2.2105201e-08 1.8969374e-09 3.1006392e-08 3.3412273e-08 -344.8873 0 1059822 -344.8873 -344.8873 2.6594942e-08 4.0156825e-08 -3.4123316e-09 4.3040334e-08 -344.8873 0 Loop time of 19.3338 on 1 procs for 891 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -344.884145368 -344.887303617 -344.887303617 Force two-norm initial, final = 1.04641 7.49996e-11 Force max component initial, final = 0.844713 5.27697e-11 Final line search alpha, max atom move = 1 5.27697e-11 Iterations, force evaluations = 891 1782 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.002 | 17.002 | 17.002 | 0.0 | 87.94 Neigh | 0.89701 | 0.89701 | 0.89701 | 0.0 | 4.64 Comm | 0.42826 | 0.42826 | 0.42826 | 0.0 | 2.22 Output | 0.00036454 | 0.00036454 | 0.00036454 | 0.0 | 0.00 Modify | 0.0020323 | 0.0020323 | 0.0020323 | 0.0 | 0.01 Other | | 1.005 | | | 5.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5880 ave 5880 max 5880 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35882 ave 35882 max 35882 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35882 Ave neighs/atom = 309.328 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 : 1059822 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1059822 -344.74328 -344.74328 227.29386 81.764849 -358.71685 958.83358 -344.74328 0 1059900 -344.74901 -344.74901 19.436912 4.4749715 41.821459 12.014304 -344.74901 0 1060000 -344.74908 -344.74908 0.94391904 2.2228141 -0.16031262 0.76925567 -344.74908 0 1060100 -344.74909 -344.74909 -2.0841943 -3.7713421 -1.722308 -0.7589329 -344.74909 0 1060200 -344.74909 -344.74909 -1.0161319 -1.2361371 -1.3208111 -0.49144767 -344.74909 0 1060300 -344.74909 -344.74909 0.029356046 -0.13523948 0.31110806 -0.087800444 -344.74909 0 1060400 -344.74909 -344.74909 0.031701634 0.17298608 -0.058258599 -0.019622577 -344.74909 0 1060500 -344.74909 -344.74909 0.0018662455 0.0015929344 -0.009204554 0.013210356 -344.74909 0 1060528 -344.74909 -344.74909 -0.0024390244 -0.0028600069 -0.0019960758 -0.0024609904 -344.74909 0 Loop time of 15.3154 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 = -344.743280974 -344.749088094 -344.749088094 Force two-norm initial, final = 1.30742 5.80139e-06 Force max component initial, final = 1.17596 3.50851e-06 Final line search alpha, max atom move = 1 3.50851e-06 Iterations, force evaluations = 706 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.635 | 13.635 | 13.635 | 0.0 | 89.03 Neigh | 0.66094 | 0.66094 | 0.66094 | 0.0 | 4.32 Comm | 0.21907 | 0.21907 | 0.21907 | 0.0 | 1.43 Output | 0.00030971 | 0.00030971 | 0.00030971 | 0.0 | 0.00 Modify | 0.0016592 | 0.0016592 | 0.0016592 | 0.0 | 0.01 Other | | 0.7983 | | | 5.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5881 ave 5881 max 5881 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35882 ave 35882 max 35882 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35882 Ave neighs/atom = 309.328 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 : 1060528 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1060528 -344.57482 -344.57482 286.83987 -43.819572 -300.3742 1204.7134 -344.57482 0 1060600 -344.58316 -344.58316 -39.362403 -34.988002 -80.648385 -2.4508208 -344.58316 0 1060700 -344.58334 -344.58334 -5.0722873 -2.375876 -2.0845774 -10.756409 -344.58334 0 1060800 -344.58335 -344.58335 -2.3914302 -1.0120035 -2.2026836 -3.9596034 -344.58335 0 1060900 -344.58335 -344.58335 1.6221607 2.0366047 3.4745093 -0.6446321 -344.58335 0 1061000 -344.58335 -344.58335 -0.24295093 -0.27691482 -0.19174927 -0.26018871 -344.58335 0 1061100 -344.58335 -344.58335 -0.0023367277 -0.0021956802 -0.0028365425 -0.0019779604 -344.58335 0 1061200 -344.58335 -344.58335 5.7578678e-06 -1.4555283e-05 -1.1916718e-05 4.3745604e-05 -344.58335 0 1061300 -344.58335 -344.58335 1.5108625e-08 1.5266369e-07 -8.984146e-08 -1.7496356e-08 -344.58335 0 1061400 -344.58335 -344.58335 3.5497992e-09 9.1861115e-09 8.2790366e-10 6.3538247e-10 -344.58335 0 1061426 -344.58335 -344.58335 3.6652717e-09 3.1854059e-09 6.1344659e-09 1.6759433e-09 -344.58335 0 Loop time of 19.1697 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 = -344.574815569 -344.583348061 -344.583348061 Force two-norm initial, final = 1.58312 1.06748e-11 Force max component initial, final = 1.47786 7.52846e-12 Final line search alpha, max atom move = 1 7.52846e-12 Iterations, force evaluations = 898 1796 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.278 | 17.278 | 17.278 | 0.0 | 90.13 Neigh | 0.66147 | 0.66147 | 0.66147 | 0.0 | 3.45 Comm | 0.38479 | 0.38479 | 0.38479 | 0.0 | 2.01 Output | 0.00041866 | 0.00041866 | 0.00041866 | 0.0 | 0.00 Modify | 0.0020635 | 0.0020635 | 0.0020635 | 0.0 | 0.01 Other | | 0.8429 | | | 4.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5890 ave 5890 max 5890 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35862 ave 35862 max 35862 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35862 Ave neighs/atom = 309.155 Neighbor list builds = 94 Dangerous builds = 61 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1061426 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1061426 -344.39037 -344.39037 318.11789 -149.35323 -248.83879 1352.5457 -344.39037 0 1061500 -344.40067 -344.40067 -29.072907 -12.174279 -41.019753 -34.024689 -344.40067 0 1061600 -344.40085 -344.40085 1.9155225 -0.10328334 5.4470502 0.40280068 -344.40085 0 1061700 -344.40085 -344.40085 -1.8424663 -0.24201158 -3.823839 -1.4615484 -344.40085 0 1061800 -344.40085 -344.40085 0.11165638 0.07107863 0.11619343 0.14769708 -344.40085 0 1061900 -344.40085 -344.40085 -0.03867241 -0.021138294 -0.03387825 -0.061000686 -344.40085 0 1062000 -344.40085 -344.40085 0.0066775069 0.0046506873 0.020322522 -0.0049406887 -344.40085 0 1062100 -344.40085 -344.40085 3.3986314e-05 -0.0004577931 -0.00012862106 0.0006883731 -344.40085 0 1062200 -344.40085 -344.40085 1.9437814e-07 1.7781544e-07 1.6648531e-07 2.3883366e-07 -344.40085 0 1062220 -344.40085 -344.40085 -4.5145761e-08 -8.7004888e-08 -6.5770744e-09 -4.1855321e-08 -344.40085 0 Loop time of 17.585 on 1 procs for 794 steps with 116 atoms 98.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -344.390373835 -344.400854529 -344.400854529 Force two-norm initial, final = 1.76354 1.24642e-10 Force max component initial, final = 1.6597 1.06819e-10 Final line search alpha, max atom move = 1 1.06819e-10 Iterations, force evaluations = 794 1588 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.689 | 15.689 | 15.689 | 0.0 | 89.22 Neigh | 0.70511 | 0.70511 | 0.70511 | 0.0 | 4.01 Comm | 0.28688 | 0.28688 | 0.28688 | 0.0 | 1.63 Output | 0.0003469 | 0.0003469 | 0.0003469 | 0.0 | 0.00 Modify | 0.0017517 | 0.0017517 | 0.0017517 | 0.0 | 0.01 Other | | 0.902 | | | 5.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5890 ave 5890 max 5890 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35830 ave 35830 max 35830 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35830 Ave neighs/atom = 308.879 Neighbor list builds = 107 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 : 1062220 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1062220 -344.20103 -344.20103 335.08186 -229.03487 -186.89897 1421.1794 -344.20103 0 1062300 -344.21208 -344.21208 -14.099964 12.650081 -36.458287 -18.491685 -344.21208 0 1062400 -344.21226 -344.21226 -6.5763749 -12.762508 -3.4747013 -3.4919158 -344.21226 0 1062500 -344.21226 -344.21226 -3.469485 -2.9155602 -3.5865696 -3.9063251 -344.21226 0 1062600 -344.21227 -344.21227 2.6613922 -0.10900745 1.1612102 6.931974 -344.21227 0 1062700 -344.21227 -344.21227 -0.048877587 -0.30361767 0.023988277 0.13299664 -344.21227 0 1062800 -344.21227 -344.21227 -0.029941268 0.098339815 -0.0048042443 -0.18335938 -344.21227 0 1062900 -344.21227 -344.21227 -0.068836372 -0.033218296 -0.049162822 -0.124128 -344.21227 0 1063000 -344.21227 -344.21227 -0.0065423668 -0.0034581291 -0.060287971 0.044119 -344.21227 0 1063100 -344.21227 -344.21227 -4.8642273e-05 8.1388187e-05 -7.1019102e-07 -0.00022660482 -344.21227 0 1063200 -344.21227 -344.21227 -6.9669764e-06 -9.3246564e-06 -4.0315796e-06 -7.5446933e-06 -344.21227 0 1063300 -344.21227 -344.21227 8.4799902e-08 3.372642e-08 1.3601161e-07 8.4661674e-08 -344.21227 0 1063400 -344.21227 -344.21227 1.5103293e-08 2.1702982e-08 7.5761528e-09 1.6030743e-08 -344.21227 0 1063403 -344.21227 -344.21227 1.2301052e-08 1.8263779e-08 3.0018229e-09 1.5637554e-08 -344.21227 0 Loop time of 26.6514 on 1 procs for 1183 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 = -344.201029016 -344.212266664 -344.212266664 Force two-norm initial, final = 1.8506 3.10105e-11 Force max component initial, final = 1.74453 2.24323e-11 Final line search alpha, max atom move = 1 2.24323e-11 Iterations, force evaluations = 1183 2366 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.75 | 23.75 | 23.75 | 0.0 | 89.11 Neigh | 0.95466 | 0.95466 | 0.95466 | 0.0 | 3.58 Comm | 0.56313 | 0.56313 | 0.56313 | 0.0 | 2.11 Output | 0.016775 | 0.016775 | 0.016775 | 0.0 | 0.06 Modify | 0.022963 | 0.022963 | 0.022963 | 0.0 | 0.09 Other | | 1.344 | | | 5.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5890 ave 5890 max 5890 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35786 ave 35786 max 35786 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35786 Ave neighs/atom = 308.5 Neighbor list builds = 126 Dangerous builds = 76 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1063403 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1063403 -344.01569 -344.01569 325.1171 -291.96837 -154.73936 1422.059 -344.01569 0 1063500 -344.02657 -344.02657 2.7480525 1.5236688 14.867562 -8.1470732 -344.02657 0 1063600 -344.02663 -344.02663 2.0131036 7.3589039 -8.1622991 6.8427058 -344.02663 0 1063700 -344.02664 -344.02664 1.2823056 1.7051838 2.4711977 -0.32946465 -344.02664 0 1063800 -344.02664 -344.02664 -1.1837892 0.57734034 -0.42533893 -3.703369 -344.02664 0 1063900 -344.02664 -344.02664 0.18970074 0.12146265 0.23326562 0.21437395 -344.02664 0 1064000 -344.02664 -344.02664 -0.0028642943 -0.06607137 0.29499909 -0.2375206 -344.02664 0 1064100 -344.02664 -344.02664 -0.027009835 -0.037281969 -0.0057752295 -0.037972305 -344.02664 0 1064146 -344.02664 -344.02664 9.4348117e-05 9.066527e-05 9.6691567e-05 9.5687515e-05 -344.02664 0 Loop time of 17.3518 on 1 procs for 743 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 = -344.015687505 -344.026636945 -344.026636945 Force two-norm initial, final = 1.85975 2.19027e-06 Force max component initial, final = 1.74627 5.76404e-07 Final line search alpha, max atom move = 1 5.76404e-07 Iterations, force evaluations = 743 1486 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.281 | 15.281 | 15.281 | 0.0 | 88.07 Neigh | 0.95591 | 0.95591 | 0.95591 | 0.0 | 5.51 Comm | 0.43628 | 0.43628 | 0.43628 | 0.0 | 2.51 Output | 0.020578 | 0.020578 | 0.020578 | 0.0 | 0.12 Modify | 0.0018644 | 0.0018644 | 0.0018644 | 0.0 | 0.01 Other | | 0.6563 | | | 3.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5890 ave 5890 max 5890 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35758 ave 35758 max 35758 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35758 Ave neighs/atom = 308.259 Neighbor list builds = 136 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 : 1064146 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1064146 -344.04029 -344.04029 -21.23925 1.2466569 35.898239 -100.86264 -344.04029 0 1064200 -344.04034 -344.04034 -1.4239233 15.399712 -7.4235849 -12.247897 -344.04034 0 1064300 -344.04034 -344.04034 -1.2802468 -1.4164589 -0.61340181 -1.8108796 -344.04034 0 1064400 -344.04034 -344.04034 0.95148952 1.2869686 1.3931952 0.17430482 -344.04034 0 1064500 -344.04035 -344.04035 -0.55059298 -0.36885075 0.54536652 -1.8282947 -344.04035 0 1064600 -344.04035 -344.04035 -0.029429032 0.10781735 -0.052951738 -0.14315271 -344.04035 0 1064700 -344.04035 -344.04035 0.022950494 0.03660776 0.029470794 0.0027729287 -344.04035 0 1064800 -344.04035 -344.04035 0.0083451223 -0.0067467606 -0.0051918557 0.036973983 -344.04035 0 1064900 -344.04035 -344.04035 -9.3002687e-05 -9.9720148e-05 -8.92846e-05 -9.0003314e-05 -344.04035 0 1065000 -344.04035 -344.04035 -1.3927654e-08 -1.9236145e-08 -1.3984664e-08 -8.5621517e-09 -344.04035 0 1065095 -344.04035 -344.04035 -6.2807091e-09 -6.3301454e-09 -7.9827053e-09 -4.5292765e-09 -344.04035 0 Loop time of 21.1398 on 1 procs for 949 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 = -344.040287167 -344.040345169 -344.040345169 Force two-norm initial, final = 0.136006 1.40493e-11 Force max component initial, final = 0.123906 9.80602e-12 Final line search alpha, max atom move = 1 9.80602e-12 Iterations, force evaluations = 949 1898 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.307 | 19.307 | 19.307 | 0.0 | 91.33 Neigh | 0.21449 | 0.21449 | 0.21449 | 0.0 | 1.01 Comm | 0.49016 | 0.49016 | 0.49016 | 0.0 | 2.32 Output | 0.00042892 | 0.00042892 | 0.00042892 | 0.0 | 0.00 Modify | 0.022957 | 0.022957 | 0.022957 | 0.0 | 0.11 Other | | 1.105 | | | 5.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5890 ave 5890 max 5890 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35774 ave 35774 max 35774 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35774 Ave neighs/atom = 308.397 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 : 1065095 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1065095 -343.85667 -343.85667 309.03425 -315.97815 -110.09469 1353.1756 -343.85667 0 1065100 -343.86313 -343.86313 -100.58391 59.445199 -226.46098 -134.73596 -343.86313 0 1065200 -343.86634 -343.86634 -23.987431 -131.22463 41.109712 18.152626 -343.86634 0 1065300 -343.86638 -343.86638 -0.4589646 -1.1337503 0.30794443 -0.55108793 -343.86638 0 1065400 -343.86638 -343.86638 0.69504373 1.2630279 2.0307495 -1.2086462 -343.86638 0 1065500 -343.86638 -343.86638 -0.05250357 -0.094866743 0.031753442 -0.09439741 -343.86638 0 1065600 -343.86638 -343.86638 0.03177099 0.076062937 0.05574407 -0.036494037 -343.86638 0 1065617 -343.86638 -343.86638 -0.0077078222 -0.032564891 -0.012482408 0.021923832 -343.86638 0 Loop time of 12.0189 on 1 procs for 522 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 = -343.856666895 -343.866381811 -343.866381811 Force two-norm initial, final = 1.77439 5.11186e-05 Force max component initial, final = 1.66228 4.00269e-05 Final line search alpha, max atom move = 1 4.00269e-05 Iterations, force evaluations = 522 1044 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.388 | 10.388 | 10.388 | 0.0 | 86.43 Neigh | 0.68124 | 0.68124 | 0.68124 | 0.0 | 5.67 Comm | 0.26673 | 0.26673 | 0.26673 | 0.0 | 2.22 Output | 0.00024295 | 0.00024295 | 0.00024295 | 0.0 | 0.00 Modify | 0.021873 | 0.021873 | 0.021873 | 0.0 | 0.18 Other | | 0.6606 | | | 5.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5890 ave 5890 max 5890 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35750 ave 35750 max 35750 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35750 Ave neighs/atom = 308.19 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 : 1065617 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1065617 -343.69978 -343.69978 278.79759 -331.90356 -80.431755 1248.7281 -343.69978 0 1065700 -343.7077 -343.7077 -20.528295 -11.052158 -59.381961 8.8492338 -343.7077 0 1065800 -343.70789 -343.70789 -6.5041137 -7.4679703 -0.15001577 -11.894355 -343.70789 0 1065900 -343.70789 -343.70789 0.2761925 0.11129512 0.19991705 0.51736533 -343.70789 0 1066000 -343.70789 -343.70789 0.2830175 0.25217702 0.30645487 0.2904206 -343.70789 0 1066100 -343.70789 -343.70789 0.090542713 0.061684808 0.0057886814 0.20415465 -343.70789 0 1066200 -343.70789 -343.70789 0.024235643 0.071846231 0.097875892 -0.097015192 -343.70789 0 1066300 -343.70789 -343.70789 -0.041699803 -0.060399122 -0.037679152 -0.027021135 -343.70789 0 1066400 -343.70789 -343.70789 -0.061104458 -0.10337456 -0.033097705 -0.046841108 -343.70789 0 1066483 -343.70789 -343.70789 -4.3127736e-05 0.00025442712 0.00058393285 -0.00096774318 -343.70789 0 Loop time of 20.0645 on 1 procs for 866 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 = -343.699782965 -343.707889702 -343.707889702 Force two-norm initial, final = 1.64654 1.4911e-06 Force max component initial, final = 1.53455 1.1891e-06 Final line search alpha, max atom move = 1 1.1891e-06 Iterations, force evaluations = 866 1732 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.765 | 17.765 | 17.765 | 0.0 | 88.54 Neigh | 0.94933 | 0.94933 | 0.94933 | 0.0 | 4.73 Comm | 0.32884 | 0.32884 | 0.32884 | 0.0 | 1.64 Output | 0.00033617 | 0.00033617 | 0.00033617 | 0.0 | 0.00 Modify | 0.0021284 | 0.0021284 | 0.0021284 | 0.0 | 0.01 Other | | 1.019 | | | 5.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5889 ave 5889 max 5889 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35743 ave 35743 max 35743 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35743 Ave neighs/atom = 308.129 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 : 1066483 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1066483 -343.56256 -343.56256 250.94249 -298.72894 -57.655748 1109.2122 -343.56256 0 1066500 -343.56788 -343.56788 -66.63425 -133.04948 4.7801054 -71.633376 -343.56788 0 1066600 -343.56884 -343.56884 24.165849 2.7032242 36.074127 33.720195 -343.56884 0 1066700 -343.56887 -343.56887 -0.53866413 -0.80399375 -1.5474139 0.73541522 -343.56887 0 1066800 -343.56887 -343.56887 0.16402992 0.57660398 0.16686729 -0.2513815 -343.56887 0 1066900 -343.56887 -343.56887 -0.010767978 -0.010360114 -0.0048428014 -0.017101018 -343.56887 0 1067000 -343.56887 -343.56887 0.076000477 0.080600775 0.11274767 0.034652986 -343.56887 0 1067100 -343.56887 -343.56887 0.00028471095 0.00030304068 0.00031225997 0.00023883222 -343.56887 0 1067200 -343.56887 -343.56887 -1.1849886e-05 -1.2487659e-05 -1.0676948e-05 -1.238505e-05 -343.56887 0 1067300 -343.56887 -343.56887 2.3261692e-08 4.096021e-08 1.2541447e-08 1.6283418e-08 -343.56887 0 1067385 -343.56887 -343.56887 -3.7524114e-09 -2.9916581e-09 -6.0809113e-09 -2.184665e-09 -343.56887 0 Loop time of 20.4474 on 1 procs for 902 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 = -343.562562253 -343.568868329 -343.568868329 Force two-norm initial, final = 1.46235 9.53577e-12 Force max component initial, final = 1.36358 7.47732e-12 Final line search alpha, max atom move = 1 7.47732e-12 Iterations, force evaluations = 902 1804 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.408 | 18.408 | 18.408 | 0.0 | 90.03 Neigh | 0.65034 | 0.65034 | 0.65034 | 0.0 | 3.18 Comm | 0.44135 | 0.44135 | 0.44135 | 0.0 | 2.16 Output | 0.00042701 | 0.00042701 | 0.00042701 | 0.0 | 0.00 Modify | 0.0024602 | 0.0024602 | 0.0024602 | 0.0 | 0.01 Other | | 0.9444 | | | 4.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5880 ave 5880 max 5880 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35735 ave 35735 max 35735 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35735 Ave neighs/atom = 308.06 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 : 1067385 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1067385 -343.44728 -343.44728 217.80556 -256.49469 -35.933242 945.8446 -343.44728 0 1067400 -343.45109 -343.45109 6.1697421 -11.632732 -11.95876 42.100719 -343.45109 0 1067500 -343.4518 -343.4518 -2.3982577 9.9105119 -0.6156313 -16.489654 -343.4518 0 1067600 -343.45181 -343.45181 -0.81568329 -0.83250342 -0.0039662798 -1.6105802 -343.45181 0 1067700 -343.45182 -343.45182 -1.3233768 -1.6678165 -2.0260765 -0.27623748 -343.45182 0 1067800 -343.45182 -343.45182 0.26948994 0.10711612 0.45754231 0.24381138 -343.45182 0 1067900 -343.45182 -343.45182 0.041872709 -0.084288927 0.01250271 0.19740434 -343.45182 0 1068000 -343.45182 -343.45182 0.077151888 0.12180647 0.022639879 0.087009312 -343.45182 0 1068100 -343.45182 -343.45182 -0.15819967 -0.12662195 -0.18100486 -0.16697221 -343.45182 0 1068200 -343.45182 -343.45182 -0.022764787 -0.017767369 -0.027384646 -0.023142347 -343.45182 0 1068300 -343.45182 -343.45182 -0.010202754 0.00093185955 -0.0080908794 -0.023449242 -343.45182 0 1068400 -343.45182 -343.45182 -0.02701657 -0.064230265 -0.035551298 0.018731852 -343.45182 0 1068500 -343.45182 -343.45182 0.00050066678 0.0053575446 0.0065113424 -0.010366887 -343.45182 0 1068600 -343.45182 -343.45182 7.08584e-06 6.101719e-06 6.6772379e-06 8.4785631e-06 -343.45182 0 1068700 -343.45182 -343.45182 1.509239e-08 2.7026663e-08 1.6512348e-09 1.6599272e-08 -343.45182 0 1068800 -343.45182 -343.45182 1.5191263e-08 -1.8464721e-09 3.6299741e-08 1.1120521e-08 -343.45182 0 Loop time of 32.0525 on 1 procs for 1415 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 = -343.447284641 -343.451815279 -343.451815279 Force two-norm initial, final = 1.24627 4.71766e-11 Force max component initial, final = 1.16312 4.46484e-11 Final line search alpha, max atom move = 1 4.46484e-11 Iterations, force evaluations = 1415 2830 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.84 | 28.84 | 28.84 | 0.0 | 89.98 Neigh | 0.86755 | 0.86755 | 0.86755 | 0.0 | 2.71 Comm | 0.64571 | 0.64571 | 0.64571 | 0.0 | 2.01 Output | 0.00064158 | 0.00064158 | 0.00064158 | 0.0 | 0.00 Modify | 0.0039749 | 0.0039749 | 0.0039749 | 0.0 | 0.01 Other | | 1.695 | | | 5.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5879 ave 5879 max 5879 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35738 ave 35738 max 35738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35738 Ave neighs/atom = 308.086 Neighbor list builds = 130 Dangerous builds = 84 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1068800 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1068800 -343.3553 -343.3553 175.00232 -210.60079 -24.141739 759.74948 -343.3553 0 1068900 -343.35819 -343.35819 -1.3322253 -1.7319011 5.6858143 -7.9505892 -343.35819 0 1069000 -343.35822 -343.35822 -0.43739779 -0.55159414 -0.73816761 -0.022431626 -343.35822 0 1069100 -343.35822 -343.35822 1.6097431 2.6144084 1.6755265 0.53929451 -343.35822 0 1069200 -343.35822 -343.35822 0.036726275 0.035484011 0.025711058 0.048983757 -343.35822 0 1069300 -343.35822 -343.35822 -0.0013942917 -0.0026705605 -0.0057079722 0.0041956576 -343.35822 0 1069400 -343.35822 -343.35822 -8.6284185e-05 0.00031979535 -0.00022975537 -0.00034889253 -343.35822 0 1069500 -343.35822 -343.35822 0.00013244743 0.00017057013 0.000121197 0.00010557514 -343.35822 0 1069600 -343.35822 -343.35822 -8.9875819e-09 2.621137e-09 4.6898873e-09 -3.427377e-08 -343.35822 0 1069629 -343.35822 -343.35822 1.3258772e-08 1.1155228e-08 3.8686421e-08 -1.0065332e-08 -343.35822 0 Loop time of 18.7649 on 1 procs for 829 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 = -343.355298066 -343.358217178 -343.358217178 Force two-norm initial, final = 1.00209 6.18916e-11 Force max component initial, final = 0.934545 4.7596e-11 Final line search alpha, max atom move = 1 4.7596e-11 Iterations, force evaluations = 829 1658 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.955 | 16.955 | 16.955 | 0.0 | 90.35 Neigh | 0.48034 | 0.48034 | 0.48034 | 0.0 | 2.56 Comm | 0.28876 | 0.28876 | 0.28876 | 0.0 | 1.54 Output | 0.00033927 | 0.00033927 | 0.00033927 | 0.0 | 0.00 Modify | 0.002018 | 0.002018 | 0.002018 | 0.0 | 0.01 Other | | 1.039 | | | 5.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5878 ave 5878 max 5878 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35766 ave 35766 max 35766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35766 Ave neighs/atom = 308.328 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 : 1069629 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1069629 -343.28764 -343.28764 123.02963 -167.08679 -15.467856 551.64354 -343.28764 0 1069700 -343.28918 -343.28918 13.985674 21.587602 16.255751 4.1136702 -343.28918 0 1069800 -343.28921 -343.28921 -4.9539951 -3.5121703 -4.5858868 -6.763928 -343.28921 0 1069900 -343.28921 -343.28921 -0.25446181 -0.046160389 -0.48377103 -0.233454 -343.28921 0 1070000 -343.28921 -343.28921 -0.19286361 0.27514957 -0.66016708 -0.19357332 -343.28921 0 1070100 -343.28921 -343.28921 0.046744941 0.21692182 -0.28187282 0.20518582 -343.28921 0 1070200 -343.28921 -343.28921 0.016170472 0.025908851 0.0045408279 0.018061737 -343.28921 0 1070300 -343.28921 -343.28921 0.0061527552 -0.0064594445 0.0079658234 0.016951887 -343.28921 0 1070400 -343.28921 -343.28921 -1.1826343e-05 -1.4056334e-05 -9.9037569e-06 -1.1518938e-05 -343.28921 0 1070480 -343.28921 -343.28921 1.8330468e-07 9.3109019e-08 1.8155991e-07 2.7524512e-07 -343.28921 0 Loop time of 19.3603 on 1 procs for 851 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 = -343.287637604 -343.289214112 -343.289214112 Force two-norm initial, final = 0.732846 4.26893e-10 Force max component initial, final = 0.678723 3.38642e-10 Final line search alpha, max atom move = 1 3.38642e-10 Iterations, force evaluations = 851 1702 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.266 | 17.266 | 17.266 | 0.0 | 89.18 Neigh | 0.60795 | 0.60795 | 0.60795 | 0.0 | 3.14 Comm | 0.44738 | 0.44738 | 0.44738 | 0.0 | 2.31 Output | 0.020637 | 0.020637 | 0.020637 | 0.0 | 0.11 Modify | 0.0021036 | 0.0021036 | 0.0021036 | 0.0 | 0.01 Other | | 1.017 | | | 5.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5878 ave 5878 max 5878 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35770 ave 35770 max 35770 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35770 Ave neighs/atom = 308.362 Neighbor list builds = 100 Dangerous builds = 58 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1070480 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1070480 -343.24476 -343.24476 82.685329 -96.766097 -5.9880157 350.8101 -343.24476 0 1070500 -343.24534 -343.24534 0.49346815 3.7348708 2.9429856 -5.197452 -343.24534 0 1070600 -343.24542 -343.24542 -2.6312703 -7.5180101 -2.5749762 2.1991754 -343.24542 0 1070700 -343.24542 -343.24542 1.9761049 0.86283474 1.188192 3.8772881 -343.24542 0 1070800 -343.24542 -343.24542 -0.12415769 -0.17308074 0.037720878 -0.23711321 -343.24542 0 1070900 -343.24542 -343.24542 0.014455756 -0.050503951 0.041373422 0.052497797 -343.24542 0 1071000 -343.24542 -343.24542 0.00094014001 0.0052741708 -0.00054741089 -0.0019063398 -343.24542 0 1071100 -343.24542 -343.24542 0.001782082 0.0027724242 0.00073154304 0.0018422789 -343.24542 0 1071200 -343.24542 -343.24542 0.00024875277 -0.00015678646 -5.8007339e-05 0.00096105212 -343.24542 0 1071300 -343.24542 -343.24542 -1.9963538e-08 -1.6220574e-08 -2.2884159e-08 -2.078588e-08 -343.24542 0 1071400 -343.24542 -343.24542 -1.4491622e-08 1.5801823e-08 -1.8610069e-08 -4.0666622e-08 -343.24542 0 1071401 -343.24542 -343.24542 4.873114e-09 9.081421e-09 -4.9954196e-11 5.5878752e-09 -343.24542 0 Loop time of 20.5666 on 1 procs for 921 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 = -343.24475729 -343.245420125 -343.245420125 Force two-norm initial, final = 0.463098 1.48375e-11 Force max component initial, final = 0.431701 1.11772e-11 Final line search alpha, max atom move = 1 1.11772e-11 Iterations, force evaluations = 921 1842 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.768 | 18.768 | 18.768 | 0.0 | 91.26 Neigh | 0.30536 | 0.30536 | 0.30536 | 0.0 | 1.48 Comm | 0.34671 | 0.34671 | 0.34671 | 0.0 | 1.69 Output | 0.00044513 | 0.00044513 | 0.00044513 | 0.0 | 0.00 Modify | 0.002223 | 0.002223 | 0.002223 | 0.0 | 0.01 Other | | 1.144 | | | 5.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5886 ave 5886 max 5886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35762 ave 35762 max 35762 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35762 Ave neighs/atom = 308.293 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 : 1071401 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1071401 -343.22691 -343.22691 39.972624 -40.654004 2.5105567 158.06132 -343.22691 0 1071500 -343.22705 -343.22705 0.067503135 -0.48361982 3.8765916 -3.1904624 -343.22705 0 1071600 -343.22705 -343.22705 0.59810357 -0.38577781 -0.3786666 2.5587551 -343.22705 0 1071700 -343.22705 -343.22705 -0.38984713 -1.419836 -0.53695719 0.78725175 -343.22705 0 1071800 -343.22705 -343.22705 -0.0053110827 -0.098208983 -0.0025752922 0.084851027 -343.22705 0 1071900 -343.22705 -343.22705 0.05034554 0.027321739 0.063080743 0.06063414 -343.22705 0 1072000 -343.22705 -343.22705 0.13099316 0.061100859 0.16170684 0.17017177 -343.22705 0 1072100 -343.22705 -343.22705 0.042406963 0.027007762 0.081146912 0.019066214 -343.22705 0 1072200 -343.22705 -343.22705 0.0034219389 -0.0044407939 0.012072125 0.0026344861 -343.22705 0 1072239 -343.22705 -343.22705 -0.012923839 -0.02346274 -0.0022427501 -0.013066027 -343.22705 0 Loop time of 18.8388 on 1 procs for 838 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 = -343.22691427 -343.227048923 -343.227048923 Force two-norm initial, final = 0.207725 3.38176e-05 Force max component initial, final = 0.19453 2.88783e-05 Final line search alpha, max atom move = 1 2.88783e-05 Iterations, force evaluations = 838 1676 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.226 | 17.226 | 17.226 | 0.0 | 91.44 Neigh | 0.2906 | 0.2906 | 0.2906 | 0.0 | 1.54 Comm | 0.43157 | 0.43157 | 0.43157 | 0.0 | 2.29 Output | 0.0003252 | 0.0003252 | 0.0003252 | 0.0 | 0.00 Modify | 0.022391 | 0.022391 | 0.022391 | 0.0 | 0.12 Other | | 0.8682 | | | 4.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5886 ave 5886 max 5886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35778 ave 35778 max 35778 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35778 Ave neighs/atom = 308.431 Neighbor list builds = 54 Dangerous builds = 34 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1072239 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1072239 -343.234 -343.234 -16.936857 12.90011 1.7757796 -65.48646 -343.234 0 1072300 -343.23403 -343.23403 1.7475221 2.2467062 0.48336344 2.5124968 -343.23403 0 1072400 -343.23403 -343.23403 -0.99011096 -2.4124804 -1.6278536 1.0700011 -343.23403 0 1072500 -343.23403 -343.23403 -0.33517619 -0.36270281 -0.46836557 -0.17446018 -343.23403 0 1072600 -343.23403 -343.23403 0.048662178 0.25349698 0.15335895 -0.2608694 -343.23403 0 1072700 -343.23403 -343.23403 0.00037196907 0.0026210374 -0.0029825083 0.0014773781 -343.23403 0 1072744 -343.23403 -343.23403 4.0534037e-05 -0.0008410334 0.00022514374 0.00073749178 -343.23403 0 Loop time of 11.2262 on 1 procs for 505 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 = -343.233995885 -343.23402919 -343.23402919 Force two-norm initial, final = 0.0862146 1.68758e-06 Force max component initial, final = 0.0806002 1.03511e-06 Final line search alpha, max atom move = 1 1.03511e-06 Iterations, force evaluations = 505 1010 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.26 | 10.26 | 10.26 | 0.0 | 91.40 Neigh | 0.18221 | 0.18221 | 0.18221 | 0.0 | 1.62 Comm | 0.17299 | 0.17299 | 0.17299 | 0.0 | 1.54 Output | 0.020583 | 0.020583 | 0.020583 | 0.0 | 0.18 Modify | 0.0012763 | 0.0012763 | 0.0012763 | 0.0 | 0.01 Other | | 0.5888 | | | 5.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5886 ave 5886 max 5886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35790 ave 35790 max 35790 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35790 Ave neighs/atom = 308.534 Neighbor list builds = 20 Dangerous builds = 12 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1072744 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1072744 -343.26607 -343.26607 -51.975826 75.605442 7.446036 -238.97895 -343.26607 0 1072800 -343.2664 -343.2664 -0.7338573 -12.99978 5.6502484 5.14796 -343.2664 0 1072900 -343.26642 -343.26642 0.01066567 -0.3609395 -0.20387519 0.5968117 -343.26642 0 1073000 -343.26642 -343.26642 0.45307893 0.70954234 0.43168461 0.21800984 -343.26642 0 1073100 -343.26642 -343.26642 -0.30389775 -0.78510966 -0.23463354 0.10804996 -343.26642 0 1073200 -343.26642 -343.26642 -0.1179882 -0.034861851 -0.42616278 0.10706002 -343.26642 0 1073300 -343.26642 -343.26642 -0.057680885 0.066293972 -0.16606224 -0.073274388 -343.26642 0 1073400 -343.26642 -343.26642 0.028304544 0.014879731 0.14310201 -0.073068115 -343.26642 0 1073500 -343.26642 -343.26642 -0.035851024 0.03861056 -0.020247993 -0.12591564 -343.26642 0 1073600 -343.26642 -343.26642 -0.012053258 -0.015053551 0.027735667 -0.048841891 -343.26642 0 1073700 -343.26642 -343.26642 -0.0014804385 0.02954431 -0.0072515478 -0.026734078 -343.26642 0 1073798 -343.26642 -343.26642 -0.0021188215 -0.0359552 0.0091738726 0.020424863 -343.26642 0 Loop time of 23.6786 on 1 procs for 1054 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 = -343.266069888 -343.266419596 -343.266419596 Force two-norm initial, final = 0.320098 5.40774e-05 Force max component initial, final = 0.294127 4.42474e-05 Final line search alpha, max atom move = 1 4.42474e-05 Iterations, force evaluations = 1054 2108 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.589 | 21.589 | 21.589 | 0.0 | 91.17 Neigh | 0.49945 | 0.49945 | 0.49945 | 0.0 | 2.11 Comm | 0.26865 | 0.26865 | 0.26865 | 0.0 | 1.13 Output | 0.00043058 | 0.00043058 | 0.00043058 | 0.0 | 0.00 Modify | 0.0026622 | 0.0026622 | 0.0026622 | 0.0 | 0.01 Other | | 1.319 | | | 5.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5869 ave 5869 max 5869 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35774 ave 35774 max 35774 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35774 Ave neighs/atom = 308.397 Neighbor list builds = 66 Dangerous builds = 39 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1073798 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1073798 -343.32287 -343.32287 -102.56595 128.84254 11.337041 -447.87744 -343.32287 0 1073800 -343.32296 -343.32296 -77.13271 -124.90471 -102.16029 -4.3331327 -343.32296 0 1073900 -343.32393 -343.32393 -11.227109 -10.625078 -18.976482 -4.0797684 -343.32393 0 1074000 -343.32395 -343.32395 0.24298555 2.0241687 -0.91423515 -0.38097688 -343.32395 0 1074100 -343.32395 -343.32395 -0.40616159 -0.8316964 -1.0142636 0.62747523 -343.32395 0 1074200 -343.32395 -343.32395 0.02577688 -0.037230311 0.28046903 -0.16590808 -343.32395 0 1074300 -343.32395 -343.32395 0.009129367 0.014841653 0.005941708 0.0066047398 -343.32395 0 1074344 -343.32395 -343.32395 -0.0012887701 -0.00062915793 -0.00051242411 -0.0027247281 -343.32395 0 Loop time of 12.6515 on 1 procs for 546 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 = -343.322867048 -343.32394831 -343.32394831 Force two-norm initial, final = 0.592485 4.23003e-06 Force max component initial, final = 0.551187 3.35331e-06 Final line search alpha, max atom move = 1 3.35331e-06 Iterations, force evaluations = 546 1092 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.482 | 11.482 | 11.482 | 0.0 | 90.76 Neigh | 0.49316 | 0.49316 | 0.49316 | 0.0 | 3.90 Comm | 0.21447 | 0.21447 | 0.21447 | 0.0 | 1.70 Output | 0.00024986 | 0.00024986 | 0.00024986 | 0.0 | 0.00 Modify | 0.0016317 | 0.0016317 | 0.0016317 | 0.0 | 0.01 Other | | 0.4596 | | | 3.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5870 ave 5870 max 5870 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35774 ave 35774 max 35774 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35774 Ave neighs/atom = 308.397 Neighbor list builds = 78 Dangerous builds = 43 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1074344 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1074344 -343.40408 -343.40408 -145.07059 185.18196 8.911125 -629.30484 -343.40408 0 1074400 -343.40621 -343.40621 18.393552 16.160819 3.5333816 35.486455 -343.40621 0 1074500 -343.40627 -343.40627 1.84011 1.7795164 3.6049593 0.13585431 -343.40627 0 1074600 -343.40627 -343.40627 -0.64415287 -0.88689729 -0.19233956 -0.85322174 -343.40627 0 1074700 -343.40628 -343.40628 0.094934861 0.243959 0.081454078 -0.040608492 -343.40628 0 1074800 -343.40628 -343.40628 -0.199895 -0.51297903 -0.12990043 0.043194445 -343.40628 0 1074900 -343.40628 -343.40628 -0.022194075 -0.039673241 -0.044237962 0.017328976 -343.40628 0 1075000 -343.40628 -343.40628 -0.022780424 0.03233188 -0.021572297 -0.079100853 -343.40628 0 1075100 -343.40628 -343.40628 -6.7621373e-05 -0.00084182573 -0.00012580086 0.00076476247 -343.40628 0 1075200 -343.40628 -343.40628 9.7152928e-05 0.00011668494 8.2621565e-05 9.2152274e-05 -343.40628 0 1075300 -343.40628 -343.40628 1.4309989e-05 5.8883683e-05 2.5410125e-05 -4.1363841e-05 -343.40628 0 1075310 -343.40628 -343.40628 -1.3835923e-06 -4.8140556e-07 -1.8517366e-06 -1.8176347e-06 -343.40628 0 Loop time of 21.7688 on 1 procs for 966 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 = -343.404083915 -343.406275033 -343.406275033 Force two-norm initial, final = 0.833931 3.96872e-09 Force max component initial, final = 0.77435 2.27818e-09 Final line search alpha, max atom move = 1 2.27818e-09 Iterations, force evaluations = 966 1932 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.779 | 19.779 | 19.779 | 0.0 | 90.86 Neigh | 0.52922 | 0.52922 | 0.52922 | 0.0 | 2.43 Comm | 0.42053 | 0.42053 | 0.42053 | 0.0 | 1.93 Output | 0.00041032 | 0.00041032 | 0.00041032 | 0.0 | 0.00 Modify | 0.0023355 | 0.0023355 | 0.0023355 | 0.0 | 0.01 Other | | 1.037 | | | 4.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5863 ave 5863 max 5863 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35752 ave 35752 max 35752 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35752 Ave neighs/atom = 308.207 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 : 1075310 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1075310 -343.5093 -343.5093 -183.56981 226.91883 25.907362 -803.53562 -343.5093 0 1075400 -343.51277 -343.51277 -46.106467 -19.593772 -65.983892 -52.741736 -343.51277 0 1075500 -343.51286 -343.51286 -7.9988191 7.4678978 -13.606388 -17.857967 -343.51286 0 1075600 -343.51287 -343.51287 0.36606066 -2.4081475 0.52748185 2.9788476 -343.51287 0 1075700 -343.51287 -343.51287 -0.52887491 -0.181015 -1.2077795 -0.19783021 -343.51287 0 1075800 -343.51287 -343.51287 -0.41289511 -0.078740197 -0.39153632 -0.7684088 -343.51287 0 1075900 -343.51287 -343.51287 -0.2431997 -0.43071563 -0.3078939 0.0090104218 -343.51287 0 1076000 -343.51287 -343.51287 -0.00054369939 0.020202552 -0.026370357 0.0045367067 -343.51287 0 1076090 -343.51287 -343.51287 -0.0024610879 -0.0021374805 -0.0022667282 -0.002979055 -343.51287 0 Loop time of 18.1389 on 1 procs for 780 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 = -343.509295367 -343.512868673 -343.512868673 Force two-norm initial, final = 1.06173 6.41084e-06 Force max component initial, final = 0.988527 3.6651e-06 Final line search alpha, max atom move = 1 3.6651e-06 Iterations, force evaluations = 780 1560 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.964 | 15.964 | 15.964 | 0.0 | 88.01 Neigh | 0.8849 | 0.8849 | 0.8849 | 0.0 | 4.88 Comm | 0.36057 | 0.36057 | 0.36057 | 0.0 | 1.99 Output | 0.00029945 | 0.00029945 | 0.00029945 | 0.0 | 0.00 Modify | 0.0032625 | 0.0032625 | 0.0032625 | 0.0 | 0.02 Other | | 0.9261 | | | 5.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5872 ave 5872 max 5872 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35760 ave 35760 max 35760 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35760 Ave neighs/atom = 308.276 Neighbor list builds = 130 Dangerous builds = 75 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1076090 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1076090 -343.63705 -343.63705 -226.52486 250.67237 38.673701 -968.92066 -343.63705 0 1076100 -343.64098 -343.64098 185.05702 507.21082 29.520787 18.439458 -343.64098 0 1076200 -343.64222 -343.64222 14.340687 14.308899 14.249194 14.463969 -343.64222 0 1076300 -343.64227 -343.64227 -4.716622 -6.1356064 -5.748514 -2.2657457 -343.64227 0 1076400 -343.64227 -343.64227 0.11470467 2.0520689 0.70724299 -2.4151979 -343.64227 0 1076500 -343.64227 -343.64227 -0.1012037 0.020532706 0.6433727 -0.9675165 -343.64227 0 1076600 -343.64227 -343.64227 0.4128646 0.28069481 0.32413123 0.63376776 -343.64227 0 1076700 -343.64227 -343.64227 -0.10594361 -0.17263684 -0.25971711 0.11452311 -343.64227 0 1076800 -343.64227 -343.64227 0.05177913 0.24629901 -0.14898406 0.058022443 -343.64227 0 1076900 -343.64227 -343.64227 0.0019321691 0.0042285428 -1.4375298e-06 0.0015694021 -343.64227 0 1077000 -343.64227 -343.64227 6.1775064e-07 -1.0582898e-06 -4.0082561e-06 6.9197978e-06 -343.64227 0 1077100 -343.64227 -343.64227 3.707487e-07 -2.7807989e-07 9.345833e-07 4.5574268e-07 -343.64227 0 1077148 -343.64227 -343.64227 3.4637818e-08 -3.3038771e-08 -3.4583937e-08 1.7153616e-07 -343.64227 0 Loop time of 24.9732 on 1 procs for 1058 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 = -343.637047581 -343.642272952 -343.642272952 Force two-norm initial, final = 1.2729 2.20056e-10 Force max component initial, final = 1.19168 2.10988e-10 Final line search alpha, max atom move = 1 2.10988e-10 Iterations, force evaluations = 1058 2116 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.513 | 21.513 | 21.513 | 0.0 | 86.14 Neigh | 1.6826 | 1.6826 | 1.6826 | 0.0 | 6.74 Comm | 0.45341 | 0.45341 | 0.45341 | 0.0 | 1.82 Output | 0.00046754 | 0.00046754 | 0.00046754 | 0.0 | 0.00 Modify | 0.0024972 | 0.0024972 | 0.0024972 | 0.0 | 0.01 Other | | 1.322 | | | 5.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5881 ave 5881 max 5881 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35752 ave 35752 max 35752 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35752 Ave neighs/atom = 308.207 Neighbor list builds = 218 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 : 1077148 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1077148 -343.78547 -343.78547 -247.6481 296.31721 59.22603 -1098.4875 -343.78547 0 1077200 -343.79206 -343.79206 -89.169878 -70.66215 -126.56227 -70.285213 -343.79206 0 1077300 -343.79235 -343.79235 1.4720502 -1.4477747 4.929767 0.93415841 -343.79235 0 1077400 -343.79235 -343.79235 -0.85826632 -0.28783643 -1.0514817 -1.2354809 -343.79235 0 1077500 -343.79235 -343.79235 0.41035171 -0.74652039 -0.47742327 2.4549988 -343.79235 0 1077600 -343.79235 -343.79235 0.003086386 -0.29478956 0.23072245 0.073326273 -343.79235 0 1077700 -343.79235 -343.79235 0.00081525172 0.00067693659 0.0044027739 -0.0026339553 -343.79235 0 1077800 -343.79235 -343.79235 2.2529797e-06 -7.4973153e-06 4.4278619e-06 9.8283925e-06 -343.79235 0 1077900 -343.79235 -343.79235 -1.3023191e-07 -1.2963936e-06 1.9341663e-07 7.1228123e-07 -343.79235 0 1078000 -343.79235 -343.79235 -2.0414749e-09 -8.5199794e-09 1.54537e-08 -1.3058145e-08 -343.79235 0 1078100 -343.79235 -343.79235 -3.0900034e-10 -1.7045063e-09 5.010338e-11 7.2740184e-10 -343.79235 0 1078125 -343.79235 -343.79235 -2.6588645e-09 -5.5898977e-09 -1.7733299e-09 -6.1336597e-10 -343.79235 0 Loop time of 22.3297 on 1 procs for 977 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 = -343.785468809 -343.792353949 -343.792353949 Force two-norm initial, final = 1.44801 7.51669e-12 Force max component initial, final = 1.35061 6.8693e-12 Final line search alpha, max atom move = 1 6.8693e-12 Iterations, force evaluations = 977 1954 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.157 | 20.157 | 20.157 | 0.0 | 90.27 Neigh | 0.8166 | 0.8166 | 0.8166 | 0.0 | 3.66 Comm | 0.31371 | 0.31371 | 0.31371 | 0.0 | 1.40 Output | 0.00039792 | 0.00039792 | 0.00039792 | 0.0 | 0.00 Modify | 0.0022409 | 0.0022409 | 0.0022409 | 0.0 | 0.01 Other | | 1.039 | | | 4.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5881 ave 5881 max 5881 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35763 ave 35763 max 35763 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35763 Ave neighs/atom = 308.302 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 : 1078125 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1078125 -343.95139 -343.95139 -275.06954 292.447 83.593791 -1201.2494 -343.95139 0 1078200 -343.95962 -343.95962 -15.569153 -47.014365 14.694436 -14.387531 -343.95962 0 1078300 -343.95982 -343.95982 -4.0121653 -9.773431 -9.5702447 7.3071796 -343.95982 0 1078400 -343.95984 -343.95984 0.4807103 0.048480316 1.9297318 -0.53608117 -343.95984 0 1078500 -343.95984 -343.95984 0.021971112 -0.28485789 -0.19057604 0.54134727 -343.95984 0 1078600 -343.95984 -343.95984 -0.015945034 -0.002372324 -0.094455045 0.048992268 -343.95984 0 1078700 -343.95984 -343.95984 -0.055292001 -0.081548966 -0.02252276 -0.061804277 -343.95984 0 1078800 -343.95984 -343.95984 -0.0058090546 0.019123151 -0.0090334689 -0.027516846 -343.95984 0 1078900 -343.95984 -343.95984 0.00011267796 -0.001118374 -0.00062056602 0.0020769739 -343.95984 0 1079000 -343.95984 -343.95984 2.7328781e-06 -1.5850051e-06 2.5819299e-05 -1.6035659e-05 -343.95984 0 1079100 -343.95984 -343.95984 1.8236947e-09 7.0848697e-09 2.1074176e-08 -2.2687962e-08 -343.95984 0 1079181 -343.95984 -343.95984 4.2973497e-09 1.0027356e-08 8.4080852e-09 -5.5433919e-09 -343.95984 0 Loop time of 24.2363 on 1 procs for 1056 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 = -343.951385012 -343.95983795 -343.95983795 Force two-norm initial, final = 1.57602 3.39548e-11 Force max component initial, final = 1.47645 1.23176e-11 Final line search alpha, max atom move = 1 1.23176e-11 Iterations, force evaluations = 1056 2112 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.22 | 21.22 | 21.22 | 0.0 | 87.56 Neigh | 1.2489 | 1.2489 | 1.2489 | 0.0 | 5.15 Comm | 0.53522 | 0.53522 | 0.53522 | 0.0 | 2.21 Output | 0.00036597 | 0.00036597 | 0.00036597 | 0.0 | 0.00 Modify | 0.023177 | 0.023177 | 0.023177 | 0.0 | 0.10 Other | | 1.208 | | | 4.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5881 ave 5881 max 5881 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35803 ave 35803 max 35803 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35803 Ave neighs/atom = 308.647 Neighbor list builds = 169 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 : 1079181 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1079181 -344.13022 -344.13022 -291.62942 275.58887 114.20467 -1264.6818 -344.13022 0 1079200 -344.13821 -344.13821 -94.887488 -121.70084 -237.58992 74.628296 -344.13821 0 1079300 -344.13982 -344.13982 -6.6542556 -5.9632 -20.593536 6.5939687 -344.13982 0 1079400 -344.13985 -344.13985 1.3164916 0.76047638 1.5291662 1.6598324 -344.13985 0 1079500 -344.13985 -344.13985 -0.90222839 -1.1120686 -1.056021 -0.53859554 -344.13985 0 1079600 -344.13985 -344.13985 0.82827043 0.42959112 0.90874292 1.1464773 -344.13985 0 1079700 -344.13985 -344.13985 0.064735779 -0.008551583 -0.045424624 0.24818354 -344.13985 0 1079800 -344.13985 -344.13985 -0.00010838128 0.0017535306 -0.040389706 0.038311031 -344.13985 0 1079830 -344.13985 -344.13985 0.057203802 0.10134297 0.047504373 0.022764066 -344.13985 0 Loop time of 15.0774 on 1 procs for 649 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 = -344.130216021 -344.139850712 -344.139850712 Force two-norm initial, final = 1.65375 0.000143214 Force max component initial, final = 1.55384 0.00012444 Final line search alpha, max atom move = 1 0.00012444 Iterations, force evaluations = 649 1298 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.902 | 12.902 | 12.902 | 0.0 | 85.57 Neigh | 1.0248 | 1.0248 | 1.0248 | 0.0 | 6.80 Comm | 0.35732 | 0.35732 | 0.35732 | 0.0 | 2.37 Output | 0.00028729 | 0.00028729 | 0.00028729 | 0.0 | 0.00 Modify | 0.0014071 | 0.0014071 | 0.0014071 | 0.0 | 0.01 Other | | 0.7916 | | | 5.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5873 ave 5873 max 5873 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35807 ave 35807 max 35807 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35807 Ave neighs/atom = 308.681 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 : 1079830 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1079830 -344.31554 -344.31554 -297.10514 233.56014 147.08434 -1271.9599 -344.31554 0 1079900 -344.32551 -344.32551 20.918478 -23.793679 76.091225 10.457887 -344.32551 0 1080000 -344.32567 -344.32567 -1.3807495 -3.231976 -1.4091242 0.49885173 -344.32567 0 1080100 -344.32568 -344.32568 -0.21561767 -1.4477889 -0.99345782 1.7943937 -344.32568 0 1080200 -344.32568 -344.32568 0.42792914 2.1535121 1.1507638 -2.0204884 -344.32568 0 1080300 -344.32568 -344.32568 -0.44732051 -0.026252887 0.085521895 -1.4012305 -344.32568 0 1080400 -344.32568 -344.32568 0.069122622 0.030066242 0.094625701 0.082675921 -344.32568 0 1080500 -344.32568 -344.32568 0.26232118 0.19066519 0.31632866 0.27996969 -344.32568 0 1080600 -344.32568 -344.32568 -0.00047970094 0.00094262244 0.00032726578 -0.002708991 -344.32568 0 1080697 -344.32568 -344.32568 -1.5809163e-07 -1.2834054e-07 -1.1313282e-07 -2.3280153e-07 -344.32568 0 Loop time of 20.0141 on 1 procs for 867 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 = -344.315543528 -344.325681979 -344.325681979 Force two-norm initial, final = 1.65848 4.21902e-10 Force max component initial, final = 1.56218 2.85974e-10 Final line search alpha, max atom move = 1 2.85974e-10 Iterations, force evaluations = 867 1734 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.208 | 17.208 | 17.208 | 0.0 | 85.98 Neigh | 1.1216 | 1.1216 | 1.1216 | 0.0 | 5.60 Comm | 0.39413 | 0.39413 | 0.39413 | 0.0 | 1.97 Output | 0.00032306 | 0.00032306 | 0.00032306 | 0.0 | 0.00 Modify | 0.022305 | 0.022305 | 0.022305 | 0.0 | 0.11 Other | | 1.268 | | | 6.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5881 ave 5881 max 5881 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35827 ave 35827 max 35827 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35827 Ave neighs/atom = 308.853 Neighbor list builds = 135 Dangerous builds = 86 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1080697 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1080697 -344.49889 -344.49889 -291.37579 162.51628 192.16518 -1228.8088 -344.49889 0 1080700 -344.50255 -344.50255 -1001.5641 -1887.5833 -1482.1629 365.05379 -344.50255 0 1080800 -344.50858 -344.50858 -78.375145 -150.45257 -28.584511 -56.088356 -344.50858 0 1080900 -344.50866 -344.50866 1.4976004 3.6992156 0.86877352 -0.075188057 -344.50866 0 1081000 -344.50866 -344.50866 -0.82182152 -0.52677178 -1.2729024 -0.66579034 -344.50866 0 1081100 -344.50866 -344.50866 -0.30772583 -0.65448044 -0.71690484 0.4482078 -344.50866 0 1081200 -344.50866 -344.50866 0.25302862 0.29032718 0.29066552 0.17809314 -344.50866 0 1081300 -344.50866 -344.50866 -0.00078709921 -0.047122009 -0.002636397 0.047397108 -344.50866 0 1081400 -344.50866 -344.50866 0.00253666 0.012286884 0.0012789439 -0.0059558473 -344.50866 0 1081500 -344.50866 -344.50866 1.3907646e-05 0.0002164186 -0.00020395511 2.9259447e-05 -344.50866 0 1081600 -344.50866 -344.50866 1.1314666e-07 -1.4854515e-06 -1.1569856e-06 2.981877e-06 -344.50866 0 1081700 -344.50866 -344.50866 5.3215472e-09 -1.1990359e-08 2.9858851e-08 -1.9038504e-09 -344.50866 0 1081731 -344.50866 -344.50866 2.1826167e-09 -1.7234798e-09 -2.2733779e-09 1.0544708e-08 -344.50866 0 Loop time of 22.7518 on 1 procs for 1034 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 = -344.498887663 -344.50866417 -344.50866417 Force two-norm initial, final = 1.59965 1.54531e-11 Force max component initial, final = 1.50861 1.29485e-11 Final line search alpha, max atom move = 1 1.29485e-11 Iterations, force evaluations = 1034 2068 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.148 | 20.148 | 20.148 | 0.0 | 88.56 Neigh | 0.78873 | 0.78873 | 0.78873 | 0.0 | 3.47 Comm | 0.5156 | 0.5156 | 0.5156 | 0.0 | 2.27 Output | 0.0004549 | 0.0004549 | 0.0004549 | 0.0 | 0.00 Modify | 0.043411 | 0.043411 | 0.043411 | 0.0 | 0.19 Other | | 1.256 | | | 5.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5880 ave 5880 max 5880 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35850 ave 35850 max 35850 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35850 Ave neighs/atom = 309.052 Neighbor list builds = 125 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 : 1081731 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1081731 -344.67021 -344.67021 -264.31364 80.01186 247.98603 -1120.9388 -344.67021 0 1081800 -344.6783 -344.6783 -16.670539 -69.292452 -26.324756 45.60559 -344.6783 0 1081900 -344.67858 -344.67858 -1.3184251 9.9217415 -7.0459922 -6.8310248 -344.67858 0 1082000 -344.6786 -344.6786 0.40273466 0.44474082 0.51271214 0.25075102 -344.6786 0 1082100 -344.6786 -344.6786 -1.2724507 -1.0997603 -0.12711755 -2.5904741 -344.6786 0 1082200 -344.6786 -344.6786 0.29158245 0.31952063 0.59516538 -0.039938648 -344.6786 0 1082300 -344.6786 -344.6786 -0.017450974 -0.02203208 -0.07537338 0.045052536 -344.6786 0 1082400 -344.6786 -344.6786 0.00062930401 5.3642157e-05 0.0011300075 0.0007042624 -344.6786 0 1082500 -344.6786 -344.6786 1.602748e-07 -1.4584392e-06 1.365335e-06 5.7392858e-07 -344.6786 0 1082600 -344.6786 -344.6786 1.6252768e-08 1.3604795e-08 1.2463096e-08 2.2690411e-08 -344.6786 0 1082646 -344.6786 -344.6786 4.6433177e-09 4.2853666e-09 3.543058e-09 6.1015284e-09 -344.6786 0 Loop time of 20.8841 on 1 procs for 915 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 = -344.670213457 -344.678603993 -344.678603993 Force two-norm initial, final = 1.46806 1.24305e-11 Force max component initial, final = 1.37569 7.48983e-12 Final line search alpha, max atom move = 1 7.48983e-12 Iterations, force evaluations = 915 1830 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.145 | 18.145 | 18.145 | 0.0 | 86.88 Neigh | 1.2069 | 1.2069 | 1.2069 | 0.0 | 5.78 Comm | 0.35211 | 0.35211 | 0.35211 | 0.0 | 1.69 Output | 0.00037813 | 0.00037813 | 0.00037813 | 0.0 | 0.00 Modify | 0.022656 | 0.022656 | 0.022656 | 0.0 | 0.11 Other | | 1.157 | | | 5.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5879 ave 5879 max 5879 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35906 ave 35906 max 35906 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35906 Ave neighs/atom = 309.534 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 : 1082646 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1082646 -344.81827 -344.81827 -225.28943 -28.204802 298.154 -945.8175 -344.81827 0 1082700 -344.82401 -344.82401 -76.909754 80.520794 -283.62767 -27.622389 -344.82401 0 1082800 -344.82444 -344.82444 7.2358723 -3.5670338 13.154232 12.120419 -344.82444 0 1082900 -344.82445 -344.82445 1.2683505 1.262763 3.3811394 -0.83885085 -344.82445 0 1083000 -344.82445 -344.82445 1.8529783 2.5538611 1.2117616 1.793312 -344.82445 0 1083100 -344.82445 -344.82445 -0.078657307 0.086494241 -0.026770948 -0.29569521 -344.82445 0 1083200 -344.82445 -344.82445 0.23906101 -0.0067488781 0.65762759 0.066304316 -344.82445 0 1083300 -344.82445 -344.82445 0.14975913 0.48192261 -0.012012195 -0.020633013 -344.82445 0 1083400 -344.82445 -344.82445 0.0090165903 -0.01609505 0.022737765 0.020407055 -344.82445 0 1083500 -344.82445 -344.82445 -0.00080753802 0.0048504145 -0.0095974887 0.0023244601 -344.82445 0 1083600 -344.82445 -344.82445 0.0011863241 0.0030074954 -0.0012759888 0.0018274656 -344.82445 0 1083700 -344.82445 -344.82445 0.00081131227 0.0047823955 -0.0045030458 0.0021545871 -344.82445 0 1083800 -344.82445 -344.82445 7.9636462e-06 7.4490812e-06 8.3732657e-06 8.0685917e-06 -344.82445 0 1083871 -344.82445 -344.82445 2.7936109e-08 2.5283177e-08 6.1668325e-08 -3.1431752e-09 -344.82445 0 Loop time of 26.3774 on 1 procs for 1225 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 = -344.818270258 -344.824452511 -344.824452511 Force two-norm initial, final = 1.26486 9.37493e-11 Force max component initial, final = 1.16041 7.5629e-11 Final line search alpha, max atom move = 1 7.5629e-11 Iterations, force evaluations = 1225 2450 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.586 | 23.586 | 23.586 | 0.0 | 89.42 Neigh | 0.89243 | 0.89243 | 0.89243 | 0.0 | 3.38 Comm | 0.54309 | 0.54309 | 0.54309 | 0.0 | 2.06 Output | 0.00050974 | 0.00050974 | 0.00050974 | 0.0 | 0.00 Modify | 0.043622 | 0.043622 | 0.043622 | 0.0 | 0.17 Other | | 1.312 | | | 4.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5878 ave 5878 max 5878 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35978 ave 35978 max 35978 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35978 Ave neighs/atom = 310.155 Neighbor list builds = 132 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 : 1083871 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1083871 -344.93257 -344.93257 -177.66973 -152.78218 349.80011 -730.02713 -344.93257 0 1083900 -344.93598 -344.93598 -6.8585994 -13.677083 -24.452592 17.553877 -344.93598 0 1084000 -344.93628 -344.93628 7.4694355 -1.2289046 0.14512239 23.492089 -344.93628 0 1084100 -344.9363 -344.9363 0.087848745 0.41858022 0.049296085 -0.20433007 -344.9363 0 1084200 -344.93631 -344.93631 0.087486305 -0.12505399 0.38630813 0.0012047755 -344.93631 0 1084300 -344.93631 -344.93631 -0.57336148 -0.4905407 -0.60040147 -0.62914226 -344.93631 0 1084400 -344.93631 -344.93631 -0.0094026725 -0.0037124622 0.04083253 -0.065328086 -344.93631 0 1084500 -344.93631 -344.93631 -0.00059669618 -0.0013449596 -0.0001077777 -0.00033735123 -344.93631 0 1084600 -344.93631 -344.93631 -2.388664e-07 -2.39485e-07 -2.6781098e-07 -2.0930324e-07 -344.93631 0 1084700 -344.93631 -344.93631 -3.6190763e-08 -7.0965236e-08 -2.0555039e-08 -1.7052016e-08 -344.93631 0 1084736 -344.93631 -344.93631 -6.5098432e-09 -1.3675282e-08 3.5995766e-09 -9.4538244e-09 -344.93631 0 Loop time of 19.2374 on 1 procs for 865 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -344.932570762 -344.936305882 -344.936305882 Force two-norm initial, final = 1.04487 2.40843e-11 Force max component initial, final = 0.895429 1.67713e-11 Final line search alpha, max atom move = 1 1.67713e-11 Iterations, force evaluations = 865 1730 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.669 | 16.669 | 16.669 | 0.0 | 86.65 Neigh | 1.3215 | 1.3215 | 1.3215 | 0.0 | 6.87 Comm | 0.33418 | 0.33418 | 0.33418 | 0.0 | 1.74 Output | 0.0004096 | 0.0004096 | 0.0004096 | 0.0 | 0.00 Modify | 0.0020843 | 0.0020843 | 0.0020843 | 0.0 | 0.01 Other | | 0.9103 | | | 4.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5886 ave 5886 max 5886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 36014 ave 36014 max 36014 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 36014 Ave neighs/atom = 310.466 Neighbor list builds = 188 Dangerous builds = 123 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1084736 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1084736 -345.00629 -345.00629 -103.38511 -270.66247 412.90677 -452.39963 -345.00629 0 1084800 -345.00785 -345.00785 -12.608558 -15.831144 -7.8322984 -14.162232 -345.00785 0 1084900 -345.00789 -345.00789 -1.0645777 -1.2830303 -0.83097667 -1.0797261 -345.00789 0 1085000 -345.00789 -345.00789 -5.3620118 -5.9193344 -3.3206124 -6.8460885 -345.00789 0 1085100 -345.00789 -345.00789 0.17048381 0.21574641 0.15300955 0.14269546 -345.00789 0 1085200 -345.00789 -345.00789 0.1196141 -0.13094807 0.43970978 0.050080603 -345.00789 0 1085300 -345.00789 -345.00789 0.08591648 0.20621712 -0.025669847 0.077202171 -345.00789 0 1085400 -345.00789 -345.00789 -0.030916987 0.11405551 -0.067603335 -0.13920313 -345.00789 0 1085500 -345.00789 -345.00789 -0.017583345 -0.014060901 -0.049311263 0.01062213 -345.00789 0 1085600 -345.00789 -345.00789 0.0007745985 -0.001190388 0.00076483638 0.0027493471 -345.00789 0 1085700 -345.00789 -345.00789 -7.9529663e-05 -1.5168843e-05 -0.0016849181 0.001461498 -345.00789 0 1085800 -345.00789 -345.00789 -4.657872e-08 -8.4133508e-07 -1.3679981e-07 8.3839873e-07 -345.00789 0 1085900 -345.00789 -345.00789 -1.6093569e-07 -1.455394e-07 -6.6159349e-08 -2.7110834e-07 -345.00789 0 1085988 -345.00789 -345.00789 7.9773963e-09 2.1237635e-08 -1.1713421e-08 1.4407974e-08 -345.00789 0 Loop time of 26.4153 on 1 procs for 1252 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -345.006288155 -345.007893764 -345.007893764 Force two-norm initial, final = 0.839066 3.49209e-11 Force max component initial, final = 0.554792 2.60459e-11 Final line search alpha, max atom move = 1 2.60459e-11 Iterations, force evaluations = 1252 2504 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.958 | 23.958 | 23.958 | 0.0 | 90.70 Neigh | 0.4748 | 0.4748 | 0.4748 | 0.0 | 1.80 Comm | 0.5844 | 0.5844 | 0.5844 | 0.0 | 2.21 Output | 0.00054216 | 0.00054216 | 0.00054216 | 0.0 | 0.00 Modify | 0.003046 | 0.003046 | 0.003046 | 0.0 | 0.01 Other | | 1.394 | | | 5.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5886 ave 5886 max 5886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 36054 ave 36054 max 36054 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 36054 Ave neighs/atom = 310.81 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 : 1085988 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1085988 -345.03794 -345.03794 -44.509968 -383.32026 439.37721 -189.58685 -345.03794 0 1086000 -345.03832 -345.03832 -24.060595 -2.7596053 -25.315696 -44.106485 -345.03832 0 1086100 -345.03838 -345.03838 -17.697332 -10.724102 -16.464138 -25.903757 -345.03838 0 1086200 -345.03838 -345.03838 -0.41717624 -0.76232799 -0.15266558 -0.33653514 -345.03838 0 1086300 -345.03838 -345.03838 0.31321334 0.54212563 0.071764366 0.32575003 -345.03838 0 1086400 -345.03838 -345.03838 0.0067386161 0.010343243 -0.011655035 0.02152764 -345.03838 0 1086500 -345.03838 -345.03838 0.00022082057 -3.8500482e-05 2.7868956e-05 0.00067309324 -345.03838 0 1086600 -345.03838 -345.03838 1.8420477e-05 -0.00012071547 0.00011306962 6.290728e-05 -345.03838 0 1086700 -345.03838 -345.03838 2.9111563e-08 -5.7515522e-06 5.6839847e-06 1.5490226e-07 -345.03838 0 1086743 -345.03838 -345.03838 2.5397004e-08 -2.7706324e-07 -2.1103962e-07 5.6429386e-07 -345.03838 0 Loop time of 15.9877 on 1 procs for 755 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -345.037935796 -345.038383556 -345.038383556 Force two-norm initial, final = 0.755789 9.06734e-10 Force max component initial, final = 0.538761 6.91966e-10 Final line search alpha, max atom move = 1 6.91966e-10 Iterations, force evaluations = 755 1510 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.477 | 14.477 | 14.477 | 0.0 | 90.55 Neigh | 0.50404 | 0.50404 | 0.50404 | 0.0 | 3.15 Comm | 0.23521 | 0.23521 | 0.23521 | 0.0 | 1.47 Output | 0.00033927 | 0.00033927 | 0.00033927 | 0.0 | 0.00 Modify | 0.0018201 | 0.0018201 | 0.0018201 | 0.0 | 0.01 Other | | 0.7697 | | | 4.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5886 ave 5886 max 5886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 36054 ave 36054 max 36054 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 36054 Ave neighs/atom = 310.81 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 : 1086743 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1086743 -345.03193 -345.03193 1.8080047 -483.11481 450.16593 38.372892 -345.03193 0 1086800 -345.03216 -345.03216 -0.089814336 0.90691202 -1.4857029 0.30934786 -345.03216 0 1086900 -345.03216 -345.03216 -0.48273256 -0.058967879 -0.495797 -0.89343281 -345.03216 0 1087000 -345.03216 -345.03216 -0.027389881 0.42908803 -0.21909666 -0.29216102 -345.03216 0 1087100 -345.03216 -345.03216 0.0022350606 -0.04113472 0.013292524 0.034547377 -345.03216 0 1087200 -345.03216 -345.03216 0.077085792 -0.063393459 0.089765074 0.20488576 -345.03216 0 1087222 -345.03216 -345.03216 -0.0042940424 -0.0039825444 -0.023484924 0.014585341 -345.03216 0 Loop time of 10.0129 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 = -345.031926184 -345.03215864 -345.03215864 Force two-norm initial, final = 0.811495 4.20945e-05 Force max component initial, final = 0.592365 2.87861e-05 Final line search alpha, max atom move = 1 2.87861e-05 Iterations, force evaluations = 479 958 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.3798 | 9.3798 | 9.3798 | 0.0 | 93.68 Neigh | 0.073512 | 0.073512 | 0.073512 | 0.0 | 0.73 Comm | 0.10568 | 0.10568 | 0.10568 | 0.0 | 1.06 Output | 0.00022197 | 0.00022197 | 0.00022197 | 0.0 | 0.00 Modify | 0.0011771 | 0.0011771 | 0.0011771 | 0.0 | 0.01 Other | | 0.4526 | | | 4.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5886 ave 5886 max 5886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 36054 ave 36054 max 36054 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 36054 Ave neighs/atom = 310.81 Neighbor list builds = 20 Dangerous builds = 11 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1087222 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1087222 -344.99688 -344.99688 57.299921 -505.2347 444.50427 232.6302 -344.99688 0 1087300 -344.99744 -344.99744 -6.3056667 5.0005805 -2.7955477 -21.122033 -344.99744 0 1087400 -344.99745 -344.99745 3.2619559 2.0508455 1.7111949 6.0238273 -344.99745 0 1087500 -344.99745 -344.99745 0.20265122 0.038480956 0.26234607 0.30712664 -344.99745 0 1087600 -344.99745 -344.99745 0.0011785641 -0.33079578 0.043032415 0.29129906 -344.99745 0 1087700 -344.99745 -344.99745 0.029147753 -0.0090620466 -0.01900077 0.11550608 -344.99745 0 1087800 -344.99745 -344.99745 0.037812613 0.044839761 -0.020943143 0.08954122 -344.99745 0 1087897 -344.99745 -344.99745 0.01054242 0.012121414 0.010705501 0.0088003456 -344.99745 0 Loop time of 14.5345 on 1 procs for 675 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -344.996878143 -344.997453543 -344.997453543 Force two-norm initial, final = 0.877409 2.3687e-05 Force max component initial, final = 0.619488 1.48689e-05 Final line search alpha, max atom move = 1 1.48689e-05 Iterations, force evaluations = 675 1350 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.975 | 12.975 | 12.975 | 0.0 | 89.27 Neigh | 0.58634 | 0.58634 | 0.58634 | 0.0 | 4.03 Comm | 0.26914 | 0.26914 | 0.26914 | 0.0 | 1.85 Output | 0.00029278 | 0.00029278 | 0.00029278 | 0.0 | 0.00 Modify | 0.001611 | 0.001611 | 0.001611 | 0.0 | 0.01 Other | | 0.7019 | | | 4.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5886 ave 5886 max 5886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 36054 ave 36054 max 36054 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 36054 Ave neighs/atom = 310.81 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 : 1087897 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1087897 -344.94344 -344.94344 92.535521 -499.26044 417.18899 359.67801 -344.94344 0 1087900 -344.9437 -344.9437 10.01947 -74.897218 -40.274207 145.22983 -344.9437 0 1088000 -344.94444 -344.94444 -4.4518796 -15.244152 -16.162091 18.050605 -344.94444 0 1088100 -344.94446 -344.94446 -0.14274896 0.88714717 1.6434654 -2.9588595 -344.94446 0 1088200 -344.94446 -344.94446 0.21641057 0.69942726 0.79370546 -0.843901 -344.94446 0 1088300 -344.94446 -344.94446 0.23970055 0.12889676 -0.094596025 0.68480092 -344.94446 0 1088400 -344.94446 -344.94446 0.20882311 0.11848406 0.22203268 0.28595261 -344.94446 0 1088500 -344.94446 -344.94446 0.13993916 0.22966834 0.089201596 0.10094753 -344.94446 0 1088600 -344.94446 -344.94446 0.038840985 -0.0103948 0.27405438 -0.14713662 -344.94446 0 1088700 -344.94446 -344.94446 -0.013560378 -0.017154634 -0.014232411 -0.0092940889 -344.94446 0 1088729 -344.94446 -344.94446 0.037024317 0.067240074 0.027314146 0.016518731 -344.94446 0 Loop time of 18.8303 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 = -344.943438716 -344.944463251 -344.944463251 Force two-norm initial, final = 0.921084 9.77905e-05 Force max component initial, final = 0.612197 8.24873e-05 Final line search alpha, max atom move = 1 8.24873e-05 Iterations, force evaluations = 832 1664 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.124 | 16.124 | 16.124 | 0.0 | 85.63 Neigh | 1.4067 | 1.4067 | 1.4067 | 0.0 | 7.47 Comm | 0.45473 | 0.45473 | 0.45473 | 0.0 | 2.41 Output | 0.00037599 | 0.00037599 | 0.00037599 | 0.0 | 0.00 Modify | 0.0019934 | 0.0019934 | 0.0019934 | 0.0 | 0.01 Other | | 0.8425 | | | 4.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5878 ave 5878 max 5878 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 36030 ave 36030 max 36030 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 36030 Ave neighs/atom = 310.603 Neighbor list builds = 230 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 : 1088729 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1088729 -344.88198 -344.88198 111.58092 -468.87982 377.35157 426.27101 -344.88198 0 1088800 -344.88323 -344.88323 -20.884364 -33.212159 -55.509201 26.068267 -344.88323 0 1088900 -344.88325 -344.88325 1.8102451 1.5684176 -1.1136165 4.9759343 -344.88325 0 1089000 -344.88325 -344.88325 -0.66898277 0.68141926 0.028140118 -2.7165077 -344.88325 0 1089100 -344.88325 -344.88325 1.907093 3.4460397 3.6755281 -1.400289 -344.88325 0 1089200 -344.88325 -344.88325 0.1156469 0.12969681 0.13177669 0.085467195 -344.88325 0 1089300 -344.88325 -344.88325 0.32944409 0.40240763 0.3920946 0.19383005 -344.88325 0 1089400 -344.88325 -344.88325 0.018537837 0.045347598 0.053000733 -0.042734818 -344.88325 0 1089500 -344.88325 -344.88325 -0.0094481179 -0.011257958 -0.0065566597 -0.010529736 -344.88325 0 1089547 -344.88325 -344.88325 -0.0024538226 -0.0013923554 -0.0073297662 0.0013606538 -344.88325 0 Loop time of 17.8717 on 1 procs for 818 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -344.881976493 -344.883251339 -344.883251339 Force two-norm initial, final = 0.917165 1.04863e-05 Force max component initial, final = 0.574997 8.98747e-06 Final line search alpha, max atom move = 1 8.98747e-06 Iterations, force evaluations = 818 1636 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.726 | 15.726 | 15.726 | 0.0 | 87.99 Neigh | 0.88295 | 0.88295 | 0.88295 | 0.0 | 4.94 Comm | 0.26562 | 0.26562 | 0.26562 | 0.0 | 1.49 Output | 0.00035715 | 0.00035715 | 0.00035715 | 0.0 | 0.00 Modify | 0.018214 | 0.018214 | 0.018214 | 0.0 | 0.10 Other | | 0.9786 | | | 5.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5896 ave 5896 max 5896 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35982 ave 35982 max 35982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35982 Ave neighs/atom = 310.19 Neighbor list builds = 132 Dangerous builds = 80 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1089547 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1089547 -344.82166 -344.82166 93.740349 -417.47291 303.5129 395.18106 -344.82166 0 1089600 -344.82278 -344.82278 -32.441811 -20.570174 -86.802391 10.047131 -344.82278 0 1089700 -344.82282 -344.82282 0.14255063 -0.3880001 1.2210647 -0.40541273 -344.82282 0 1089800 -344.82282 -344.82282 -0.51342476 -0.73784505 -0.65352561 -0.14890362 -344.82282 0 1089900 -344.82282 -344.82282 0.11403425 0.0049197774 0.37506374 -0.037880752 -344.82282 0 1090000 -344.82282 -344.82282 0.0025616923 0.00078136525 0.0042625192 0.0026411925 -344.82282 0 1090100 -344.82282 -344.82282 0.0060974109 0.0055024786 0.0069447052 0.0058450488 -344.82282 0 1090200 -344.82282 -344.82282 0.00040212737 0.00082456141 -8.47318e-05 0.00046655248 -344.82282 0 1090300 -344.82282 -344.82282 -2.6467826e-07 1.2314982e-06 9.3831678e-07 -2.9638498e-06 -344.82282 0 1090365 -344.82282 -344.82282 4.6241007e-09 1.4697731e-08 4.9856526e-09 -5.8110814e-09 -344.82282 0 Loop time of 17.5521 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 = -344.821657169 -344.822821604 -344.822821604 Force two-norm initial, final = 0.810993 3.79881e-11 Force max component initial, final = 0.51201 1.80333e-11 Final line search alpha, max atom move = 1 1.80333e-11 Iterations, force evaluations = 818 1636 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.555 | 15.555 | 15.555 | 0.0 | 88.62 Neigh | 0.63282 | 0.63282 | 0.63282 | 0.0 | 3.61 Comm | 0.43697 | 0.43697 | 0.43697 | 0.0 | 2.49 Output | 0.00036097 | 0.00036097 | 0.00036097 | 0.0 | 0.00 Modify | 0.0019512 | 0.0019512 | 0.0019512 | 0.0 | 0.01 Other | | 0.9252 | | | 5.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5889 ave 5889 max 5889 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35918 ave 35918 max 35918 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35918 Ave neighs/atom = 309.638 Neighbor list builds = 80 Dangerous builds = 57 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1090365 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1090365 -344.76955 -344.76955 84.788356 -340.41522 240.32747 354.45282 -344.76955 0 1090400 -344.77034 -344.77034 -48.511397 -53.108155 -39.377812 -53.048225 -344.77034 0 1090500 -344.77041 -344.77041 -2.2751915 -14.190209 -3.2971912 10.661826 -344.77041 0 1090600 -344.77041 -344.77041 1.4504658 0.89376029 0.80679737 2.6508397 -344.77041 0 1090700 -344.77041 -344.77041 0.82471618 0.92410642 0.7345219 0.81552023 -344.77041 0 1090800 -344.77041 -344.77041 0.33857597 0.7105012 0.13868332 0.16654339 -344.77041 0 1090900 -344.77041 -344.77041 0.0064507625 0.020445581 0.0031133557 -0.0042066488 -344.77041 0 1090952 -344.77041 -344.77041 0.0069678657 0.0097573972 0.0027870356 0.0083591643 -344.77041 0 Loop time of 12.9737 on 1 procs for 587 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -344.769550354 -344.770410255 -344.770410255 Force two-norm initial, final = 0.683285 1.64303e-05 Force max component initial, final = 0.434735 1.1971e-05 Final line search alpha, max atom move = 1 1.1971e-05 Iterations, force evaluations = 587 1174 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.17 | 11.17 | 11.17 | 0.0 | 86.09 Neigh | 0.7853 | 0.7853 | 0.7853 | 0.0 | 6.05 Comm | 0.30244 | 0.30244 | 0.30244 | 0.0 | 2.33 Output | 0.00025225 | 0.00025225 | 0.00025225 | 0.0 | 0.00 Modify | 0.0013938 | 0.0013938 | 0.0013938 | 0.0 | 0.01 Other | | 0.7147 | | | 5.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5889 ave 5889 max 5889 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35890 ave 35890 max 35890 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35890 Ave neighs/atom = 309.397 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 : 1090952 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1090952 -344.73074 -344.73074 64.635514 -240.13747 168.19336 265.85065 -344.73074 0 1091000 -344.73119 -344.73119 9.6339365 19.037546 1.5473782 8.316885 -344.73119 0 1091100 -344.73121 -344.73121 1.1841645 -1.727238 4.5791822 0.70054949 -344.73121 0 1091200 -344.73122 -344.73122 -0.67646586 -0.98487528 -0.58006137 -0.46446094 -344.73122 0 1091300 -344.73122 -344.73122 -0.39344111 -0.32349627 -0.40749911 -0.44932794 -344.73122 0 1091400 -344.73122 -344.73122 -0.014495148 -0.11561683 -0.034591105 0.10672249 -344.73122 0 1091500 -344.73122 -344.73122 0.0013151506 0.0018978495 0.0013868946 0.00066070782 -344.73122 0 1091600 -344.73122 -344.73122 -0.00013435689 -0.00011019475 -0.00015600529 -0.00013687065 -344.73122 0 1091700 -344.73122 -344.73122 -2.3681967e-06 2.7943857e-06 -8.2378687e-06 -1.661107e-06 -344.73122 0 1091787 -344.73122 -344.73122 -4.9355886e-09 -4.1893168e-09 -1.058289e-08 -3.4558958e-11 -344.73122 0 Loop time of 17.8976 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 = -344.73073655 -344.731215974 -344.731215974 Force two-norm initial, final = 0.495015 1.80664e-11 Force max component initial, final = 0.326093 1.29807e-11 Final line search alpha, max atom move = 1 1.29807e-11 Iterations, force evaluations = 835 1670 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.972 | 15.972 | 15.972 | 0.0 | 89.24 Neigh | 0.60691 | 0.60691 | 0.60691 | 0.0 | 3.39 Comm | 0.40914 | 0.40914 | 0.40914 | 0.0 | 2.29 Output | 0.00033975 | 0.00033975 | 0.00033975 | 0.0 | 0.00 Modify | 0.022323 | 0.022323 | 0.022323 | 0.0 | 0.12 Other | | 0.8873 | | | 4.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5889 ave 5889 max 5889 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35886 ave 35886 max 35886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35886 Ave neighs/atom = 309.362 Neighbor list builds = 88 Dangerous builds = 48 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1091787 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1091787 -344.70844 -344.70844 42.988084 -130.66614 102.13327 157.49712 -344.70844 0 1091800 -344.70857 -344.70857 -9.3741339 -29.78803 2.0495624 -0.38393362 -344.70857 0 1091900 -344.7086 -344.7086 -1.9507396 -3.874428 -0.0015849154 -1.9762058 -344.7086 0 1092000 -344.70861 -344.70861 -0.33397164 0.4480122 -1.5310255 0.081098423 -344.70861 0 1092100 -344.70861 -344.70861 -0.16825818 -0.098990119 -0.19577557 -0.21000887 -344.70861 0 1092200 -344.70861 -344.70861 -0.058018207 -0.089111516 -0.060041719 -0.024901386 -344.70861 0 1092300 -344.70861 -344.70861 -0.086409836 -0.097361368 -0.039294625 -0.12257352 -344.70861 0 1092400 -344.70861 -344.70861 -0.023630375 0.012030431 -0.038067707 -0.044853849 -344.70861 0 1092428 -344.70861 -344.70861 -0.019558857 -0.010230118 -0.015648425 -0.032798029 -344.70861 0 Loop time of 13.5323 on 1 procs for 641 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -344.708437972 -344.708605915 -344.708605915 Force two-norm initial, final = 0.286309 7.41708e-05 Force max component initial, final = 0.193199 4.02318e-05 Final line search alpha, max atom move = 1 4.02318e-05 Iterations, force evaluations = 641 1282 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.331 | 12.331 | 12.331 | 0.0 | 91.12 Neigh | 0.26608 | 0.26608 | 0.26608 | 0.0 | 1.97 Comm | 0.32365 | 0.32365 | 0.32365 | 0.0 | 2.39 Output | 0.00029373 | 0.00029373 | 0.00029373 | 0.0 | 0.00 Modify | 0.001529 | 0.001529 | 0.001529 | 0.0 | 0.01 Other | | 0.6097 | | | 4.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5889 ave 5889 max 5889 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35850 ave 35850 max 35850 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35850 Ave neighs/atom = 309.052 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 : 1092428 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1092428 -344.7045 -344.7045 9.3635836 -24.464605 29.647548 22.907808 -344.7045 0 1092500 -344.70452 -344.70452 0.8040385 1.8008537 0.2256465 0.38561533 -344.70452 0 1092600 -344.70452 -344.70452 -1.9142476 -1.7388717 -1.8250199 -2.1788511 -344.70452 0 1092700 -344.70452 -344.70452 -0.5475963 -0.39155752 -0.23251752 -1.0187139 -344.70452 0 1092800 -344.70452 -344.70452 -0.019807036 -0.0086981613 -0.03239855 -0.018324397 -344.70452 0 1092876 -344.70452 -344.70452 0.0018015169 0.0015877905 0.0027310395 0.0010857207 -344.70452 0 Loop time of 9.41501 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 = -344.704500441 -344.704516638 -344.704516638 Force two-norm initial, final = 0.0575126 4.19331e-06 Force max component initial, final = 0.0363698 3.35025e-06 Final line search alpha, max atom move = 1 3.35025e-06 Iterations, force evaluations = 448 896 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.647 | 8.647 | 8.647 | 0.0 | 91.84 Neigh | 0.078433 | 0.078433 | 0.078433 | 0.0 | 0.83 Comm | 0.2168 | 0.2168 | 0.2168 | 0.0 | 2.30 Output | 0.00016165 | 0.00016165 | 0.00016165 | 0.0 | 0.00 Modify | 0.0010777 | 0.0010777 | 0.0010777 | 0.0 | 0.01 Other | | 0.4716 | | | 5.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5881 ave 5881 max 5881 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35866 ave 35866 max 35866 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35866 Ave neighs/atom = 309.19 Neighbor list builds = 15 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1092876 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1092876 -344.71918 -344.71918 -20.163065 86.694794 -52.805539 -94.378449 -344.71918 0 1092900 -344.71924 -344.71924 -10.394833 -20.818818 -1.5400154 -8.8256647 -344.71924 0 1093000 -344.71925 -344.71925 0.35686352 0.60205145 1.4195201 -0.95098098 -344.71925 0 1093100 -344.71925 -344.71925 -1.3146385 -1.0575697 -1.2489623 -1.6373835 -344.71925 0 1093200 -344.71925 -344.71925 -0.096574376 0.033713411 -0.019576182 -0.30386036 -344.71925 0 1093300 -344.71925 -344.71925 -0.024752889 -0.20451056 0.18427881 -0.054026918 -344.71925 0 1093400 -344.71925 -344.71925 -0.089575449 -0.092007318 0.12160613 -0.29832516 -344.71925 0 1093500 -344.71925 -344.71925 -0.01092626 0.045606224 -0.10967114 0.03128614 -344.71925 0 1093600 -344.71925 -344.71925 0.0016509114 0.0046270514 -0.0011961046 0.0015217873 -344.71925 0 1093700 -344.71925 -344.71925 2.9824002e-06 5.141957e-05 -4.9722258e-05 7.2498882e-06 -344.71925 0 1093793 -344.71925 -344.71925 -3.0114109e-07 -1.2245072e-06 -1.6470519e-06 1.9681358e-06 -344.71925 0 Loop time of 19.2138 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 = -344.719179688 -344.719250044 -344.719250044 Force two-norm initial, final = 0.174024 3.49485e-09 Force max component initial, final = 0.115779 2.41447e-09 Final line search alpha, max atom move = 1 2.41447e-09 Iterations, force evaluations = 917 1834 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.423 | 17.423 | 17.423 | 0.0 | 90.68 Neigh | 0.24591 | 0.24591 | 0.24591 | 0.0 | 1.28 Comm | 0.46233 | 0.46233 | 0.46233 | 0.0 | 2.41 Output | 0.016695 | 0.016695 | 0.016695 | 0.0 | 0.09 Modify | 0.0020289 | 0.0020289 | 0.0020289 | 0.0 | 0.01 Other | | 1.064 | | | 5.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5881 ave 5881 max 5881 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35850 ave 35850 max 35850 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35850 Ave neighs/atom = 309.052 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 : 1093793 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1093793 -344.75141 -344.75141 -66.844013 178.93256 -137.13494 -242.32966 -344.75141 0 1093800 -344.75164 -344.75164 2.5107532 12.117103 1.3015439 -5.8863871 -344.75164 0 1093900 -344.75176 -344.75176 -6.7953494 -10.798096 -5.3573843 -4.2305677 -344.75176 0 1094000 -344.75176 -344.75176 -0.7889184 -1.0100895 -0.83386762 -0.52279808 -344.75176 0 1094100 -344.75176 -344.75176 -0.32048224 -0.27299415 -0.31664076 -0.37181183 -344.75176 0 1094200 -344.75176 -344.75176 0.10852837 0.21780664 -0.021385253 0.12916372 -344.75176 0 1094300 -344.75176 -344.75176 -0.016827549 -0.078631537 0.012801139 0.015347751 -344.75176 0 1094400 -344.75176 -344.75176 -0.079877482 -0.073200637 -0.0032159002 -0.16321591 -344.75176 0 1094500 -344.75176 -344.75176 -0.0040303189 -0.0049388886 -0.0023237557 -0.0048283124 -344.75176 0 1094600 -344.75176 -344.75176 3.140983e-05 5.3364235e-05 9.5194871e-05 -5.4329615e-05 -344.75176 0 1094700 -344.75176 -344.75176 -3.5853351e-08 -2.5513327e-07 4.6987645e-07 -3.2230323e-07 -344.75176 0 1094731 -344.75176 -344.75176 8.7660369e-06 6.6330255e-06 5.266385e-06 1.43987e-05 -344.75176 0 Loop time of 19.833 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 = -344.751408744 -344.751756376 -344.751756376 Force two-norm initial, final = 0.413662 2.06927e-08 Force max component initial, final = 0.297272 1.7664e-08 Final line search alpha, max atom move = 1 1.7664e-08 Iterations, force evaluations = 938 1876 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.262 | 18.262 | 18.262 | 0.0 | 92.08 Neigh | 0.40888 | 0.40888 | 0.40888 | 0.0 | 2.06 Comm | 0.32321 | 0.32321 | 0.32321 | 0.0 | 1.63 Output | 0.016659 | 0.016659 | 0.016659 | 0.0 | 0.08 Modify | 0.022434 | 0.022434 | 0.022434 | 0.0 | 0.11 Other | | 0.8003 | | | 4.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5880 ave 5880 max 5880 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35858 ave 35858 max 35858 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35858 Ave neighs/atom = 309.121 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 : 1094731 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1094731 -344.79863 -344.79863 -74.308046 293.10121 -202.6666 -313.35875 -344.79863 0 1094800 -344.7993 -344.7993 -14.578272 21.239386 -27.064699 -37.909503 -344.7993 0 1094900 -344.79931 -344.79931 1.0475666 1.2872338 1.4432989 0.41216698 -344.79931 0 1095000 -344.79931 -344.79931 0.13402057 0.33858728 0.44575241 -0.38227799 -344.79931 0 1095100 -344.79931 -344.79931 -0.0098716533 0.027103055 0.011211944 -0.067929958 -344.79931 0 1095200 -344.79931 -344.79931 0.14504028 0.17025861 0.098441574 0.16642066 -344.79931 0 1095300 -344.79931 -344.79931 0.029629571 0.14136923 0.038451097 -0.090931614 -344.79931 0 1095358 -344.79931 -344.79931 -0.0021372267 -0.007999441 -0.0017804718 0.0033682328 -344.79931 0 Loop time of 13.3519 on 1 procs for 627 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -344.798631792 -344.799311888 -344.799311888 Force two-norm initial, final = 0.5929 1.66852e-05 Force max component initial, final = 0.384378 9.80981e-06 Final line search alpha, max atom move = 1 9.80981e-06 Iterations, force evaluations = 627 1254 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.438 | 12.438 | 12.438 | 0.0 | 93.15 Neigh | 0.2874 | 0.2874 | 0.2874 | 0.0 | 2.15 Comm | 0.1603 | 0.1603 | 0.1603 | 0.0 | 1.20 Output | 0.00021863 | 0.00021863 | 0.00021863 | 0.0 | 0.00 Modify | 0.0013485 | 0.0013485 | 0.0013485 | 0.0 | 0.01 Other | | 0.465 | | | 3.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5879 ave 5879 max 5879 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35862 ave 35862 max 35862 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35862 Ave neighs/atom = 309.155 Neighbor list builds = 44 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 : 1095358 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1095358 -344.85676 -344.85676 -81.316194 395.94281 -265.16553 -374.72586 -344.85676 0 1095400 -344.85774 -344.85774 7.7713456 -1.6563729 27.317695 -2.3472851 -344.85774 0 1095500 -344.85778 -344.85778 0.050484889 7.1801856 0.16563514 -7.1943661 -344.85778 0 1095600 -344.85778 -344.85778 -0.39659691 -0.14860663 -0.059513155 -0.98167095 -344.85778 0 1095700 -344.85778 -344.85778 0.30426866 0.16142849 0.16829252 0.58308497 -344.85778 0 1095800 -344.85778 -344.85778 -0.23999839 -0.46774372 -0.43548653 0.18323506 -344.85778 0 1095900 -344.85778 -344.85778 -0.22470342 -0.41343281 -0.40457647 0.14389901 -344.85778 0 1096000 -344.85778 -344.85778 -0.15782692 -0.24669123 -0.23339739 0.0066078685 -344.85778 0 1096049 -344.85778 -344.85778 0.033987337 -0.018305733 -0.0111657 0.13143344 -344.85778 0 Loop time of 14.8253 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 = -344.856764653 -344.857782385 -344.857782385 Force two-norm initial, final = 0.755958 0.000166671 Force max component initial, final = 0.485639 0.000161233 Final line search alpha, max atom move = 1 0.000161233 Iterations, force evaluations = 691 1382 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.229 | 13.229 | 13.229 | 0.0 | 89.23 Neigh | 0.54645 | 0.54645 | 0.54645 | 0.0 | 3.69 Comm | 0.29712 | 0.29712 | 0.29712 | 0.0 | 2.00 Output | 0.00026703 | 0.00026703 | 0.00026703 | 0.0 | 0.00 Modify | 0.0014675 | 0.0014675 | 0.0014675 | 0.0 | 0.01 Other | | 0.7509 | | | 5.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5878 ave 5878 max 5878 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35858 ave 35858 max 35858 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35858 Ave neighs/atom = 309.121 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 : 1096049 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1096049 -344.91961 -344.91961 -96.908794 442.46252 -331.03257 -402.15633 -344.91961 0 1096100 -344.92079 -344.92079 7.7189487 7.436752 5.9112546 9.8088394 -344.92079 0 1096200 -344.92083 -344.92083 6.6510778 6.278326 6.3261586 7.3487488 -344.92083 0 1096300 -344.92083 -344.92083 0.33038681 1.31309 0.14433932 -0.46626891 -344.92083 0 1096400 -344.92083 -344.92083 -0.045966915 -0.04005594 -0.0407617 -0.057083105 -344.92083 0 1096500 -344.92083 -344.92083 0.0035639189 0.016295249 -0.00083747326 -0.0047660189 -344.92083 0 1096600 -344.92083 -344.92083 -0.00075570525 -0.0092280454 0.0023140974 0.0046468322 -344.92083 0 1096700 -344.92083 -344.92083 0.00041732409 0.00031872114 0.0042797271 -0.0033464759 -344.92083 0 1096800 -344.92083 -344.92083 -6.8944814e-07 1.4888029e-05 -2.3715403e-05 6.75903e-06 -344.92083 0 1096900 -344.92083 -344.92083 -6.5001952e-09 -6.7155374e-09 -9.7863334e-10 -1.1806415e-08 -344.92083 0 1097000 -344.92083 -344.92083 -9.137927e-09 -1.2687869e-08 1.6612097e-09 -1.6387121e-08 -344.92083 0 1097013 -344.92083 -344.92083 4.7121105e-09 9.71785e-09 2.9901674e-09 1.4283143e-09 -344.92083 0 Loop time of 20.3182 on 1 procs for 964 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -344.919612525 -344.920826878 -344.920826878 Force two-norm initial, final = 0.851077 1.29816e-11 Force max component initial, final = 0.542679 1.1914e-11 Final line search alpha, max atom move = 1 1.1914e-11 Iterations, force evaluations = 964 1928 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.522 | 18.522 | 18.522 | 0.0 | 91.16 Neigh | 0.37443 | 0.37443 | 0.37443 | 0.0 | 1.84 Comm | 0.32561 | 0.32561 | 0.32561 | 0.0 | 1.60 Output | 0.00035787 | 0.00035787 | 0.00035787 | 0.0 | 0.00 Modify | 0.022273 | 0.022273 | 0.022273 | 0.0 | 0.11 Other | | 1.073 | | | 5.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5886 ave 5886 max 5886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35870 ave 35870 max 35870 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35870 Ave neighs/atom = 309.224 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 : 1097013 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1097013 -344.97887 -344.97887 -94.408722 484.18479 -388.37986 -379.03109 -344.97887 0 1097100 -344.97998 -344.97998 3.3980184 6.7261519 10.440175 -6.9722721 -344.97998 0 1097200 -344.98 -344.98 -6.4435705 -7.850558 -6.4805897 -4.9995639 -344.98 0 1097300 -344.98 -344.98 -0.046991246 -0.61738163 -0.35503056 0.83143844 -344.98 0 1097400 -344.98 -344.98 -0.34772941 -0.89953639 -0.39765827 0.25400643 -344.98 0 1097500 -344.98 -344.98 -0.19533581 -0.28196197 -0.13611894 -0.16792653 -344.98 0 1097591 -344.98 -344.98 0.0029164157 0.022768208 -0.068419951 0.054400989 -344.98 0 Loop time of 12.7021 on 1 procs for 578 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -344.978869512 -344.980002509 -344.980002509 Force two-norm initial, final = 0.902625 0.000152617 Force max component initial, final = 0.593797 8.39231e-05 Final line search alpha, max atom move = 1 8.39231e-05 Iterations, force evaluations = 578 1156 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.896 | 10.896 | 10.896 | 0.0 | 85.78 Neigh | 0.7466 | 0.7466 | 0.7466 | 0.0 | 5.88 Comm | 0.27637 | 0.27637 | 0.27637 | 0.0 | 2.18 Output | 0.00022483 | 0.00022483 | 0.00022483 | 0.0 | 0.00 Modify | 0.0011642 | 0.0011642 | 0.0011642 | 0.0 | 0.01 Other | | 0.7821 | | | 6.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5878 ave 5878 max 5878 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35878 ave 35878 max 35878 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35878 Ave neighs/atom = 309.293 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 : 1097591 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1097591 -345.02436 -345.02436 -73.134309 495.22649 -422.95459 -291.67483 -345.02436 0 1097600 -345.02494 -345.02494 23.112813 -60.355467 121.91617 7.7777352 -345.02494 0 1097700 -345.02513 -345.02513 -1.7614158 -1.0682924 -1.4310365 -2.7849184 -345.02513 0 1097800 -345.02513 -345.02513 -1.7051458 -0.21757089 -2.6609779 -2.2368886 -345.02513 0 1097900 -345.02513 -345.02513 -0.41037756 0.26026826 0.27956569 -1.7709666 -345.02513 0 1098000 -345.02513 -345.02513 0.26913487 0.2231017 0.24592256 0.33838036 -345.02513 0 1098100 -345.02513 -345.02513 -0.12798096 -0.10578672 -0.084082043 -0.19407413 -345.02513 0 1098200 -345.02513 -345.02513 0.14090125 0.10985522 0.10192891 0.21091962 -345.02513 0 1098300 -345.02513 -345.02513 -0.14714757 -0.32853262 0.037829199 -0.15073928 -345.02513 0 1098400 -345.02513 -345.02513 0.0035664959 0.0052802748 0.0011786024 0.0042406105 -345.02513 0 1098410 -345.02513 -345.02513 0.0052967418 0.01233516 0.01366761 -0.010112545 -345.02513 0 Loop time of 17.455 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 = -345.024360628 -345.025132759 -345.025132759 Force two-norm initial, final = 0.881582 2.60071e-05 Force max component initial, final = 0.60728 1.67639e-05 Final line search alpha, max atom move = 1 1.67639e-05 Iterations, force evaluations = 819 1638 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.592 | 15.592 | 15.592 | 0.0 | 89.33 Neigh | 0.53639 | 0.53639 | 0.53639 | 0.0 | 3.07 Comm | 0.41154 | 0.41154 | 0.41154 | 0.0 | 2.36 Output | 0.0003438 | 0.0003438 | 0.0003438 | 0.0 | 0.00 Modify | 0.022137 | 0.022137 | 0.022137 | 0.0 | 0.13 Other | | 0.8922 | | | 5.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5878 ave 5878 max 5878 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35878 ave 35878 max 35878 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35878 Ave neighs/atom = 309.293 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 : 1098410 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1098410 -345.04532 -345.04532 -30.704585 485.3343 -444.56789 -132.88016 -345.04532 0 1098500 -345.04565 -345.04565 -0.10962018 -0.32500318 0.2049296 -0.20878697 -345.04565 0 1098600 -345.04565 -345.04565 -0.15066882 -0.33224635 -0.68108093 0.56132081 -345.04565 0 1098700 -345.04565 -345.04565 0.19498963 0.38808728 0.4275578 -0.2306762 -345.04565 0 1098800 -345.04565 -345.04565 -0.12157036 -0.038878089 -0.16359702 -0.16223598 -345.04565 0 1098900 -345.04565 -345.04565 -0.0077918777 -0.010718332 -0.042832066 0.030174765 -345.04565 0 1099000 -345.04565 -345.04565 0.0012704239 0.0013369082 0.0044979817 -0.0020236181 -345.04565 0 1099100 -345.04565 -345.04565 -0.00060600979 -0.00020546158 -0.0060680381 0.0044554704 -345.04565 0 1099200 -345.04565 -345.04565 -1.2763872e-08 -2.9282718e-08 -1.9416354e-08 1.0407455e-08 -345.04565 0 1099243 -345.04565 -345.04565 6.1044437e-08 4.1071313e-08 1.6637607e-07 -2.4314075e-08 -345.04565 0 Loop time of 17.2925 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 = -345.045315945 -345.045654918 -345.045654918 Force two-norm initial, final = 0.825002 2.14456e-10 Force max component initial, final = 0.595106 2.04067e-10 Final line search alpha, max atom move = 1 2.04067e-10 Iterations, force evaluations = 833 1666 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.859 | 15.859 | 15.859 | 0.0 | 91.71 Neigh | 0.2161 | 0.2161 | 0.2161 | 0.0 | 1.25 Comm | 0.19221 | 0.19221 | 0.19221 | 0.0 | 1.11 Output | 0.00030494 | 0.00030494 | 0.00030494 | 0.0 | 0.00 Modify | 0.001754 | 0.001754 | 0.001754 | 0.0 | 0.01 Other | | 1.023 | | | 5.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5878 ave 5878 max 5878 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35878 ave 35878 max 35878 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35878 Ave neighs/atom = 309.293 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 : 1099243 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1099243 -345.03192 -345.03192 24.859447 431.67897 -446.50608 89.40545 -345.03192 0 1099300 -345.03217 -345.03217 -0.17656823 0.44427701 0.27470997 -1.2486917 -345.03217 0 1099400 -345.03218 -345.03218 1.9390763 -0.68961313 1.1192294 5.3876125 -345.03218 0 1099500 -345.03218 -345.03218 0.047470445 -0.17906126 -0.8149346 1.1364072 -345.03218 0 1099594 -345.03218 -345.03218 -0.038458751 -0.034504314 -0.026705251 -0.054166687 -345.03218 0 Loop time of 7.40041 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 = -345.03191989 -345.032179206 -345.032179206 Force two-norm initial, final = 0.770491 9.94509e-05 Force max component initial, final = 0.547479 6.64148e-05 Final line search alpha, max atom move = 1 6.64148e-05 Iterations, force evaluations = 351 702 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.7482 | 6.7482 | 6.7482 | 0.0 | 91.19 Neigh | 0.15126 | 0.15126 | 0.15126 | 0.0 | 2.04 Comm | 0.076198 | 0.076198 | 0.076198 | 0.0 | 1.03 Output | 0.00013781 | 0.00013781 | 0.00013781 | 0.0 | 0.00 Modify | 0.00074506 | 0.00074506 | 0.00074506 | 0.0 | 0.01 Other | | 0.4238 | | | 5.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5878 ave 5878 max 5878 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35878 ave 35878 max 35878 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35878 Ave neighs/atom = 309.293 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 : 1099594 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1099594 -344.97731 -344.97731 87.640505 336.33512 -432.43301 359.0194 -344.97731 0 1099600 -344.97802 -344.97802 19.339816 16.935935 40.469657 0.61385615 -344.97802 0 1099700 -344.97832 -344.97832 -2.3928808 -4.9472538 0.87023739 -3.1016259 -344.97832 0 1099800 -344.97832 -344.97832 -0.10204787 1.7503087 0.41313812 -2.4695904 -344.97832 0 1099900 -344.97832 -344.97832 1.1034057 1.2716278 1.3292229 0.70936649 -344.97832 0 1100000 -344.97833 -344.97833 1.0955233 1.3764773 -0.17760522 2.0876979 -344.97833 0 1100100 -344.97833 -344.97833 -0.099739727 -0.061375721 -0.10940097 -0.12844249 -344.97833 0 1100200 -344.97833 -344.97833 0.0019078072 0.002274995 0.0028642928 0.00058413389 -344.97833 0 1100245 -344.97833 -344.97833 -1.3860863e-05 -5.2896838e-05 1.6603591e-05 -5.2893426e-06 -344.97833 0 Loop time of 13.8414 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 = energy tolerance Energy initial, next-to-last, final = -344.977314685 -344.978325237 -344.978325237 Force two-norm initial, final = 0.814337 3.40315e-07 Force max component initial, final = 0.530236 8.3268e-08 Final line search alpha, max atom move = 1 8.3268e-08 Iterations, force evaluations = 651 1302 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.342 | 12.342 | 12.342 | 0.0 | 89.17 Neigh | 0.33964 | 0.33964 | 0.33964 | 0.0 | 2.45 Comm | 0.34202 | 0.34202 | 0.34202 | 0.0 | 2.47 Output | 0.00026608 | 0.00026608 | 0.00026608 | 0.0 | 0.00 Modify | 0.0013609 | 0.0013609 | 0.0013609 | 0.0 | 0.01 Other | | 0.8161 | | | 5.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5878 ave 5878 max 5878 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35874 ave 35874 max 35874 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35874 Ave neighs/atom = 309.259 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 : 1100245 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1100245 -344.88006 -344.88006 154.23816 212.34335 -395.90729 646.27842 -344.88006 0 1100300 -344.88277 -344.88277 -56.948886 -22.449561 -84.464431 -63.932666 -344.88277 0 1100400 -344.88285 -344.88285 -1.9776719 -2.6942832 -1.4206739 -1.8180586 -344.88285 0 1100500 -344.88286 -344.88286 -1.3323767 -1.9453675 -1.7607963 -0.29096619 -344.88286 0 1100600 -344.88286 -344.88286 -0.40628732 -0.47414411 -0.43022185 -0.314496 -344.88286 0 1100700 -344.88286 -344.88286 0.016866744 0.013835908 0.0067522465 0.030012076 -344.88286 0 1100728 -344.88286 -344.88286 0.026056546 0.0075844954 0.10415628 -0.033571132 -344.88286 0 Loop time of 10.7504 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 = -344.880061676 -344.882855214 -344.882855214 Force two-norm initial, final = 0.994208 0.000140554 Force max component initial, final = 0.792513 0.000127776 Final line search alpha, max atom move = 1 0.000127776 Iterations, force evaluations = 483 966 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.2999 | 9.2999 | 9.2999 | 0.0 | 86.51 Neigh | 0.73282 | 0.73282 | 0.73282 | 0.0 | 6.82 Comm | 0.15613 | 0.15613 | 0.15613 | 0.0 | 1.45 Output | 0.00018597 | 0.00018597 | 0.00018597 | 0.0 | 0.00 Modify | 0.021468 | 0.021468 | 0.021468 | 0.0 | 0.20 Other | | 0.5399 | | | 5.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5880 ave 5880 max 5880 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35882 ave 35882 max 35882 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35882 Ave neighs/atom = 309.328 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 : 1100728 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1100728 -344.74479 -344.74479 213.30543 71.667826 -347.14173 915.3902 -344.74479 0 1100800 -344.75002 -344.75002 1.1625615 3.2971827 -1.3482152 1.5387171 -344.75002 0 1100900 -344.75012 -344.75012 -1.7059804 1.2033366 -2.328036 -3.9932418 -344.75012 0 1101000 -344.75012 -344.75012 0.003252091 0.20191723 0.33387989 -0.52604085 -344.75012 0 1101100 -344.75012 -344.75012 -0.020584913 -0.0060328749 -0.095474807 0.039752942 -344.75012 0 1101200 -344.75012 -344.75012 0.057639865 0.071719396 0.19429545 -0.09309525 -344.75012 0 1101270 -344.75012 -344.75012 0.0035547435 0.0041233282 0.0052902617 0.0012506405 -344.75012 0 Loop time of 11.8611 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 = -344.744794151 -344.750124958 -344.750124958 Force two-norm initial, final = 1.24989 1.027e-05 Force max component initial, final = 1.12269 6.49095e-06 Final line search alpha, max atom move = 1 6.49095e-06 Iterations, force evaluations = 542 1084 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.386 | 10.386 | 10.386 | 0.0 | 87.57 Neigh | 0.71809 | 0.71809 | 0.71809 | 0.0 | 6.05 Comm | 0.24492 | 0.24492 | 0.24492 | 0.0 | 2.06 Output | 0.00017619 | 0.00017619 | 0.00017619 | 0.0 | 0.00 Modify | 0.0011916 | 0.0011916 | 0.0011916 | 0.0 | 0.01 Other | | 0.5102 | | | 4.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5881 ave 5881 max 5881 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35870 ave 35870 max 35870 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35870 Ave neighs/atom = 309.224 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 : 1101270 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1101270 -344.58102 -344.58102 269.64142 -53.714171 -293.52303 1156.1615 -344.58102 0 1101300 -344.58829 -344.58829 18.585668 -11.49392 3.8138767 63.437048 -344.58829 0 1101400 -344.58899 -344.58899 -5.3198607 -8.8376803 -5.8303377 -1.2915642 -344.58899 0 1101500 -344.589 -344.589 -0.0027218261 -0.86382655 -1.2252408 2.0809018 -344.589 0 1101600 -344.58901 -344.58901 -0.76088462 -2.1774386 0.26845115 -0.37366636 -344.58901 0 1101700 -344.58901 -344.58901 0.42274256 0.30377958 0.59490988 0.36953822 -344.58901 0 1101800 -344.58901 -344.58901 -0.00011004128 -0.001893315 0.011177601 -0.0096144098 -344.58901 0 1101879 -344.58901 -344.58901 1.2800186e-05 -0.00022987415 -0.0003677419 0.0006360166 -344.58901 0 Loop time of 13.5165 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 = -344.581017489 -344.58900568 -344.58900568 Force two-norm initial, final = 1.52249 2.04778e-06 Force max component initial, final = 1.4183 7.80045e-07 Final line search alpha, max atom move = 1 7.80045e-07 Iterations, force evaluations = 609 1218 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.45 | 11.45 | 11.45 | 0.0 | 84.71 Neigh | 0.99976 | 0.99976 | 0.99976 | 0.0 | 7.40 Comm | 0.26048 | 0.26048 | 0.26048 | 0.0 | 1.93 Output | 0.00021219 | 0.00021219 | 0.00021219 | 0.0 | 0.00 Modify | 0.0013201 | 0.0013201 | 0.0013201 | 0.0 | 0.01 Other | | 0.8047 | | | 5.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5890 ave 5890 max 5890 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35870 ave 35870 max 35870 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35870 Ave neighs/atom = 309.224 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 : 1101879 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1101879 -344.40013 -344.40013 317.40105 -143.99519 -231.96652 1328.1649 -344.40013 0 1101900 -344.40876 -344.40876 -44.791207 -83.286832 -29.458675 -21.628114 -344.40876 0 1102000 -344.41019 -344.41019 5.170511 -26.630987 15.187228 26.955292 -344.41019 0 1102100 -344.41021 -344.41021 -1.4366548 -1.4002061 -2.2576938 -0.65206471 -344.41021 0 1102200 -344.41021 -344.41021 -0.70791788 -0.92107954 0.16465801 -1.3673321 -344.41021 0 1102300 -344.41021 -344.41021 -0.12124988 -0.1171148 -0.11725011 -0.12938474 -344.41021 0 1102400 -344.41021 -344.41021 0.0055172479 0.0022775694 0.0051434296 0.0091307445 -344.41021 0 1102500 -344.41021 -344.41021 0.0012658421 0.00097935388 0.0015500515 0.0012681208 -344.41021 0 1102600 -344.41021 -344.41021 4.6828685e-07 -2.6781691e-05 2.2945676e-05 5.2408756e-06 -344.41021 0 1102700 -344.41021 -344.41021 3.1562418e-09 4.3698447e-09 2.2903084e-09 2.8085722e-09 -344.41021 0 1102725 -344.41021 -344.41021 1.6557489e-10 -8.5475534e-11 -2.2695773e-09 2.8517775e-09 -344.41021 0 Loop time of 18.3942 on 1 procs for 846 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -344.400130316 -344.410210024 -344.410210024 Force two-norm initial, final = 1.72861 5.23303e-12 Force max component initial, final = 1.62976 3.49859e-12 Final line search alpha, max atom move = 1 3.49859e-12 Iterations, force evaluations = 846 1692 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.433 | 16.433 | 16.433 | 0.0 | 89.34 Neigh | 0.84779 | 0.84779 | 0.84779 | 0.0 | 4.61 Comm | 0.25807 | 0.25807 | 0.25807 | 0.0 | 1.40 Output | 0.00034332 | 0.00034332 | 0.00034332 | 0.0 | 0.00 Modify | 0.0018177 | 0.0018177 | 0.0018177 | 0.0 | 0.01 Other | | 0.8537 | | | 4.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5890 ave 5890 max 5890 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35842 ave 35842 max 35842 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35842 Ave neighs/atom = 308.983 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 : 1102725 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1102725 -344.21339 -344.21339 329.76889 -230.16617 -179.05837 1398.5312 -344.21339 0 1102800 -344.22398 -344.22398 68.05061 121.22969 87.613041 -4.6908981 -344.22398 0 1102900 -344.2243 -344.2243 -1.5941342 25.72909 -35.583828 5.0723346 -344.2243 0 1103000 -344.22431 -344.22431 -4.6686807 -4.6665677 -4.1886886 -5.1507859 -344.22431 0 1103100 -344.22431 -344.22431 1.4555787 3.1873525 1.4270062 -0.24762257 -344.22431 0 1103200 -344.22431 -344.22431 -0.14512154 -0.17461474 -0.030377741 -0.23037213 -344.22431 0 1103300 -344.22431 -344.22431 0.044655323 -0.054560028 0.12323701 0.065288988 -344.22431 0 1103400 -344.22431 -344.22431 -0.0069920792 -0.0057330284 -0.012739636 -0.0025035728 -344.22431 0 1103481 -344.22431 -344.22431 0.0036373761 0.0031449929 0.0033838001 0.0043833353 -344.22431 0 Loop time of 16.372 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 = -344.213394572 -344.224309355 -344.224309355 Force two-norm initial, final = 1.82134 7.88895e-06 Force max component initial, final = 1.7167 5.37948e-06 Final line search alpha, max atom move = 1 5.37948e-06 Iterations, force evaluations = 756 1512 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.175 | 14.175 | 14.175 | 0.0 | 86.58 Neigh | 0.97427 | 0.97427 | 0.97427 | 0.0 | 5.95 Comm | 0.37441 | 0.37441 | 0.37441 | 0.0 | 2.29 Output | 0.00027466 | 0.00027466 | 0.00027466 | 0.0 | 0.00 Modify | 0.0016246 | 0.0016246 | 0.0016246 | 0.0 | 0.01 Other | | 0.8468 | | | 5.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5890 ave 5890 max 5890 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35802 ave 35802 max 35802 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35802 Ave neighs/atom = 308.638 Neighbor list builds = 132 Dangerous builds = 80 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1103481 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1103481 -344.02979 -344.02979 327.83373 -287.26102 -138.84015 1409.6024 -344.02979 0 1103500 -344.03893 -344.03893 -301.37192 -265.9578 -351.82568 -286.33229 -344.03893 0 1103600 -344.04048 -344.04048 -18.339485 0.53539063 -62.693388 7.1395422 -344.04048 0 1103700 -344.04054 -344.04054 -5.5040895 1.7655599 -10.107677 -8.1701512 -344.04054 0 1103800 -344.04054 -344.04054 -1.6811516 -1.5107959 0.062485931 -3.5951448 -344.04054 0 1103900 -344.04054 -344.04054 0.26142444 0.69351306 0.26085513 -0.17009486 -344.04054 0 1104000 -344.04055 -344.04055 0.21111436 0.17331777 0.1793586 0.2806667 -344.04055 0 1104100 -344.04055 -344.04055 -0.0096927688 -0.012636776 -0.0068397617 -0.0096017689 -344.04055 0 1104122 -344.04055 -344.04055 -0.003785081 -0.0088384078 -0.014510472 0.011993636 -344.04055 0 Loop time of 14.0995 on 1 procs for 641 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -344.029789375 -344.040545109 -344.040545109 Force two-norm initial, final = 1.84099 3.56413e-05 Force max component initial, final = 1.73093 1.78244e-05 Final line search alpha, max atom move = 1 1.78244e-05 Iterations, force evaluations = 641 1282 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.206 | 12.206 | 12.206 | 0.0 | 86.57 Neigh | 1.0606 | 1.0606 | 1.0606 | 0.0 | 7.52 Comm | 0.28335 | 0.28335 | 0.28335 | 0.0 | 2.01 Output | 0.00024319 | 0.00024319 | 0.00024319 | 0.0 | 0.00 Modify | 0.0013406 | 0.0013406 | 0.0013406 | 0.0 | 0.01 Other | | 0.5475 | | | 3.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5890 ave 5890 max 5890 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35774 ave 35774 max 35774 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35774 Ave neighs/atom = 308.397 Neighbor list builds = 151 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 : 1104122 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1104122 -344.06074 -344.06074 -32.376111 0.4462095 51.709144 -149.28369 -344.06074 0 1104200 -344.06086 -344.06086 12.076488 11.673668 11.645273 12.910522 -344.06086 0 1104300 -344.06086 -344.06086 1.1188714 1.2234649 1.3646119 0.76853747 -344.06086 0 1104400 -344.06086 -344.06086 0.048882544 0.22746034 0.27854819 -0.3593609 -344.06086 0 1104500 -344.06086 -344.06086 0.0065668747 0.00074170306 -0.0015686791 0.0205276 -344.06086 0 1104600 -344.06086 -344.06086 1.8714519e-05 0.00031789154 0.00048232479 -0.00074407277 -344.06086 0 1104692 -344.06086 -344.06086 -0.00013094963 -0.00015070602 -0.00018700936 -5.5133501e-05 -344.06086 0 Loop time of 12.173 on 1 procs for 570 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -344.06073633 -344.060864097 -344.060864097 Force two-norm initial, final = 0.200745 3.14242e-07 Force max component initial, final = 0.183384 2.29713e-07 Final line search alpha, max atom move = 1 2.29713e-07 Iterations, force evaluations = 570 1140 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.015 | 11.015 | 11.015 | 0.0 | 90.48 Neigh | 0.4141 | 0.4141 | 0.4141 | 0.0 | 3.40 Comm | 0.21126 | 0.21126 | 0.21126 | 0.0 | 1.74 Output | 0.00017977 | 0.00017977 | 0.00017977 | 0.0 | 0.00 Modify | 0.0011921 | 0.0011921 | 0.0011921 | 0.0 | 0.01 Other | | 0.5316 | | | 4.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5890 ave 5890 max 5890 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35766 ave 35766 max 35766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35766 Ave neighs/atom = 308.328 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 : 1104692 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1104692 -343.87932 -343.87932 307.11529 -318.33232 -98.083328 1337.7615 -343.87932 0 1104700 -343.88627 -343.88627 162.00618 -305.07502 820.33974 -29.246189 -343.88627 0 1104800 -343.88878 -343.88878 3.9627359 7.4324365 9.7093309 -5.2535596 -343.88878 0 1104900 -343.88881 -343.88881 0.64651628 -0.21450376 1.6511421 0.50291045 -343.88881 0 1105000 -343.88882 -343.88882 4.0861396 3.0725927 3.0181226 6.1677035 -343.88882 0 1105100 -343.88882 -343.88882 -0.20881806 -0.1435023 -0.1616749 -0.32127698 -343.88882 0 1105200 -343.88882 -343.88882 -1.5394947 -1.944223 -1.2351244 -1.4391367 -343.88882 0 1105300 -343.88882 -343.88882 0.00094399685 0.0011162866 0.001083943 0.00063176096 -343.88882 0 1105326 -343.88882 -343.88882 0.0011275367 0.0016544369 0.0016929273 3.5245797e-05 -343.88882 0 Loop time of 13.6969 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 = -343.879322497 -343.888816378 -343.888816378 Force two-norm initial, final = 1.75466 2.98383e-06 Force max component initial, final = 1.64327 2.0802e-06 Final line search alpha, max atom move = 1 2.0802e-06 Iterations, force evaluations = 634 1268 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.305 | 12.305 | 12.305 | 0.0 | 89.84 Neigh | 0.60434 | 0.60434 | 0.60434 | 0.0 | 4.41 Comm | 0.22222 | 0.22222 | 0.22222 | 0.0 | 1.62 Output | 0.00027561 | 0.00027561 | 0.00027561 | 0.0 | 0.00 Modify | 0.021699 | 0.021699 | 0.021699 | 0.0 | 0.16 Other | | 0.5434 | | | 3.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5890 ave 5890 max 5890 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35774 ave 35774 max 35774 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35774 Ave neighs/atom = 308.397 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 : 1105326 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1105326 -343.72361 -343.72361 278.12468 -334.73496 -69.695239 1238.8043 -343.72361 0 1105400 -343.7314 -343.7314 10.407393 4.7030334 17.141503 9.377642 -343.7314 0 1105500 -343.73159 -343.73159 2.6284163 5.1944288 -0.49869227 3.1895124 -343.73159 0 1105600 -343.73159 -343.73159 0.41963791 -0.42961578 -0.027483 1.7160125 -343.73159 0 1105700 -343.73159 -343.73159 0.53619919 0.073854965 0.24110003 1.2936426 -343.73159 0 1105800 -343.73159 -343.73159 0.080903131 0.82817002 -0.088848228 -0.4966124 -343.73159 0 1105900 -343.73159 -343.73159 -0.20448119 -0.32358407 -0.13330673 -0.15655277 -343.73159 0 1106000 -343.73159 -343.73159 0.0072813781 0.086721735 0.037945428 -0.10282303 -343.73159 0 1106100 -343.73159 -343.73159 0.00093847098 0.0005587251 0.00036149668 0.0018951912 -343.73159 0 1106200 -343.73159 -343.73159 1.2439719e-05 2.5250538e-05 1.6470646e-05 -4.402028e-06 -343.73159 0 1106300 -343.73159 -343.73159 1.7608729e-06 1.5528982e-06 2.4829114e-06 1.2468092e-06 -343.73159 0 1106396 -343.73159 -343.73159 7.6697686e-10 1.1462283e-09 1.6804942e-09 -5.2579195e-10 -343.73159 0 Loop time of 22.6873 on 1 procs for 1070 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.72361077 -343.731594856 -343.731594856 Force two-norm initial, final = 1.63424 5.52405e-12 Force max component initial, final = 1.52228 2.06562e-12 Final line search alpha, max atom move = 1 2.06562e-12 Iterations, force evaluations = 1070 2140 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.387 | 20.387 | 20.387 | 0.0 | 89.86 Neigh | 0.63266 | 0.63266 | 0.63266 | 0.0 | 2.79 Comm | 0.36666 | 0.36666 | 0.36666 | 0.0 | 1.62 Output | 0.00039291 | 0.00039291 | 0.00039291 | 0.0 | 0.00 Modify | 0.022726 | 0.022726 | 0.022726 | 0.0 | 0.10 Other | | 1.278 | | | 5.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5889 ave 5889 max 5889 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35755 ave 35755 max 35755 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35755 Ave neighs/atom = 308.233 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 : 1106396 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1106396 -343.58714 -343.58714 249.04514 -301.27203 -51.249196 1099.6566 -343.58714 0 1106400 -343.59096 -343.59096 -755.92726 -568.42531 -1079.9187 -619.43773 -343.59096 0 1106500 -343.59332 -343.59332 -0.52870984 16.32782 -25.627797 7.7138473 -343.59332 0 1106600 -343.59337 -343.59337 -2.1763353 -1.8949956 1.0256343 -5.6596447 -343.59337 0 1106700 -343.59337 -343.59337 -2.8155203 -2.0654989 -2.1353565 -4.2457056 -343.59337 0 1106800 -343.59337 -343.59337 0.63388513 0.72890938 0.3560086 0.8167374 -343.59337 0 1106900 -343.59337 -343.59337 -0.079887048 -0.1451665 -0.012013369 -0.082481273 -343.59337 0 1107000 -343.59337 -343.59337 -0.068557252 -0.056608937 -0.022810481 -0.12625234 -343.59337 0 1107100 -343.59337 -343.59337 -0.0084933242 -0.20227807 -0.39803901 0.57483711 -343.59337 0 1107175 -343.59337 -343.59337 0.00077018966 9.6711081e-05 0.0012073309 0.001006527 -343.59337 0 Loop time of 16.7026 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 = -343.587143256 -343.593370192 -343.593370192 Force two-norm initial, final = 1.45109 1.16305e-05 Force max component initial, final = 1.35176 2.88275e-06 Final line search alpha, max atom move = 1 2.88275e-06 Iterations, force evaluations = 779 1558 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.67 | 14.67 | 14.67 | 0.0 | 87.83 Neigh | 0.59875 | 0.59875 | 0.59875 | 0.0 | 3.58 Comm | 0.39753 | 0.39753 | 0.39753 | 0.0 | 2.38 Output | 0.00028729 | 0.00028729 | 0.00028729 | 0.0 | 0.00 Modify | 0.022022 | 0.022022 | 0.022022 | 0.0 | 0.13 Other | | 1.014 | | | 6.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5880 ave 5880 max 5880 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35747 ave 35747 max 35747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35747 Ave neighs/atom = 308.164 Neighbor list builds = 88 Dangerous builds = 52 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1107175 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1107175 -343.47232 -343.47232 210.13578 -265.59058 -38.470238 934.46815 -343.47232 0 1107200 -343.47639 -343.47639 2.9142024 17.054443 4.8921712 -13.204007 -343.47639 0 1107300 -343.47676 -343.47676 0.62901192 -3.5399272 8.2920362 -2.8650733 -343.47676 0 1107400 -343.47677 -343.47677 -0.2756094 1.1716759 -0.52988733 -1.4686167 -343.47677 0 1107500 -343.47677 -343.47677 -0.17503582 -0.32367339 -0.43371234 0.23227827 -343.47677 0 1107600 -343.47677 -343.47677 0.29607181 0.099552795 -0.38282365 1.1714863 -343.47677 0 1107700 -343.47677 -343.47677 0.039292654 0.054624286 0.047232662 0.016021013 -343.47677 0 1107800 -343.47677 -343.47677 -0.0093039314 -0.042188131 -0.010796042 0.025072379 -343.47677 0 1107855 -343.47677 -343.47677 -0.0026902425 0.0018322841 0.010549134 -0.020452145 -343.47677 0 Loop time of 14.7437 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 = -343.472316728 -343.476773366 -343.476773366 Force two-norm initial, final = 1.23559 6.50663e-05 Force max component initial, final = 1.14907 2.51473e-05 Final line search alpha, max atom move = 1 2.51473e-05 Iterations, force evaluations = 680 1360 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.002 | 13.002 | 13.002 | 0.0 | 88.19 Neigh | 0.6994 | 0.6994 | 0.6994 | 0.0 | 4.74 Comm | 0.17197 | 0.17197 | 0.17197 | 0.0 | 1.17 Output | 0.00027609 | 0.00027609 | 0.00027609 | 0.0 | 0.00 Modify | 0.021793 | 0.021793 | 0.021793 | 0.0 | 0.15 Other | | 0.8482 | | | 5.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5879 ave 5879 max 5879 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35746 ave 35746 max 35746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35746 Ave neighs/atom = 308.155 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 : 1107855 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1107855 -343.38056 -343.38056 178.43044 -205.5839 -18.649863 759.52509 -343.38056 0 1107900 -343.38333 -343.38333 -91.405428 -145.24792 -66.482141 -62.486227 -343.38333 0 1108000 -343.38348 -343.38348 2.716339 10.43446 4.7622525 -7.0476955 -343.38348 0 1108100 -343.38349 -343.38349 -2.5595944 -2.3919736 -4.5280286 -0.75878109 -343.38349 0 1108200 -343.38349 -343.38349 0.95635594 1.1702577 1.832415 -0.13360492 -343.38349 0 1108300 -343.38349 -343.38349 -0.46410899 -0.6030751 -0.40346178 -0.38579009 -343.38349 0 1108400 -343.38349 -343.38349 0.021574698 -0.040622925 0.032695113 0.072651906 -343.38349 0 1108500 -343.38349 -343.38349 0.036963161 -0.02348187 0.014123381 0.12024797 -343.38349 0 1108600 -343.38349 -343.38349 0.00053522492 -0.00021164916 -9.4083118e-05 0.001911407 -343.38349 0 1108639 -343.38349 -343.38349 -0.00025060979 -0.0010029048 0.00048390544 -0.00023282997 -343.38349 0 Loop time of 16.8631 on 1 procs for 784 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.380564575 -343.383490712 -343.383490712 Force two-norm initial, final = 0.99985 1.40323e-06 Force max component initial, final = 0.934214 1.23399e-06 Final line search alpha, max atom move = 1 1.23399e-06 Iterations, force evaluations = 784 1568 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.115 | 15.115 | 15.115 | 0.0 | 89.63 Neigh | 0.62046 | 0.62046 | 0.62046 | 0.0 | 3.68 Comm | 0.32569 | 0.32569 | 0.32569 | 0.0 | 1.93 Output | 0.00028014 | 0.00028014 | 0.00028014 | 0.0 | 0.00 Modify | 0.018002 | 0.018002 | 0.018002 | 0.0 | 0.11 Other | | 0.7837 | | | 4.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5878 ave 5878 max 5878 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35758 ave 35758 max 35758 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35758 Ave neighs/atom = 308.259 Neighbor list builds = 106 Dangerous builds = 62 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1108639 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1108639 -343.31314 -343.31314 122.35797 -157.49301 -19.665872 544.23278 -343.31314 0 1108700 -343.31469 -343.31469 -20.188199 -15.59849 -13.173411 -31.792696 -343.31469 0 1108800 -343.31472 -343.31472 0.27020323 -0.34936692 0.54532978 0.61464682 -343.31472 0 1108900 -343.31473 -343.31473 -0.44421572 -0.70140333 -0.19111047 -0.44013336 -343.31473 0 1109000 -343.31473 -343.31473 0.0064757625 -0.077668501 0.099028063 -0.0019322744 -343.31473 0 1109080 -343.31473 -343.31473 -0.00086602352 -0.0017460118 -0.00095623701 0.00010417826 -343.31473 0 Loop time of 9.48 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 = -343.313139397 -343.314725755 -343.314725755 Force two-norm initial, final = 0.72117 6.4084e-06 Force max component initial, final = 0.669568 2.14864e-06 Final line search alpha, max atom move = 1 2.14864e-06 Iterations, force evaluations = 441 882 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.4337 | 8.4337 | 8.4337 | 0.0 | 88.96 Neigh | 0.44145 | 0.44145 | 0.44145 | 0.0 | 4.66 Comm | 0.11381 | 0.11381 | 0.11381 | 0.0 | 1.20 Output | 0.00014091 | 0.00014091 | 0.00014091 | 0.0 | 0.00 Modify | 0.00094461 | 0.00094461 | 0.00094461 | 0.0 | 0.01 Other | | 0.4899 | | | 5.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5878 ave 5878 max 5878 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35766 ave 35766 max 35766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35766 Ave neighs/atom = 308.328 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 : 1109080 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1109080 -343.27034 -343.27034 78.174259 -100.60231 -14.857752 349.98284 -343.27034 0 1109100 -343.2709 -343.2709 -5.8840548 -10.17146 -9.2080545 1.7273499 -343.2709 0 1109200 -343.27098 -343.27098 -0.91285631 -10.424598 -3.0453336 10.731363 -343.27098 0 1109300 -343.27098 -343.27098 0.18739613 -0.27254144 -0.10029123 0.93502107 -343.27098 0 1109400 -343.27098 -343.27098 1.0721666 2.2793104 2.5387746 -1.6015851 -343.27098 0 1109500 -343.27098 -343.27098 -0.051887748 0.010414247 -0.010332214 -0.15574528 -343.27098 0 1109556 -343.27098 -343.27098 0.0082088675 0.0098946471 0.0039428084 0.010789147 -343.27098 0 Loop time of 10.0225 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 = -343.270338448 -343.270983302 -343.270983302 Force two-norm initial, final = 0.463386 2.54343e-05 Force max component initial, final = 0.430659 1.32759e-05 Final line search alpha, max atom move = 1 1.32759e-05 Iterations, force evaluations = 476 952 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.0178 | 9.0178 | 9.0178 | 0.0 | 89.98 Neigh | 0.23413 | 0.23413 | 0.23413 | 0.0 | 2.34 Comm | 0.17496 | 0.17496 | 0.17496 | 0.0 | 1.75 Output | 0.00020456 | 0.00020456 | 0.00020456 | 0.0 | 0.00 Modify | 0.0010011 | 0.0010011 | 0.0010011 | 0.0 | 0.01 Other | | 0.5944 | | | 5.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5886 ave 5886 max 5886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35766 ave 35766 max 35766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35766 Ave neighs/atom = 308.328 Neighbor list builds = 44 Dangerous builds = 26 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1109556 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1109556 -343.25253 -343.25253 29.09518 -42.116009 -9.4214311 138.82298 -343.25253 0 1109600 -343.25265 -343.25265 1.0695918 -4.6453328 -11.061087 18.915195 -343.25265 0 1109700 -343.25265 -343.25265 0.61696393 1.7902971 2.3883679 -2.3277733 -343.25265 0 1109800 -343.25265 -343.25265 -0.094778939 -0.40852918 -0.13318461 0.25737697 -343.25265 0 1109900 -343.25265 -343.25265 0.016566984 -0.02623121 0.00068063892 0.075251522 -343.25265 0 1110000 -343.25265 -343.25265 -0.020091671 -0.026352508 -0.020207347 -0.013715157 -343.25265 0 1110047 -343.25265 -343.25265 0.0015187343 0.0025977436 0.0023926728 -0.00043421342 -343.25265 0 Loop time of 10.2315 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 = -343.252534314 -343.252654294 -343.252654294 Force two-norm initial, final = 0.186197 6.16421e-06 Force max component initial, final = 0.170842 3.19709e-06 Final line search alpha, max atom move = 1 3.19709e-06 Iterations, force evaluations = 491 982 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.2446 | 9.2446 | 9.2446 | 0.0 | 90.35 Neigh | 0.2547 | 0.2547 | 0.2547 | 0.0 | 2.49 Comm | 0.16679 | 0.16679 | 0.16679 | 0.0 | 1.63 Output | 0.00018811 | 0.00018811 | 0.00018811 | 0.0 | 0.00 Modify | 0.0010481 | 0.0010481 | 0.0010481 | 0.0 | 0.01 Other | | 0.5642 | | | 5.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5886 ave 5886 max 5886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35774 ave 35774 max 35774 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35774 Ave neighs/atom = 308.397 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 : 1110047 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1110047 -343.25966 -343.25966 -17.111266 9.2218736 -0.13932521 -60.416346 -343.25966 0 1110100 -343.2597 -343.2597 2.7689513 5.3564147 -0.81151528 3.7619545 -343.2597 0 1110200 -343.2597 -343.2597 0.56168904 1.2522092 0.60283054 -0.16997264 -343.2597 0 1110300 -343.2597 -343.2597 0.60824982 0.43336215 0.31632005 1.0750673 -343.2597 0 1110400 -343.2597 -343.2597 0.020037465 -0.25689016 0.60915614 -0.29215359 -343.2597 0 1110500 -343.2597 -343.2597 0.02821092 0.019608836 0.060976447 0.0040474774 -343.2597 0 1110600 -343.2597 -343.2597 0.02852214 0.043300686 0.031356134 0.010909602 -343.2597 0 1110700 -343.2597 -343.2597 0.025798325 0.01696037 0.023079203 0.037355401 -343.2597 0 1110800 -343.2597 -343.2597 -0.00037332287 0.00046163229 7.0264969e-05 -0.0016518659 -343.2597 0 1110900 -343.2597 -343.2597 -2.7157825e-06 1.0354402e-06 -8.7130534e-06 -4.6973433e-07 -343.2597 0 1110994 -343.2597 -343.2597 2.6103932e-08 4.6131937e-08 2.2374211e-09 2.9942437e-08 -343.2597 0 Loop time of 19.4993 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 = -343.259662408 -343.259698283 -343.259698283 Force two-norm initial, final = 0.0797545 7.72286e-11 Force max component initial, final = 0.0743544 5.67731e-11 Final line search alpha, max atom move = 1 5.67731e-11 Iterations, force evaluations = 947 1894 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.029 | 18.029 | 18.029 | 0.0 | 92.46 Neigh | 0.1349 | 0.1349 | 0.1349 | 0.0 | 0.69 Comm | 0.34471 | 0.34471 | 0.34471 | 0.0 | 1.77 Output | 0.00033045 | 0.00033045 | 0.00033045 | 0.0 | 0.00 Modify | 0.022396 | 0.022396 | 0.022396 | 0.0 | 0.11 Other | | 0.9675 | | | 4.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5886 ave 5886 max 5886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35766 ave 35766 max 35766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35766 Ave neighs/atom = 308.328 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 : 1110994 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1110994 -343.29173 -343.29173 -62.59251 70.998052 2.530182 -261.30576 -343.29173 0 1111000 -343.29198 -343.29198 -33.632119 -6.5215654 -91.979281 -2.3955101 -343.29198 0 1111100 -343.29209 -343.29209 1.1524564 17.783548 -2.0898956 -12.236283 -343.29209 0 1111200 -343.2921 -343.2921 0.40703865 -0.11897493 -0.75947473 2.0995656 -343.2921 0 1111300 -343.2921 -343.2921 0.34263216 0.2104287 0.2341438 0.58332398 -343.2921 0 1111400 -343.2921 -343.2921 0.14792413 -0.031383662 0.19511423 0.28004183 -343.2921 0 1111500 -343.2921 -343.2921 -0.12761463 0.028303113 -0.1344134 -0.2767336 -343.2921 0 1111600 -343.2921 -343.2921 -0.018346876 -0.0069927814 -0.034873301 -0.013174546 -343.2921 0 1111700 -343.2921 -343.2921 -0.016629776 -0.022821532 -0.020659289 -0.006408507 -343.2921 0 1111735 -343.2921 -343.2921 0.00060299308 0.00033623272 -0.00010718417 0.0015799307 -343.2921 0 Loop time of 15.6112 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 = -343.291733447 -343.292095922 -343.292095922 Force two-norm initial, final = 0.344071 4.79673e-06 Force max component initial, final = 0.321582 1.9444e-06 Final line search alpha, max atom move = 1 1.9444e-06 Iterations, force evaluations = 741 1482 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.206 | 14.206 | 14.206 | 0.0 | 91.00 Neigh | 0.2895 | 0.2895 | 0.2895 | 0.0 | 1.85 Comm | 0.26944 | 0.26944 | 0.26944 | 0.0 | 1.73 Output | 0.00029826 | 0.00029826 | 0.00029826 | 0.0 | 0.00 Modify | 0.001549 | 0.001549 | 0.001549 | 0.0 | 0.01 Other | | 0.8445 | | | 5.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5877 ave 5877 max 5877 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35766 ave 35766 max 35766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35766 Ave neighs/atom = 308.328 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 : 1111735 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1111735 -343.34845 -343.34845 -95.768943 136.88849 12.470061 -436.66538 -343.34845 0 1111800 -343.34945 -343.34945 17.750346 19.38641 4.0642332 29.800394 -343.34945 0 1111900 -343.34949 -343.34949 -1.863798 -12.993969 -6.7888505 14.191425 -343.34949 0 1112000 -343.3495 -343.3495 0.78477507 1.2593098 0.34557043 0.749445 -343.3495 0 1112100 -343.3495 -343.3495 0.30054557 0.64005132 0.27980621 -0.018220829 -343.3495 0 1112200 -343.3495 -343.3495 0.0086879519 -0.040182558 -0.017085408 0.083331822 -343.3495 0 1112254 -343.3495 -343.3495 0.027979471 0.018518534 0.029563159 0.035856722 -343.3495 0 Loop time of 12.1891 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 = -343.34844526 -343.349500016 -343.349500016 Force two-norm initial, final = 0.582262 6.45265e-05 Force max component initial, final = 0.537345 4.41253e-05 Final line search alpha, max atom move = 1 4.41253e-05 Iterations, force evaluations = 519 1038 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.7117 | 9.7117 | 9.7117 | 0.0 | 79.68 Neigh | 1.3176 | 1.3176 | 1.3176 | 0.0 | 10.81 Comm | 0.34615 | 0.34615 | 0.34615 | 0.0 | 2.84 Output | 0.00018024 | 0.00018024 | 0.00018024 | 0.0 | 0.00 Modify | 0.0011284 | 0.0011284 | 0.0011284 | 0.0 | 0.01 Other | | 0.8123 | | | 6.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5870 ave 5870 max 5870 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35770 ave 35770 max 35770 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35770 Ave neighs/atom = 308.362 Neighbor list builds = 204 Dangerous builds = 133 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1112254 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1112254 -343.42942 -343.42942 -148.63502 179.31888 10.771477 -635.99543 -343.42942 0 1112300 -343.4315 -343.4315 -18.08274 -34.379668 -31.003729 11.135176 -343.4315 0 1112400 -343.4316 -343.4316 -0.78703653 -6.4782819 -5.4848968 9.6020691 -343.4316 0 1112500 -343.4316 -343.4316 -1.5993895 -1.2573107 -1.7862568 -1.7546011 -343.4316 0 1112600 -343.4316 -343.4316 -0.13303017 -1.6143846 -0.65772984 1.8730239 -343.4316 0 1112700 -343.4316 -343.4316 0.26129854 0.14526272 -0.15753782 0.79617072 -343.4316 0 1112800 -343.4316 -343.4316 -0.33379488 -0.24668872 -0.38919215 -0.36550378 -343.4316 0 1112900 -343.4316 -343.4316 0.1346838 0.11137115 0.079426006 0.21325423 -343.4316 0 1112903 -343.4316 -343.4316 0.051037345 0.082431552 0.085815402 -0.01513492 -343.4316 0 Loop time of 13.9409 on 1 procs for 649 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.429423431 -343.431601477 -343.431601477 Force two-norm initial, final = 0.839517 0.000168203 Force max component initial, final = 0.782526 0.00010557 Final line search alpha, max atom move = 1 0.00010557 Iterations, force evaluations = 649 1298 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.314 | 12.314 | 12.314 | 0.0 | 88.33 Neigh | 0.59623 | 0.59623 | 0.59623 | 0.0 | 4.28 Comm | 0.2173 | 0.2173 | 0.2173 | 0.0 | 1.56 Output | 0.020668 | 0.020668 | 0.020668 | 0.0 | 0.15 Modify | 0.021809 | 0.021809 | 0.021809 | 0.0 | 0.16 Other | | 0.771 | | | 5.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5863 ave 5863 max 5863 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35752 ave 35752 max 35752 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35752 Ave neighs/atom = 308.207 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 : 1112903 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1112903 -343.53416 -343.53416 -177.94752 234.94148 23.943729 -792.72776 -343.53416 0 1113000 -343.53761 -343.53761 10.53623 14.236859 -49.349324 66.721154 -343.53761 0 1113100 -343.53768 -343.53768 0.1105584 1.4930166 2.2566983 -3.4180398 -343.53768 0 1113200 -343.53768 -343.53768 -0.14673567 -0.39155912 -0.37775269 0.3291048 -343.53768 0 1113300 -343.53768 -343.53768 -0.49862665 -0.65484843 -0.54396468 -0.29706683 -343.53768 0 1113400 -343.53768 -343.53768 0.12124545 0.08115441 -0.013297718 0.29587965 -343.53768 0 1113500 -343.53768 -343.53768 0.013985594 0.15997804 0.1316548 -0.24967606 -343.53768 0 1113600 -343.53768 -343.53768 -0.0048699315 -0.040038954 -0.09782737 0.12325653 -343.53768 0 1113700 -343.53768 -343.53768 -0.0055207576 0.11383061 0.048005573 -0.17839846 -343.53768 0 1113800 -343.53768 -343.53768 -0.0012627969 -0.010674064 -0.0056205022 0.012506175 -343.53768 0 1113900 -343.53768 -343.53768 0.018931988 0.022785623 0.0071851776 0.026825162 -343.53768 0 1114000 -343.53768 -343.53768 -0.036774632 -0.016310142 -0.049712036 -0.044301718 -343.53768 0 1114100 -343.53768 -343.53768 -6.1492313e-06 -8.8371657e-07 -9.4003542e-06 -8.1636232e-06 -343.53768 0 1114200 -343.53768 -343.53768 1.5597552e-07 3.4916111e-07 3.7775263e-07 -2.5898717e-07 -343.53768 0 1114300 -343.53768 -343.53768 1.1414592e-09 -9.6105044e-10 -9.8374448e-11 4.4838024e-09 -343.53768 0 1114305 -343.53768 -343.53768 1.6082413e-11 1.5843154e-09 -1.0780234e-09 -4.5804471e-10 -343.53768 0 Loop time of 29.5317 on 1 procs for 1402 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.534156824 -343.537678094 -343.537678094 Force two-norm initial, final = 1.05154 4.45502e-12 Force max component initial, final = 0.975166 1.9482e-12 Final line search alpha, max atom move = 1 1.9482e-12 Iterations, force evaluations = 1402 2804 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.465 | 26.465 | 26.465 | 0.0 | 89.62 Neigh | 0.70118 | 0.70118 | 0.70118 | 0.0 | 2.37 Comm | 0.48927 | 0.48927 | 0.48927 | 0.0 | 1.66 Output | 0.00057793 | 0.00057793 | 0.00057793 | 0.0 | 0.00 Modify | 0.043736 | 0.043736 | 0.043736 | 0.0 | 0.15 Other | | 1.832 | | | 6.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5872 ave 5872 max 5872 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35764 ave 35764 max 35764 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35764 Ave neighs/atom = 308.31 Neighbor list builds = 102 Dangerous builds = 63 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1114305 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1114305 -343.66123 -343.66123 -216.39145 265.54174 36.702007 -951.4181 -343.66123 0 1114400 -343.66629 -343.66629 -5.8051312 -26.75436 -14.323393 23.66236 -343.66629 0 1114500 -343.66634 -343.66634 -5.3914954 -4.7236715 -4.2714422 -7.1793726 -343.66634 0 1114600 -343.66634 -343.66634 -1.1158574 -2.7574322 -1.5031794 0.91303942 -343.66634 0 1114700 -343.66635 -343.66635 -0.59868494 -0.95400228 -1.0297941 0.18774154 -343.66635 0 1114800 -343.66635 -343.66635 -0.6067696 -0.96936292 -0.34857747 -0.5023684 -343.66635 0 1114900 -343.66635 -343.66635 -0.0096231457 -0.01119192 -0.059575207 0.04189769 -343.66635 0 1115000 -343.66635 -343.66635 -0.0083934215 0.036605259 -0.0058650257 -0.055920498 -343.66635 0 1115100 -343.66635 -343.66635 -6.3340796e-06 -7.2737684e-06 -6.2112595e-06 -5.5172109e-06 -343.66635 0 1115172 -343.66635 -343.66635 -2.0519217e-07 -1.8799031e-07 -2.3392218e-07 -1.9366401e-07 -343.66635 0 Loop time of 18.9027 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 = -343.66122789 -343.666345643 -343.666345643 Force two-norm initial, final = 1.25653 4.41336e-10 Force max component initial, final = 1.17008 2.87615e-10 Final line search alpha, max atom move = 1 2.87615e-10 Iterations, force evaluations = 867 1734 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.497 | 16.497 | 16.497 | 0.0 | 87.28 Neigh | 1.1845 | 1.1845 | 1.1845 | 0.0 | 6.27 Comm | 0.38752 | 0.38752 | 0.38752 | 0.0 | 2.05 Output | 0.00032687 | 0.00032687 | 0.00032687 | 0.0 | 0.00 Modify | 0.022163 | 0.022163 | 0.022163 | 0.0 | 0.12 Other | | 0.8107 | | | 4.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5881 ave 5881 max 5881 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35760 ave 35760 max 35760 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35760 Ave neighs/atom = 308.276 Neighbor list builds = 162 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 : 1115172 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1115172 -343.80856 -343.80856 -247.58236 294.88834 51.251306 -1088.8867 -343.80856 0 1115200 -343.81452 -343.81452 57.551361 -83.372908 96.56287 159.46412 -343.81452 0 1115300 -343.81529 -343.81529 36.389273 17.522028 26.018789 65.627002 -343.81529 0 1115400 -343.81533 -343.81533 -6.8571619 -8.0658211 -10.878769 -1.6268955 -343.81533 0 1115500 -343.81534 -343.81534 -2.2081368 -0.052369265 2.159109 -8.7311502 -343.81534 0 1115600 -343.81534 -343.81534 -0.11781595 -1.2378469 0.29321196 0.59118705 -343.81534 0 1115700 -343.81534 -343.81534 -0.82947745 -1.3260018 -1.3789736 0.21654313 -343.81534 0 1115800 -343.81534 -343.81534 0.083899084 0.11643311 0.11979214 0.015472001 -343.81534 0 1115900 -343.81534 -343.81534 -0.0013013596 -0.034417866 -0.0071981967 0.037711983 -343.81534 0 1116000 -343.81534 -343.81534 -1.8638731e-06 1.4435865e-05 1.8399543e-05 -3.8427027e-05 -343.81534 0 1116043 -343.81534 -343.81534 4.9678686e-05 0.00022488256 -9.8400195e-05 2.2553698e-05 -343.81534 0 Loop time of 20.3753 on 1 procs for 871 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.80855581 -343.81533867 -343.81533867 Force two-norm initial, final = 1.43535 3.04516e-07 Force max component initial, final = 1.33873 2.76339e-07 Final line search alpha, max atom move = 1 2.76339e-07 Iterations, force evaluations = 871 1742 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.699 | 16.699 | 16.699 | 0.0 | 81.96 Neigh | 2.2414 | 2.2414 | 2.2414 | 0.0 | 11.00 Comm | 0.57426 | 0.57426 | 0.57426 | 0.0 | 2.82 Output | 0.00033522 | 0.00033522 | 0.00033522 | 0.0 | 0.00 Modify | 0.018054 | 0.018054 | 0.018054 | 0.0 | 0.09 Other | | 0.8423 | | | 4.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5881 ave 5881 max 5881 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35787 ave 35787 max 35787 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35787 Ave neighs/atom = 308.509 Neighbor list builds = 342 Dangerous builds = 229 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1116043 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1116043 -343.97292 -343.97292 -269.94133 297.8841 79.101293 -1186.8094 -343.97292 0 1116100 -343.98075 -343.98075 2.4067247 -15.352643 8.2375153 14.335301 -343.98075 0 1116200 -343.98118 -343.98118 8.0621567 -13.411117 28.586009 9.0115777 -343.98118 0 1116300 -343.98119 -343.98119 -1.5968412 -1.6903761 -2.1023337 -0.99781367 -343.98119 0 1116400 -343.98119 -343.98119 0.16680989 0.14388128 0.26972239 0.086825997 -343.98119 0 1116500 -343.98119 -343.98119 0.14374564 0.14345009 0.093058431 0.1947284 -343.98119 0 1116600 -343.98119 -343.98119 -0.0020417927 -0.00051315356 -0.0010345081 -0.0045777163 -343.98119 0 1116700 -343.98119 -343.98119 3.3000961e-06 -8.7282678e-06 -2.5767307e-06 2.1205287e-05 -343.98119 0 1116701 -343.98119 -343.98119 9.3486907e-08 1.3778397e-06 -3.6760781e-07 -7.2977121e-07 -343.98119 0 Loop time of 14.3877 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 = -343.972920872 -343.981192892 -343.981192892 Force two-norm initial, final = 1.55943 6.91012e-09 Force max component initial, final = 1.45863 1.79577e-09 Final line search alpha, max atom move = 1 1.79577e-09 Iterations, force evaluations = 658 1316 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.782 | 12.782 | 12.782 | 0.0 | 88.84 Neigh | 0.69294 | 0.69294 | 0.69294 | 0.0 | 4.82 Comm | 0.21275 | 0.21275 | 0.21275 | 0.0 | 1.48 Output | 0.00026488 | 0.00026488 | 0.00026488 | 0.0 | 0.00 Modify | 0.0013859 | 0.0013859 | 0.0013859 | 0.0 | 0.01 Other | | 0.6987 | | | 4.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5881 ave 5881 max 5881 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35799 ave 35799 max 35799 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35799 Ave neighs/atom = 308.612 Neighbor list builds = 117 Dangerous builds = 70 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1116701 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1116701 -344.14941 -344.14941 -291.6942 272.28448 99.59891 -1246.966 -344.14941 0 1116800 -344.1586 -344.1586 -22.907761 -60.465122 -57.282418 49.024259 -344.1586 0 1116900 -344.15879 -344.15879 0.54092969 -1.9786933 0.49938635 3.102096 -344.15879 0 1117000 -344.15879 -344.15879 -3.2899672 -4.0707784 -2.3440608 -3.4550626 -344.15879 0 1117100 -344.15879 -344.15879 -0.083705653 -0.21287117 0.0023930989 -0.040638893 -344.15879 0 1117200 -344.15879 -344.15879 0.14844153 0.17209527 0.13540531 0.13782401 -344.15879 0 1117300 -344.15879 -344.15879 -0.0051601375 0.0022234745 0.0026121518 -0.020316039 -344.15879 0 1117400 -344.15879 -344.15879 -0.0020906326 -0.001165499 -0.0025626843 -0.0025437144 -344.15879 0 1117500 -344.15879 -344.15879 -7.0796377e-08 -1.5623166e-07 2.99574e-08 -8.6114875e-08 -344.15879 0 1117588 -344.15879 -344.15879 4.1460706e-08 2.0244952e-08 3.5221701e-08 6.8915464e-08 -344.15879 0 Loop time of 19.1399 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 = -344.149406214 -344.158793686 -344.158793686 Force two-norm initial, final = 1.62953 9.97171e-11 Force max component initial, final = 1.53201 8.46825e-11 Final line search alpha, max atom move = 1 8.46825e-11 Iterations, force evaluations = 887 1774 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.835 | 16.835 | 16.835 | 0.0 | 87.96 Neigh | 0.82 | 0.82 | 0.82 | 0.0 | 4.28 Comm | 0.43486 | 0.43486 | 0.43486 | 0.0 | 2.27 Output | 0.00030589 | 0.00030589 | 0.00030589 | 0.0 | 0.00 Modify | 0.022261 | 0.022261 | 0.022261 | 0.0 | 0.12 Other | | 1.027 | | | 5.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5873 ave 5873 max 5873 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35811 ave 35811 max 35811 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35811 Ave neighs/atom = 308.716 Neighbor list builds = 124 Dangerous builds = 71 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1117588 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1117588 -344.33135 -344.33135 -295.60129 235.19174 133.89115 -1255.8867 -344.33135 0 1117600 -344.33918 -344.33918 -59.2857 0.33642597 -97.754504 -80.439021 -344.33918 0 1117700 -344.34111 -344.34111 -4.5533867 -2.9889111 -12.085343 1.4140943 -344.34111 0 1117800 -344.34114 -344.34114 1.2433094 0.76516102 2.3021227 0.66264443 -344.34114 0 1117900 -344.34114 -344.34114 -1.9170256 0.14998066 -5.2242593 -0.67679829 -344.34114 0 1118000 -344.34114 -344.34114 0.47279966 0.84322347 1.6767238 -1.1015483 -344.34114 0 1118100 -344.34114 -344.34114 -0.0026379671 0.1516379 0.063242383 -0.22279419 -344.34114 0 1118200 -344.34114 -344.34114 -0.00023191712 0.018288776 -0.001799829 -0.017184698 -344.34114 0 1118300 -344.34114 -344.34114 -2.7848371e-05 -2.7574747e-05 -2.8223469e-05 -2.7746899e-05 -344.34114 0 1118370 -344.34114 -344.34114 4.7186631e-09 1.5269683e-08 4.9629708e-09 -6.0766649e-09 -344.34114 0 Loop time of 16.811 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 = -344.33134591 -344.341144687 -344.341144687 Force two-norm initial, final = 1.63646 3.47171e-11 Force max component initial, final = 1.54239 1.87422e-11 Final line search alpha, max atom move = 1 1.87422e-11 Iterations, force evaluations = 782 1564 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.832 | 14.832 | 14.832 | 0.0 | 88.23 Neigh | 0.7052 | 0.7052 | 0.7052 | 0.0 | 4.19 Comm | 0.27257 | 0.27257 | 0.27257 | 0.0 | 1.62 Output | 0.00027609 | 0.00027609 | 0.00027609 | 0.0 | 0.00 Modify | 0.022078 | 0.022078 | 0.022078 | 0.0 | 0.13 Other | | 0.9785 | | | 5.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5881 ave 5881 max 5881 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35850 ave 35850 max 35850 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35850 Ave neighs/atom = 309.052 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 : 1118370 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1118370 -344.51008 -344.51008 -290.20932 163.46394 175.89382 -1209.9857 -344.51008 0 1118400 -344.51806 -344.51806 -1.3845074 -131.90668 56.578531 71.174624 -344.51806 0 1118500 -344.51929 -344.51929 23.418866 16.20179 -10.305025 64.359832 -344.51929 0 1118600 -344.5194 -344.5194 11.500869 5.8280161 0.78705881 27.887532 -344.5194 0 1118700 -344.5194 -344.5194 0.30447341 0.17118653 -1.057358 1.7995917 -344.5194 0 1118800 -344.5194 -344.5194 -0.7287021 -0.9359644 -0.53372923 -0.71641268 -344.5194 0 1118900 -344.5194 -344.5194 0.059127287 0.25231995 0.054130277 -0.12906836 -344.5194 0 1119000 -344.5194 -344.5194 -0.011442578 0.0015102963 0.011911883 -0.047749914 -344.5194 0 1119100 -344.5194 -344.5194 0.0004016308 -0.0030750749 0.0061734932 -0.0018935259 -344.5194 0 1119200 -344.5194 -344.5194 1.8019905e-05 4.5263393e-05 1.1723781e-05 -2.9274599e-06 -344.5194 0 1119217 -344.5194 -344.5194 -0.00058056903 -0.00048299744 -0.00071268399 -0.00054602566 -344.5194 0 Loop time of 18.5314 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 = -344.51007757 -344.519402308 -344.519402308 Force two-norm initial, final = 1.57232 1.25305e-06 Force max component initial, final = 1.48547 8.74623e-07 Final line search alpha, max atom move = 1 8.74623e-07 Iterations, force evaluations = 847 1694 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.317 | 16.317 | 16.317 | 0.0 | 88.05 Neigh | 1.0634 | 1.0634 | 1.0634 | 0.0 | 5.74 Comm | 0.36146 | 0.36146 | 0.36146 | 0.0 | 1.95 Output | 0.00032687 | 0.00032687 | 0.00032687 | 0.0 | 0.00 Modify | 0.0017626 | 0.0017626 | 0.0017626 | 0.0 | 0.01 Other | | 0.7877 | | | 4.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5880 ave 5880 max 5880 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35858 ave 35858 max 35858 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35858 Ave neighs/atom = 309.121 Neighbor list builds = 154 Dangerous builds = 95 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1119217 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1119217 -344.67536 -344.67536 -263.24556 77.533391 227.62795 -1094.898 -344.67536 0 1119300 -344.68303 -344.68303 -3.4280655 55.706005 -48.200926 -17.789276 -344.68303 0 1119400 -344.68319 -344.68319 -3.4338676 5.5603424 -8.335365 -7.5265802 -344.68319 0 1119500 -344.6832 -344.6832 -0.19658984 -1.2996603 0.50121525 0.20867558 -344.6832 0 1119600 -344.6832 -344.6832 0.097459385 -0.11058165 0.025081106 0.3778787 -344.6832 0 1119700 -344.6832 -344.6832 0.24376091 0.052104442 0.19257118 0.48660711 -344.6832 0 1119800 -344.6832 -344.6832 0.0096556761 0.0055606389 0.005082377 0.018324012 -344.6832 0 1119900 -344.6832 -344.6832 0.0092724482 -0.0051923575 0.0092289288 0.023780773 -344.6832 0 1119930 -344.6832 -344.6832 -0.0010124589 0.0043569509 -0.001697022 -0.0056973056 -344.6832 0 Loop time of 15.574 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 = -344.675361513 -344.68319985 -344.68319985 Force two-norm initial, final = 1.42924 9.41048e-06 Force max component initial, final = 1.34371 6.99348e-06 Final line search alpha, max atom move = 1 6.99348e-06 Iterations, force evaluations = 713 1426 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.696 | 13.696 | 13.696 | 0.0 | 87.94 Neigh | 0.80746 | 0.80746 | 0.80746 | 0.0 | 5.18 Comm | 0.30235 | 0.30235 | 0.30235 | 0.0 | 1.94 Output | 0.00028205 | 0.00028205 | 0.00028205 | 0.0 | 0.00 Modify | 0.0014887 | 0.0014887 | 0.0014887 | 0.0 | 0.01 Other | | 0.7659 | | | 4.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5879 ave 5879 max 5879 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35898 ave 35898 max 35898 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35898 Ave neighs/atom = 309.466 Neighbor list builds = 127 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 : 1119930 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1119930 -344.81605 -344.81605 -216.08273 -23.29491 285.85639 -910.80968 -344.81605 0 1120000 -344.82143 -344.82143 7.3587057 8.0055601 13.846333 0.22422354 -344.82143 0 1120100 -344.82163 -344.82163 -1.5852096 -12.876478 7.7856554 0.33519367 -344.82163 0 1120200 -344.82163 -344.82163 0.99882223 0.73888948 -2.2301299 4.4877071 -344.82163 0 1120300 -344.82163 -344.82163 -0.35821471 0.090581518 -0.28226025 -0.88296539 -344.82163 0 1120400 -344.82163 -344.82163 -0.06164383 -0.0634373 -0.10491876 -0.016575429 -344.82163 0 1120496 -344.82163 -344.82163 0.027417349 0.021234664 0.061987968 -0.0009705845 -344.82163 0 Loop time of 12.5828 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 = -344.81604518 -344.821634808 -344.821634808 Force two-norm initial, final = 1.21643 8.26282e-05 Force max component initial, final = 1.11745 7.6022e-05 Final line search alpha, max atom move = 1 7.6022e-05 Iterations, force evaluations = 566 1132 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.847 | 10.847 | 10.847 | 0.0 | 86.21 Neigh | 0.8162 | 0.8162 | 0.8162 | 0.0 | 6.49 Comm | 0.21149 | 0.21149 | 0.21149 | 0.0 | 1.68 Output | 0.00020194 | 0.00020194 | 0.00020194 | 0.0 | 0.00 Modify | 0.021592 | 0.021592 | 0.021592 | 0.0 | 0.17 Other | | 0.6862 | | | 5.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5878 ave 5878 max 5878 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35954 ave 35954 max 35954 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35954 Ave neighs/atom = 309.948 Neighbor list builds = 120 Dangerous builds = 80 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1120496 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1120496 -344.92203 -344.92203 -163.09679 -148.9768 336.8359 -677.14945 -344.92203 0 1120500 -344.92343 -344.92343 657.31412 937.51271 556.87123 477.5584 -344.92343 0 1120600 -344.92518 -344.92518 13.012804 28.017969 43.360498 -32.340055 -344.92518 0 1120700 -344.92521 -344.92521 -0.99844651 0.023140026 -2.7287591 -0.28972047 -344.92521 0 1120800 -344.92521 -344.92521 -0.2189868 0.056520528 0.19280509 -0.90628602 -344.92521 0 1120900 -344.92521 -344.92521 0.22942754 -0.58557875 -0.57735986 1.8512212 -344.92521 0 1121000 -344.92521 -344.92521 0.023066756 0.084305647 0.0093019018 -0.024407282 -344.92521 0 1121100 -344.92521 -344.92521 -0.0076500883 -0.011758045 0.0220332 -0.033225421 -344.92521 0 1121200 -344.92521 -344.92521 0.0070102495 0.156631 -0.10082265 -0.034777594 -344.92521 0 1121300 -344.92521 -344.92521 6.5742627e-07 7.1781539e-06 1.0877722e-06 -6.2936472e-06 -344.92521 0 1121400 -344.92521 -344.92521 1.1143988e-07 2.4269049e-07 -7.3313539e-08 1.6494269e-07 -344.92521 0 1121407 -344.92521 -344.92521 6.6038658e-08 3.7609845e-08 9.3905136e-08 6.6600993e-08 -344.92521 0 Loop time of 19.4411 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 = -344.922027027 -344.925209933 -344.925209933 Force two-norm initial, final = 0.97716 1.55112e-10 Force max component initial, final = 0.830577 1.15137e-10 Final line search alpha, max atom move = 1 1.15137e-10 Iterations, force evaluations = 911 1822 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.32 | 17.32 | 17.32 | 0.0 | 89.09 Neigh | 0.65679 | 0.65679 | 0.65679 | 0.0 | 3.38 Comm | 0.38185 | 0.38185 | 0.38185 | 0.0 | 1.96 Output | 0.00037313 | 0.00037313 | 0.00037313 | 0.0 | 0.00 Modify | 0.0019174 | 0.0019174 | 0.0019174 | 0.0 | 0.01 Other | | 1.08 | | | 5.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5886 ave 5886 max 5886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 36006 ave 36006 max 36006 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 36006 Ave neighs/atom = 310.397 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 : 1121407 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1121407 -344.98681 -344.98681 -102.9601 -268.04783 378.58064 -419.4131 -344.98681 0 1121500 -344.98808 -344.98808 0.053229726 4.0820978 11.234894 -15.157303 -344.98808 0 1121600 -344.98811 -344.98811 1.0423014 4.6756093 -2.1127149 0.5640098 -344.98811 0 1121700 -344.98811 -344.98811 -0.56171616 -3.6337424 -1.2041655 3.1527594 -344.98811 0 1121800 -344.98811 -344.98811 0.5499505 0.20141527 0.68754145 0.76089478 -344.98811 0 1121900 -344.98811 -344.98811 -0.17851004 0.33546871 0.57223816 -1.443237 -344.98811 0 1121951 -344.98811 -344.98811 -0.0032851833 0.02894062 -0.0060732682 -0.032722901 -344.98811 0 Loop time of 12.0309 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 = -344.986811648 -344.988111268 -344.988111268 Force two-norm initial, final = 0.782056 7.26542e-05 Force max component initial, final = 0.514355 4.01344e-05 Final line search alpha, max atom move = 1 4.01344e-05 Iterations, force evaluations = 544 1088 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.408 | 10.408 | 10.408 | 0.0 | 86.51 Neigh | 0.72485 | 0.72485 | 0.72485 | 0.0 | 6.02 Comm | 0.33703 | 0.33703 | 0.33703 | 0.0 | 2.80 Output | 0.00018692 | 0.00018692 | 0.00018692 | 0.0 | 0.00 Modify | 0.0011387 | 0.0011387 | 0.0011387 | 0.0 | 0.01 Other | | 0.5593 | | | 4.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5886 ave 5886 max 5886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 36054 ave 36054 max 36054 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 36054 Ave neighs/atom = 310.81 Neighbor list builds = 126 Dangerous builds = 79 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1121951 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1121951 -345.00973 -345.00973 -35.421921 -379.6035 415.42085 -142.08312 -345.00973 0 1122000 -345.01004 -345.01004 -5.5584372 4.3384048 -8.0419952 -12.971721 -345.01004 0 1122100 -345.01004 -345.01004 -0.039714968 -0.56261276 1.6307453 -1.1872774 -345.01004 0 1122200 -345.01005 -345.01005 -0.32784099 -0.37991364 -0.43359385 -0.17001546 -345.01005 0 1122300 -345.01005 -345.01005 0.038417117 0.047284314 0.029296324 0.038670713 -345.01005 0 1122400 -345.01005 -345.01005 2.0615692e-05 7.0888599e-05 2.6557123e-05 -3.5598645e-05 -345.01005 0 1122500 -345.01005 -345.01005 5.3558093e-08 1.1669183e-06 -1.9990038e-06 9.9275977e-07 -345.01005 0 1122600 -345.01005 -345.01005 -9.7134465e-09 -7.8298602e-08 -4.3837177e-08 9.299544e-08 -345.01005 0 1122681 -345.01005 -345.01005 -3.5090531e-09 -4.3654983e-09 -6.6864392e-09 5.2477806e-10 -345.01005 0 Loop time of 15.3524 on 1 procs for 730 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -345.009732903 -345.010045065 -345.010045065 Force two-norm initial, final = 0.714121 1.16026e-11 Force max component initial, final = 0.509406 8.19638e-12 Final line search alpha, max atom move = 1 8.19638e-12 Iterations, force evaluations = 730 1460 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.943 | 13.943 | 13.943 | 0.0 | 90.82 Neigh | 0.30864 | 0.30864 | 0.30864 | 0.0 | 2.01 Comm | 0.26853 | 0.26853 | 0.26853 | 0.0 | 1.75 Output | 0.00027728 | 0.00027728 | 0.00027728 | 0.0 | 0.00 Modify | 0.0016215 | 0.0016215 | 0.0016215 | 0.0 | 0.01 Other | | 0.8305 | | | 5.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5886 ave 5886 max 5886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 36054 ave 36054 max 36054 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 36054 Ave neighs/atom = 310.81 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 : 1122681 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1122681 -344.9958 -344.9958 9.9644054 -481.79618 424.81942 86.869977 -344.9958 0 1122700 -344.99605 -344.99605 -3.1451656 17.252851 -9.6712005 -17.017147 -344.99605 0 1122800 -344.99607 -344.99607 0.14659499 -2.0356325 -0.71351833 3.1889357 -344.99607 0 1122900 -344.99607 -344.99607 0.27632051 0.38095067 0.33984066 0.1081702 -344.99607 0 1123000 -344.99607 -344.99607 0.29870035 0.243335 0.26064973 0.39211632 -344.99607 0 1123083 -344.99607 -344.99607 -0.0042574506 0.030435973 -0.010657723 -0.032550602 -344.99607 0 Loop time of 8.51429 on 1 procs for 402 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -344.995800287 -344.996065792 -344.996065792 Force two-norm initial, final = 0.795848 9.91365e-05 Force max component initial, final = 0.590777 3.99121e-05 Final line search alpha, max atom move = 1 3.99121e-05 Iterations, force evaluations = 402 804 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.8965 | 7.8965 | 7.8965 | 0.0 | 92.74 Neigh | 0.073701 | 0.073701 | 0.073701 | 0.0 | 0.87 Comm | 0.083559 | 0.083559 | 0.083559 | 0.0 | 0.98 Output | 0.00013304 | 0.00013304 | 0.00013304 | 0.0 | 0.00 Modify | 0.00084782 | 0.00084782 | 0.00084782 | 0.0 | 0.01 Other | | 0.4596 | | | 5.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5886 ave 5886 max 5886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 36054 ave 36054 max 36054 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 36054 Ave neighs/atom = 310.81 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 : 1123083 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1123083 -344.95405 -344.95405 68.23475 -496.17327 422.21767 278.65985 -344.95405 0 1123100 -344.95468 -344.95468 -92.815373 -84.648865 -41.769738 -152.02751 -344.95468 0 1123200 -344.95476 -344.95476 0.93307087 -1.3241581 1.4880815 2.6352893 -344.95476 0 1123300 -344.95476 -344.95476 0.51694416 0.58949495 0.63616995 0.32516758 -344.95476 0 1123400 -344.95476 -344.95476 0.18642104 0.08928396 0.6904109 -0.22043173 -344.95476 0 1123500 -344.95476 -344.95476 -0.0010975727 0.0062377284 -0.026756277 0.01722583 -344.95476 0 1123600 -344.95476 -344.95476 0.0024991406 0.0040301233 0.00064858822 0.0028187102 -344.95476 0 1123700 -344.95476 -344.95476 0.0012264941 0.00042131306 0.0060299951 -0.0027718259 -344.95476 0 1123785 -344.95476 -344.95476 -5.6560926e-05 2.5119809e-06 -0.00011097695 -6.1217809e-05 -344.95476 0 Loop time of 15.0848 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 = -344.954051631 -344.954763317 -344.954763317 Force two-norm initial, final = 0.875055 2.40763e-07 Force max component initial, final = 0.608413 1.3605e-07 Final line search alpha, max atom move = 1 1.3605e-07 Iterations, force evaluations = 702 1404 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.471 | 13.471 | 13.471 | 0.0 | 89.30 Neigh | 0.4837 | 0.4837 | 0.4837 | 0.0 | 3.21 Comm | 0.33056 | 0.33056 | 0.33056 | 0.0 | 2.19 Output | 0.00025034 | 0.00025034 | 0.00025034 | 0.0 | 0.00 Modify | 0.0014675 | 0.0014675 | 0.0014675 | 0.0 | 0.01 Other | | 0.7983 | | | 5.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5886 ave 5886 max 5886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 36054 ave 36054 max 36054 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 36054 Ave neighs/atom = 310.81 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 : 1123785 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1123785 -344.89531 -344.89531 107.97291 -488.26203 400.82188 411.3589 -344.89531 0 1123800 -344.89632 -344.89632 -22.786341 42.836791 -151.88591 40.690094 -344.89632 0 1123900 -344.89652 -344.89652 2.5954688 5.7336535 1.2972062 0.7555467 -344.89652 0 1124000 -344.89652 -344.89652 0.17340537 0.079026915 0.21216572 0.22902349 -344.89652 0 1124100 -344.89652 -344.89652 -0.13433363 0.047284545 -0.46786635 0.0175809 -344.89652 0 1124200 -344.89652 -344.89652 0.022761368 -0.037949844 0.025403449 0.080830498 -344.89652 0 1124300 -344.89652 -344.89652 0.01705488 0.036921773 -0.069383841 0.083626708 -344.89652 0 1124400 -344.89652 -344.89652 0.0037448679 0.00052763283 0.002954874 0.0077520969 -344.89652 0 1124500 -344.89652 -344.89652 1.2752872e-05 -0.00075474656 0.00066587389 0.00012713128 -344.89652 0 1124600 -344.89652 -344.89652 1.0836839e-08 1.7673496e-08 5.9496864e-09 8.8873329e-09 -344.89652 0 1124700 -344.89652 -344.89652 -1.6845575e-09 -5.137839e-09 -3.2228755e-09 3.3070418e-09 -344.89652 0 1124760 -344.89652 -344.89652 2.8187767e-09 6.9894407e-09 -8.3777923e-09 9.8446819e-09 -344.89652 0 Loop time of 20.5107 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 = -344.895305047 -344.896520702 -344.896520702 Force two-norm initial, final = 0.935863 1.82464e-11 Force max component initial, final = 0.598752 1.20714e-11 Final line search alpha, max atom move = 1 1.20714e-11 Iterations, force evaluations = 975 1950 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.987 | 18.987 | 18.987 | 0.0 | 92.57 Neigh | 0.32474 | 0.32474 | 0.32474 | 0.0 | 1.58 Comm | 0.29627 | 0.29627 | 0.29627 | 0.0 | 1.44 Output | 0.016691 | 0.016691 | 0.016691 | 0.0 | 0.08 Modify | 0.0021026 | 0.0021026 | 0.0021026 | 0.0 | 0.01 Other | | 0.8836 | | | 4.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5878 ave 5878 max 5878 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 36006 ave 36006 max 36006 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 36006 Ave neighs/atom = 310.397 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 : 1124760 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1124760 -344.82995 -344.82995 111.99236 -461.12468 353.4415 443.66027 -344.82995 0 1124800 -344.83127 -344.83127 -29.050863 -34.854869 -63.711079 11.41336 -344.83127 0 1124900 -344.83134 -344.83134 -4.1346373 -9.8320718 1.386203 -3.9580432 -344.83134 0 1125000 -344.83134 -344.83134 -1.3430196 -1.3508707 -2.0919465 -0.58624147 -344.83134 0 1125100 -344.83134 -344.83134 0.12556732 0.069673245 0.10760819 0.19942052 -344.83134 0 1125185 -344.83134 -344.83134 -0.012280339 -0.037715821 -0.021478273 0.022353076 -344.83134 0 Loop time of 9.25542 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 = -344.829950703 -344.831340743 -344.831340743 Force two-norm initial, final = 0.911055 7.14562e-05 Force max component initial, final = 0.565534 4.62753e-05 Final line search alpha, max atom move = 1 4.62753e-05 Iterations, force evaluations = 425 850 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.2642 | 8.2642 | 8.2642 | 0.0 | 89.29 Neigh | 0.44569 | 0.44569 | 0.44569 | 0.0 | 4.82 Comm | 0.068583 | 0.068583 | 0.068583 | 0.0 | 0.74 Output | 0.00014901 | 0.00014901 | 0.00014901 | 0.0 | 0.00 Modify | 0.0009141 | 0.0009141 | 0.0009141 | 0.0 | 0.01 Other | | 0.4759 | | | 5.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5896 ave 5896 max 5896 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35966 ave 35966 max 35966 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35966 Ave neighs/atom = 310.052 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 : 1125185 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1125185 -344.76684 -344.76684 107.22449 -405.1143 295.23468 431.5531 -344.76684 0 1125200 -344.76792 -344.76792 -15.112457 46.820566 -191.05736 98.899427 -344.76792 0 1125300 -344.76812 -344.76812 13.402568 -1.7222085 25.613988 16.315925 -344.76812 0 1125400 -344.76813 -344.76813 2.7112386 2.0338577 2.4133402 3.686518 -344.76813 0 1125500 -344.76813 -344.76813 -0.14104861 -1.4406526 -1.4702995 2.4878062 -344.76813 0 1125600 -344.76813 -344.76813 -2.7661349 -3.9702059 -2.3204116 -2.0077874 -344.76813 0 1125700 -344.76813 -344.76813 -0.079829134 -0.19382962 -0.024992076 -0.020665709 -344.76813 0 1125800 -344.76813 -344.76813 -0.042717787 -0.031378394 -0.052664432 -0.044110534 -344.76813 0 1125900 -344.76813 -344.76813 -0.0047355791 0.013959617 -0.010234573 -0.017931782 -344.76813 0 1126000 -344.76813 -344.76813 0.00052845725 -0.0057836501 -0.0034417512 0.010810773 -344.76813 0 1126100 -344.76813 -344.76813 -1.5105583e-05 -1.406448e-05 -1.432391e-05 -1.6928358e-05 -344.76813 0 1126200 -344.76813 -344.76813 2.1300744e-07 1.921981e-06 -1.0114208e-06 -2.7153784e-07 -344.76813 0 1126260 -344.76813 -344.76813 -3.7377192e-09 -1.1371813e-08 8.3491835e-09 -8.1905285e-09 -344.76813 0 Loop time of 22.7888 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 = -344.766841219 -344.768132292 -344.768132292 Force two-norm initial, final = 0.826349 2.97672e-11 Force max component initial, final = 0.529324 1.39539e-11 Final line search alpha, max atom move = 1 1.39539e-11 Iterations, force evaluations = 1075 2150 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.246 | 20.246 | 20.246 | 0.0 | 88.84 Neigh | 0.65083 | 0.65083 | 0.65083 | 0.0 | 2.86 Comm | 0.6288 | 0.6288 | 0.6288 | 0.0 | 2.76 Output | 0.00037694 | 0.00037694 | 0.00037694 | 0.0 | 0.00 Modify | 0.038923 | 0.038923 | 0.038923 | 0.0 | 0.17 Other | | 1.224 | | | 5.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5889 ave 5889 max 5889 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35906 ave 35906 max 35906 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35906 Ave neighs/atom = 309.534 Neighbor list builds = 113 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 : 1126260 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1126260 -344.71293 -344.71293 85.98314 -333.40965 225.09211 366.26697 -344.71293 0 1126300 -344.71379 -344.71379 -11.108477 -34.497641 -49.695873 50.868082 -344.71379 0 1126400 -344.71384 -344.71384 5.853703 1.7307201 2.1372718 13.693117 -344.71384 0 1126500 -344.71384 -344.71384 -0.20271493 -1.3806936 -1.2683796 2.0409284 -344.71384 0 1126600 -344.71384 -344.71384 0.86414202 1.0680941 1.0976816 0.4266504 -344.71384 0 1126700 -344.71384 -344.71384 0.47295574 0.37369789 0.020033276 1.0251361 -344.71384 0 1126800 -344.71384 -344.71384 -0.042393246 0.057648586 -0.14190214 -0.042926181 -344.71384 0 1126900 -344.71384 -344.71384 -0.056436579 0.049462366 -0.32434963 0.10557753 -344.71384 0 1127000 -344.71384 -344.71384 -0.019731173 0.0078637734 -0.043875024 -0.023182268 -344.71384 0 1127100 -344.71384 -344.71384 -0.0010762339 0.0020026315 -0.0045552153 -0.00067611794 -344.71384 0 1127200 -344.71384 -344.71384 6.1996014e-05 -0.00036074425 -5.8114019e-05 0.00060484631 -344.71384 0 1127300 -344.71384 -344.71384 -1.2595065e-07 -3.7760203e-06 3.7650552e-06 -3.668869e-07 -344.71384 0 1127314 -344.71384 -344.71384 -2.9107747e-06 -6.1495125e-06 -1.0644942e-05 8.0621308e-06 -344.71384 0 Loop time of 22.3452 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 = -344.71292827 -344.713840134 -344.713840134 Force two-norm initial, final = 0.680719 3.125e-08 Force max component initial, final = 0.449271 1.30568e-08 Final line search alpha, max atom move = 1 1.30568e-08 Iterations, force evaluations = 1054 2108 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.238 | 20.238 | 20.238 | 0.0 | 90.57 Neigh | 0.57114 | 0.57114 | 0.57114 | 0.0 | 2.56 Comm | 0.38549 | 0.38549 | 0.38549 | 0.0 | 1.73 Output | 0.00043917 | 0.00043917 | 0.00043917 | 0.0 | 0.00 Modify | 0.0022688 | 0.0022688 | 0.0022688 | 0.0 | 0.01 Other | | 1.147 | | | 5.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5889 ave 5889 max 5889 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35898 ave 35898 max 35898 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35898 Ave neighs/atom = 309.466 Neighbor list builds = 85 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 : 1127314 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1127314 -344.67293 -344.67293 60.389471 -235.69941 153.44979 263.41803 -344.67293 0 1127400 -344.67343 -344.67343 -0.28849534 -0.7874047 1.125058 -1.2031393 -344.67343 0 1127500 -344.67343 -344.67343 -0.14815704 1.2666772 1.0006753 -2.7118236 -344.67343 0 1127600 -344.67344 -344.67344 2.0899176 0.72669931 1.1531212 4.3899322 -344.67344 0 1127700 -344.67344 -344.67344 0.16613952 0.26397323 0.12588061 0.10856472 -344.67344 0 1127800 -344.67344 -344.67344 0.0012851806 0.00053509992 0.0013303603 0.0019900814 -344.67344 0 1127900 -344.67344 -344.67344 4.8351209e-05 -0.00034144659 -3.380627e-06 0.00048988084 -344.67344 0 1127974 -344.67344 -344.67344 3.8988266e-05 -5.7259364e-06 3.870319e-05 8.3987543e-05 -344.67344 0 Loop time of 14.4151 on 1 procs for 660 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 = -344.672933306 -344.673435582 -344.673435582 Force two-norm initial, final = 0.483091 1.14079e-07 Force max component initial, final = 0.323143 1.03025e-07 Final line search alpha, max atom move = 1 1.03025e-07 Iterations, force evaluations = 660 1320 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.855 | 12.855 | 12.855 | 0.0 | 89.18 Neigh | 0.39095 | 0.39095 | 0.39095 | 0.0 | 2.71 Comm | 0.25304 | 0.25304 | 0.25304 | 0.0 | 1.76 Output | 0.00022769 | 0.00022769 | 0.00022769 | 0.0 | 0.00 Modify | 0.0014031 | 0.0014031 | 0.0014031 | 0.0 | 0.01 Other | | 0.9146 | | | 6.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5889 ave 5889 max 5889 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35886 ave 35886 max 35886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35886 Ave neighs/atom = 309.362 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 : 1127974 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1127974 -344.65008 -344.65008 37.506323 -126.32936 89.011641 149.83669 -344.65008 0 1128000 -344.65024 -344.65024 0.052628691 -2.5780221 -0.89033241 3.6262406 -344.65024 0 1128100 -344.65025 -344.65025 -0.54188163 -3.162153 3.6842959 -2.1477878 -344.65025 0 1128200 -344.65025 -344.65025 0.14460606 0.85299765 0.25565245 -0.67483193 -344.65025 0 1128300 -344.65025 -344.65025 -0.01209122 -0.11212482 -0.058603173 0.13445434 -344.65025 0 1128400 -344.65025 -344.65025 -0.36385618 -0.41294171 -0.14480642 -0.53382042 -344.65025 0 1128430 -344.65025 -344.65025 0.021844305 0.033681456 0.0034751689 0.02837629 -344.65025 0 Loop time of 10.0065 on 1 procs for 456 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 = -344.650083928 -344.650248935 -344.650248935 Force two-norm initial, final = 0.270415 6.10293e-05 Force max component initial, final = 0.183822 4.13257e-05 Final line search alpha, max atom move = 1 4.13257e-05 Iterations, force evaluations = 456 912 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.1723 | 9.1723 | 9.1723 | 0.0 | 91.66 Neigh | 0.23069 | 0.23069 | 0.23069 | 0.0 | 2.31 Comm | 0.16918 | 0.16918 | 0.16918 | 0.0 | 1.69 Output | 0.00018811 | 0.00018811 | 0.00018811 | 0.0 | 0.00 Modify | 0.021348 | 0.021348 | 0.021348 | 0.0 | 0.21 Other | | 0.4128 | | | 4.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5889 ave 5889 max 5889 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35850 ave 35850 max 35850 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35850 Ave neighs/atom = 309.052 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 : 1128430 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1128430 -344.64605 -344.64605 5.2292258 -24.723534 20.471228 19.939984 -344.64605 0 1128500 -344.64606 -344.64606 -1.0186415 2.6815901 -2.8581567 -2.8793579 -344.64606 0 1128600 -344.64606 -344.64606 0.24306048 0.8653117 0.25104173 -0.38717198 -344.64606 0 1128700 -344.64606 -344.64606 -0.082280378 -0.2104354 -0.034158224 -0.0022475084 -344.64606 0 1128800 -344.64606 -344.64606 -9.0005857e-05 -0.00095830556 -0.00079235522 0.0014806432 -344.64606 0 1128900 -344.64606 -344.64606 -0.0012988448 -0.00063822149 -0.0013608784 -0.0018974347 -344.64606 0 1129000 -344.64606 -344.64606 -2.4639546e-08 -2.316586e-07 1.1445603e-07 4.3283931e-08 -344.64606 0 1129095 -344.64606 -344.64606 -4.9821083e-08 -2.7635855e-07 -3.4121229e-08 1.6101653e-07 -344.64606 0 Loop time of 14.1141 on 1 procs for 665 steps with 116 atoms 97.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -344.646045272 -344.646062745 -344.646062745 Force two-norm initial, final = 0.0496473 4.0647e-10 Force max component initial, final = 0.0303325 3.39062e-10 Final line search alpha, max atom move = 1 3.39062e-10 Iterations, force evaluations = 665 1330 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.9 | 12.9 | 12.9 | 0.0 | 91.40 Neigh | 0.075224 | 0.075224 | 0.075224 | 0.0 | 0.53 Comm | 0.38485 | 0.38485 | 0.38485 | 0.0 | 2.73 Output | 0.00023222 | 0.00023222 | 0.00023222 | 0.0 | 0.00 Modify | 0.02177 | 0.02177 | 0.02177 | 0.0 | 0.15 Other | | 0.732 | | | 5.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5881 ave 5881 max 5881 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35854 ave 35854 max 35854 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35854 Ave neighs/atom = 309.086 Neighbor list builds = 12 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1129095 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1129095 -344.66103 -344.66103 -24.983373 79.259812 -47.989099 -106.22083 -344.66103 0 1129100 -344.66108 -344.66108 -31.065693 1.3315117 -98.919764 4.391174 -344.66108 0 1129200 -344.66111 -344.66111 -0.44861923 0.81781952 -0.83621402 -1.3274632 -344.66111 0 1129300 -344.66111 -344.66111 0.17894748 0.069456596 0.16403323 0.30335261 -344.66111 0 1129400 -344.66111 -344.66111 0.042580303 -0.012510799 0.05660748 0.083644226 -344.66111 0 1129500 -344.66111 -344.66111 0.016962611 0.049682961 0.012605477 -0.011400605 -344.66111 0 1129600 -344.66111 -344.66111 -0.0032403856 -0.0025393178 0.005455096 -0.012636935 -344.66111 0 1129661 -344.66111 -344.66111 -0.0009516979 -0.0013105226 -0.000973493 -0.0005710781 -344.66111 0 Loop time of 11.8649 on 1 procs for 566 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 = -344.661033562 -344.661108255 -344.661108255 Force two-norm initial, final = 0.177099 2.13083e-06 Force max component initial, final = 0.13032 1.60773e-06 Final line search alpha, max atom move = 1 1.60773e-06 Iterations, force evaluations = 566 1132 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.99 | 10.99 | 10.99 | 0.0 | 92.62 Neigh | 0.077624 | 0.077624 | 0.077624 | 0.0 | 0.65 Comm | 0.22295 | 0.22295 | 0.22295 | 0.0 | 1.88 Output | 0.020608 | 0.020608 | 0.020608 | 0.0 | 0.17 Modify | 0.0011799 | 0.0011799 | 0.0011799 | 0.0 | 0.01 Other | | 0.5528 | | | 4.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5881 ave 5881 max 5881 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35858 ave 35858 max 35858 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35858 Ave neighs/atom = 309.121 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 : 1129661 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1129661 -344.69405 -344.69405 -48.868257 188.32115 -115.78171 -219.14421 -344.69405 0 1129700 -344.69436 -344.69436 -3.239052 -25.258398 9.2722559 6.2689864 -344.69436 0 1129800 -344.69438 -344.69438 -1.1141452 -2.0486431 -2.4298559 1.1360634 -344.69438 0 1129900 -344.69438 -344.69438 -0.086605102 0.15613449 0.15443534 -0.57038513 -344.69438 0 1130000 -344.69438 -344.69438 -0.27175225 -0.54345552 0.2954037 -0.56720493 -344.69438 0 1130088 -344.69438 -344.69438 0.0029367593 0.0027220043 0.0033256385 0.002762635 -344.69438 0 Loop time of 9.66847 on 1 procs for 427 steps with 116 atoms 95.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -344.694047517 -344.694378091 -344.694378091 Force two-norm initial, final = 0.390183 9.10626e-06 Force max component initial, final = 0.268854 4.08006e-06 Final line search alpha, max atom move = 1 4.08006e-06 Iterations, force evaluations = 427 854 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.7045 | 8.7045 | 8.7045 | 0.0 | 90.03 Neigh | 0.3161 | 0.3161 | 0.3161 | 0.0 | 3.27 Comm | 0.21332 | 0.21332 | 0.21332 | 0.0 | 2.21 Output | 0.00014496 | 0.00014496 | 0.00014496 | 0.0 | 0.00 Modify | 0.0013623 | 0.0013623 | 0.0013623 | 0.0 | 0.01 Other | | 0.433 | | | 4.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5880 ave 5880 max 5880 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35874 ave 35874 max 35874 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35874 Ave neighs/atom = 309.259 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 : 1130088 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1130088 -344.74267 -344.74267 -85.360249 277.12973 -193.96969 -339.24079 -344.74267 0 1130100 -344.74326 -344.74326 -10.223376 -24.453352 -22.382569 16.165792 -344.74326 0 1130200 -344.74341 -344.74341 15.807751 21.513083 16.463671 9.4464984 -344.74341 0 1130300 -344.74342 -344.74342 0.0018871956 -0.24299372 0.039677499 0.20897781 -344.74342 0 1130400 -344.74342 -344.74342 0.43839836 0.40323589 0.346581 0.56537818 -344.74342 0 1130500 -344.74342 -344.74342 0.0013025951 -0.02873723 0.012977406 0.019667609 -344.74342 0 1130600 -344.74342 -344.74342 -0.00018876604 2.3932037e-06 0.00056181337 -0.0011305047 -344.74342 0 1130619 -344.74342 -344.74342 -0.0021388676 -0.0031337492 -0.001469513 -0.0018133407 -344.74342 0 Loop time of 11.5582 on 1 procs for 531 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 = -344.742671334 -344.743416 -344.743416 Force two-norm initial, final = 0.599354 4.80215e-06 Force max component initial, final = 0.416171 3.84338e-06 Final line search alpha, max atom move = 1 3.84338e-06 Iterations, force evaluations = 531 1062 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.465 | 10.465 | 10.465 | 0.0 | 90.55 Neigh | 0.32549 | 0.32549 | 0.32549 | 0.0 | 2.82 Comm | 0.095522 | 0.095522 | 0.095522 | 0.0 | 0.83 Output | 0.00023746 | 0.00023746 | 0.00023746 | 0.0 | 0.00 Modify | 0.0011251 | 0.0011251 | 0.0011251 | 0.0 | 0.01 Other | | 0.6704 | | | 5.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5879 ave 5879 max 5879 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35882 ave 35882 max 35882 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35882 Ave neighs/atom = 309.328 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 : 1130619 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1130619 -344.80288 -344.80288 -88.842158 385.13453 -250.92824 -400.73277 -344.80288 0 1130700 -344.80398 -344.80398 -0.55364503 0.40866553 -2.8698911 0.80029047 -344.80398 0 1130800 -344.804 -344.804 -0.92179733 -2.4376785 -0.83097557 0.50326205 -344.804 0 1130900 -344.804 -344.804 0.17880491 0.49550022 0.44947014 -0.40855562 -344.804 0 1131000 -344.804 -344.804 0.29880103 1.4307259 -0.96533406 0.43101127 -344.804 0 1131100 -344.804 -344.804 0.68820852 0.31431272 1.2020007 0.54831217 -344.804 0 1131200 -344.804 -344.804 -0.001643707 0.0043260271 -0.052921234 0.043664086 -344.804 0 1131300 -344.804 -344.804 0.069737813 0.051429839 -0.0046449433 0.16242854 -344.804 0 1131400 -344.804 -344.804 -0.0090055358 -0.0030200699 -0.02427909 0.0002825521 -344.804 0 1131500 -344.804 -344.804 0.0015542664 0.0013404325 0.0017998182 0.0015225485 -344.804 0 1131600 -344.804 -344.804 0.00035151647 0.00065809697 0.00022347577 0.00017297667 -344.804 0 1131700 -344.804 -344.804 -2.0547528e-08 -4.1193679e-09 -3.2912619e-08 -2.4610597e-08 -344.804 0 1131721 -344.804 -344.804 1.5554388e-06 1.6037833e-06 1.7635595e-06 1.2989735e-06 -344.804 0 Loop time of 24.7072 on 1 procs for 1102 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 = -344.802883545 -344.803996835 -344.803996835 Force two-norm initial, final = 0.761557 3.5859e-09 Force max component initial, final = 0.491563 2.16361e-09 Final line search alpha, max atom move = 1 2.16361e-09 Iterations, force evaluations = 1102 2204 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.572 | 22.572 | 22.572 | 0.0 | 91.36 Neigh | 0.55465 | 0.55465 | 0.55465 | 0.0 | 2.24 Comm | 0.40632 | 0.40632 | 0.40632 | 0.0 | 1.64 Output | 0.0211 | 0.0211 | 0.0211 | 0.0 | 0.09 Modify | 0.0028946 | 0.0028946 | 0.0028946 | 0.0 | 0.01 Other | | 1.15 | | | 4.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5878 ave 5878 max 5878 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35870 ave 35870 max 35870 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35870 Ave neighs/atom = 309.224 Neighbor list builds = 74 Dangerous builds = 50 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1131721 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1131721 -344.86902 -344.86902 -108.74692 426.94572 -321.78559 -431.40089 -344.86902 0 1131800 -344.87034 -344.87034 -2.2853618 -10.847753 -20.822876 24.814543 -344.87034 0 1131900 -344.87036 -344.87036 -2.792976 -3.1121622 -0.5412689 -4.725497 -344.87036 0 1132000 -344.87036 -344.87036 -0.073467869 -1.3458163 0.25928098 0.86613169 -344.87036 0 1132100 -344.87036 -344.87036 0.027298175 0.57169114 -0.52921433 0.03941772 -344.87036 0 1132200 -344.87036 -344.87036 -0.017311914 0.048908932 -0.093099973 -0.0077446994 -344.87036 0 1132300 -344.87036 -344.87036 -0.012786843 -0.014396007 -0.016882443 -0.0070820785 -344.87036 0 1132400 -344.87036 -344.87036 -0.001944073 -0.0039510945 0.00088086143 -0.002761986 -344.87036 0 1132473 -344.87036 -344.87036 -4.3886196e-06 -2.9085741e-05 -3.2081642e-05 4.8001524e-05 -344.87036 0 Loop time of 16.8402 on 1 procs for 752 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 = -344.869015959 -344.870358829 -344.870358829 Force two-norm initial, final = 0.857018 1.04743e-07 Force max component initial, final = 0.529163 5.8885e-08 Final line search alpha, max atom move = 1 5.8885e-08 Iterations, force evaluations = 752 1504 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.113 | 15.113 | 15.113 | 0.0 | 89.74 Neigh | 0.4848 | 0.4848 | 0.4848 | 0.0 | 2.88 Comm | 0.30227 | 0.30227 | 0.30227 | 0.0 | 1.79 Output | 0.020667 | 0.020667 | 0.020667 | 0.0 | 0.12 Modify | 0.0016215 | 0.0016215 | 0.0016215 | 0.0 | 0.01 Other | | 0.9178 | | | 5.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5886 ave 5886 max 5886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35882 ave 35882 max 35882 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35882 Ave neighs/atom = 309.328 Neighbor list builds = 72 Dangerous builds = 43 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1132473 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1132473 -344.93278 -344.93278 -95.211844 479.05728 -357.56803 -407.12478 -344.93278 0 1132500 -344.93395 -344.93395 -4.8127935 -8.8532025 2.2205821 -7.8057602 -344.93395 0 1132600 -344.93405 -344.93405 1.6414849 1.1164183 3.6182805 0.18975584 -344.93405 0 1132700 -344.93405 -344.93405 -2.2751932 -6.780918 -3.0517648 3.0071033 -344.93405 0 1132800 -344.93405 -344.93405 -0.23248895 0.01254024 -0.24976396 -0.46024312 -344.93405 0 1132887 -344.93405 -344.93405 -0.031776918 -0.036070763 -0.065770603 0.0065106116 -344.93405 0 Loop time of 9.4423 on 1 procs for 414 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 = -344.932784435 -344.934054348 -344.934054348 Force two-norm initial, final = 0.899534 0.00010313 Force max component initial, final = 0.587554 8.06779e-05 Final line search alpha, max atom move = 1 8.06779e-05 Iterations, force evaluations = 414 828 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.5014 | 8.5014 | 8.5014 | 0.0 | 90.04 Neigh | 0.41961 | 0.41961 | 0.41961 | 0.0 | 4.44 Comm | 0.15364 | 0.15364 | 0.15364 | 0.0 | 1.63 Output | 0.00014782 | 0.00014782 | 0.00014782 | 0.0 | 0.00 Modify | 0.00088286 | 0.00088286 | 0.00088286 | 0.0 | 0.01 Other | | 0.3666 | | | 3.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5878 ave 5878 max 5878 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35874 ave 35874 max 35874 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35874 Ave neighs/atom = 309.259 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 : 1132887 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1132887 -344.98417 -344.98417 -82.544804 484.65231 -399.80475 -332.48197 -344.98417 0 1132900 -344.98493 -344.98493 -8.3276684 -17.659737 -11.687186 4.3639178 -344.98493 0 1133000 -344.98509 -344.98509 0.89394033 3.9988248 0.09341408 -1.4104179 -344.98509 0 1133100 -344.9851 -344.9851 -2.7852829 -1.0209382 -2.8003692 -4.5345412 -344.9851 0 1133200 -344.9851 -344.9851 -0.45103338 -0.43254979 -0.3883509 -0.53219946 -344.9851 0 1133300 -344.9851 -344.9851 0.00074978496 0.0069244052 0.0024949635 -0.0071700139 -344.9851 0 1133396 -344.9851 -344.9851 0.0051309606 0.0034826883 0.0072358644 0.0046743292 -344.9851 0 Loop time of 11.5917 on 1 procs for 509 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 = -344.98417164 -344.985096407 -344.985096407 Force two-norm initial, final = 0.880137 1.1776e-05 Force max component initial, final = 0.594358 8.87553e-06 Final line search alpha, max atom move = 1 8.87553e-06 Iterations, force evaluations = 509 1018 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.02 | 10.02 | 10.02 | 0.0 | 86.44 Neigh | 0.67653 | 0.67653 | 0.67653 | 0.0 | 5.84 Comm | 0.26794 | 0.26794 | 0.26794 | 0.0 | 2.31 Output | 0.00018501 | 0.00018501 | 0.00018501 | 0.0 | 0.00 Modify | 0.0010889 | 0.0010889 | 0.0010889 | 0.0 | 0.01 Other | | 0.6255 | | | 5.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5878 ave 5878 max 5878 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35878 ave 35878 max 35878 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35878 Ave neighs/atom = 309.293 Neighbor list builds = 88 Dangerous builds = 52 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1133396 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1133396 -345.01248 -345.01248 -42.30186 475.82331 -420.80071 -181.92818 -345.01248 0 1133400 -345.01274 -345.01274 171.25205 137.0337 117.66285 259.0596 -345.01274 0 1133500 -345.01291 -345.01291 0.94898765 0.320702 0.14925211 2.3770089 -345.01291 0 1133600 -345.01291 -345.01291 -1.8733299 -2.7617122 -2.1199257 -0.73835177 -345.01291 0 1133700 -345.01291 -345.01291 1.0926281 1.394449 0.91656634 0.96686915 -345.01291 0 1133800 -345.01291 -345.01291 0.0010466503 -0.006519528 -0.0033860228 0.013045502 -345.01291 0 1133885 -345.01291 -345.01291 0.0053464541 0.019578369 0.0084013797 -0.011940386 -345.01291 0 Loop time of 10.9539 on 1 procs for 489 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 = -345.012480109 -345.012908158 -345.012908158 Force two-norm initial, final = 0.813187 3.04009e-05 Force max component initial, final = 0.583481 2.39985e-05 Final line search alpha, max atom move = 1 2.39985e-05 Iterations, force evaluations = 489 978 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.8348 | 9.8348 | 9.8348 | 0.0 | 89.78 Neigh | 0.43312 | 0.43312 | 0.43312 | 0.0 | 3.95 Comm | 0.16856 | 0.16856 | 0.16856 | 0.0 | 1.54 Output | 0.016484 | 0.016484 | 0.016484 | 0.0 | 0.15 Modify | 0.0010569 | 0.0010569 | 0.0010569 | 0.0 | 0.01 Other | | 0.4998 | | | 4.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5878 ave 5878 max 5878 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35878 ave 35878 max 35878 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35878 Ave neighs/atom = 309.293 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 : 1133885 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1133885 -345.00762 -345.00762 11.353272 424.01889 -423.21802 33.258947 -345.00762 0 1133900 -345.00782 -345.00782 -0.16870085 1.2136856 0.92908473 -2.6488729 -345.00782 0 1134000 -345.00782 -345.00782 0.079767715 -0.05788319 -1.2751579 1.5723443 -345.00782 0 1134100 -345.00782 -345.00782 0.39736159 0.20749287 0.31093575 0.67365615 -345.00782 0 1134200 -345.00782 -345.00782 0.11350097 0.090530368 -0.023739775 0.27371231 -345.00782 0 1134300 -345.00782 -345.00782 -0.0059336181 -0.03060703 0.01893963 -0.0061334542 -345.00782 0 1134333 -345.00782 -345.00782 0.0014563053 -0.025982335 0.051977426 -0.021626175 -345.00782 0 Loop time of 9.81382 on 1 procs for 448 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 = -345.007623458 -345.007824731 -345.007824731 Force two-norm initial, final = 0.736271 9.1256e-05 Force max component initial, final = 0.519934 6.37556e-05 Final line search alpha, max atom move = 1 6.37556e-05 Iterations, force evaluations = 448 896 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.018 | 9.018 | 9.018 | 0.0 | 91.89 Neigh | 0.20579 | 0.20579 | 0.20579 | 0.0 | 2.10 Comm | 0.12785 | 0.12785 | 0.12785 | 0.0 | 1.30 Output | 0.00023174 | 0.00023174 | 0.00023174 | 0.0 | 0.00 Modify | 0.022599 | 0.022599 | 0.022599 | 0.0 | 0.23 Other | | 0.4393 | | | 4.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5878 ave 5878 max 5878 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35878 ave 35878 max 35878 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35878 Ave neighs/atom = 309.293 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 : 1134333 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1134333 -344.96217 -344.96217 75.137404 332.24165 -405.82776 298.99832 -344.96217 0 1134400 -344.96289 -344.96289 -17.640732 -39.626059 -1.0129975 -12.28314 -344.96289 0 1134500 -344.96291 -344.96291 3.6537674 2.5385805 3.1355761 5.2871456 -344.96291 0 1134600 -344.96291 -344.96291 1.0735303 0.80087632 0.93896339 1.4807513 -344.96291 0 1134700 -344.96291 -344.96291 -0.013245574 -0.060940106 -0.0046769393 0.025880322 -344.96291 0 1134800 -344.96291 -344.96291 2.9693169e-05 -1.6849713e-05 5.9820439e-05 4.6108783e-05 -344.96291 0 1134900 -344.96291 -344.96291 3.1032555e-08 -6.6428447e-09 5.6203336e-08 4.3537172e-08 -344.96291 0 1134977 -344.96291 -344.96291 -8.5972147e-10 5.5155536e-10 -3.5713259e-09 4.4060618e-10 -344.96291 0 Loop time of 14.1164 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 = -344.962174097 -344.96291462 -344.96291462 Force two-norm initial, final = 0.748878 7.86768e-12 Force max component initial, final = 0.497633 4.38081e-12 Final line search alpha, max atom move = 1 4.38081e-12 Iterations, force evaluations = 644 1288 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.838 | 12.838 | 12.838 | 0.0 | 90.95 Neigh | 0.44196 | 0.44196 | 0.44196 | 0.0 | 3.13 Comm | 0.10003 | 0.10003 | 0.10003 | 0.0 | 0.71 Output | 0.0002501 | 0.0002501 | 0.0002501 | 0.0 | 0.00 Modify | 0.0014298 | 0.0014298 | 0.0014298 | 0.0 | 0.01 Other | | 0.7344 | | | 5.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5878 ave 5878 max 5878 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35874 ave 35874 max 35874 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35874 Ave neighs/atom = 309.259 Neighbor list builds = 47 Dangerous builds = 26 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1134977 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1134977 -344.87396 -344.87396 135.03821 205.16081 -381.1561 581.10992 -344.87396 0 1135000 -344.87601 -344.87601 -15.638827 -42.002561 -3.180689 -1.7332315 -344.87601 0 1135100 -344.87624 -344.87624 -0.90682976 2.5208884 0.27973514 -5.5211128 -344.87624 0 1135200 -344.87625 -344.87625 0.48664368 0.43480319 0.41854913 0.60657873 -344.87625 0 1135300 -344.87625 -344.87625 -0.18538584 -0.82105217 1.0607714 -0.79587673 -344.87625 0 1135400 -344.87625 -344.87625 0.0047842548 0.055183206 -0.15803184 0.1172014 -344.87625 0 1135500 -344.87625 -344.87625 -0.0019144999 0.0057151659 -0.002699406 -0.0087592595 -344.87625 0 1135600 -344.87625 -344.87625 -0.00400389 0.011780306 -0.019212213 -0.0045797625 -344.87625 0 1135700 -344.87625 -344.87625 1.1433716e-05 -0.00010245407 -0.00011940677 0.00025616198 -344.87625 0 1135767 -344.87625 -344.87625 -4.3906378e-10 1.0082826e-08 -1.5519325e-08 4.1193077e-09 -344.87625 0 Loop time of 17.7764 on 1 procs for 790 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 = -344.873958163 -344.87624706 -344.87624706 Force two-norm initial, final = 0.91439 1.06468e-10 Force max component initial, final = 0.712619 3.31253e-11 Final line search alpha, max atom move = 1 3.31253e-11 Iterations, force evaluations = 790 1580 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.93 | 15.93 | 15.93 | 0.0 | 89.61 Neigh | 0.56739 | 0.56739 | 0.56739 | 0.0 | 3.19 Comm | 0.35025 | 0.35025 | 0.35025 | 0.0 | 1.97 Output | 0.00028706 | 0.00028706 | 0.00028706 | 0.0 | 0.00 Modify | 0.0017216 | 0.0017216 | 0.0017216 | 0.0 | 0.01 Other | | 0.9271 | | | 5.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5880 ave 5880 max 5880 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35882 ave 35882 max 35882 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35882 Ave neighs/atom = 309.328 Neighbor list builds = 84 Dangerous builds = 50 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1135767 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1135767 -344.74685 -344.74685 197.04294 68.352659 -334.41576 857.19192 -344.74685 0 1135800 -344.75126 -344.75126 10.300359 29.094509 22.850094 -21.043526 -344.75126 0 1135900 -344.75156 -344.75156 18.931328 14.010099 34.597548 8.1863353 -344.75156 0 1136000 -344.75156 -344.75156 -1.369683 -2.0726878 -2.7147713 0.67841003 -344.75156 0 1136100 -344.75157 -344.75157 -1.0041319 -0.55382402 -0.33389473 -2.1246769 -344.75157 0 1136200 -344.75157 -344.75157 0.05746696 0.35322903 0.11018528 -0.29101343 -344.75157 0 1136245 -344.75157 -344.75157 -0.027897689 -0.033935227 -0.024909578 -0.024848262 -344.75157 0 Loop time of 10.9162 on 1 procs for 478 steps with 116 atoms 97.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -344.746849859 -344.751565908 -344.751565908 Force two-norm initial, final = 1.17458 8.90349e-05 Force max component initial, final = 1.05132 4.16295e-05 Final line search alpha, max atom move = 1 4.16295e-05 Iterations, force evaluations = 478 956 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.4168 | 9.4168 | 9.4168 | 0.0 | 86.26 Neigh | 0.65511 | 0.65511 | 0.65511 | 0.0 | 6.00 Comm | 0.21031 | 0.21031 | 0.21031 | 0.0 | 1.93 Output | 0.00023389 | 0.00023389 | 0.00023389 | 0.0 | 0.00 Modify | 0.021383 | 0.021383 | 0.021383 | 0.0 | 0.20 Other | | 0.6123 | | | 5.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5881 ave 5881 max 5881 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35874 ave 35874 max 35874 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35874 Ave neighs/atom = 309.259 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 : 1136245 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1136245 -344.58991 -344.58991 259.31942 -50.100616 -275.95843 1104.0173 -344.58991 0 1136300 -344.59707 -344.59707 32.444823 -11.863199 5.6934863 103.50418 -344.59707 0 1136400 -344.59728 -344.59728 -0.13418771 -0.18905786 2.5937679 -2.8072732 -344.59728 0 1136500 -344.59729 -344.59729 1.8548569 1.154465 5.2977047 -0.88759911 -344.59729 0 1136600 -344.59729 -344.59729 0.058044442 0.075124136 0.087630966 0.011378224 -344.59729 0 1136700 -344.59729 -344.59729 -0.22022451 -0.23099242 -0.55597113 0.12629003 -344.59729 0 1136800 -344.59729 -344.59729 0.12440128 0.26833107 0.22983202 -0.12495925 -344.59729 0 1136900 -344.59729 -344.59729 0.011279308 0.0062938454 2.5976271e-05 0.027518103 -344.59729 0 1137000 -344.59729 -344.59729 0.0081022348 -0.00031321557 0.016246031 0.0083738888 -344.59729 0 1137100 -344.59729 -344.59729 3.854789e-08 7.309603e-08 5.5124296e-08 -1.2576657e-08 -344.59729 0 1137129 -344.59729 -344.59729 2.9401591e-07 1.3334373e-07 4.3195554e-07 3.1674845e-07 -344.59729 0 Loop time of 19.914 on 1 procs for 884 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 = -344.589914952 -344.597286432 -344.597286432 Force two-norm initial, final = 1.45266 7.3355e-10 Force max component initial, final = 1.35432 5.30091e-10 Final line search alpha, max atom move = 1 5.30091e-10 Iterations, force evaluations = 884 1768 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.795 | 17.795 | 17.795 | 0.0 | 89.36 Neigh | 0.51913 | 0.51913 | 0.51913 | 0.0 | 2.61 Comm | 0.36079 | 0.36079 | 0.36079 | 0.0 | 1.81 Output | 0.00032425 | 0.00032425 | 0.00032425 | 0.0 | 0.00 Modify | 0.0019314 | 0.0019314 | 0.0019314 | 0.0 | 0.01 Other | | 1.237 | | | 6.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5890 ave 5890 max 5890 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35886 ave 35886 max 35886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35886 Ave neighs/atom = 309.362 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 : 1137129 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1137129 -344.41441 -344.41441 309.31244 -142.18558 -215.85924 1285.9821 -344.41441 0 1137200 -344.42357 -344.42357 -81.44776 -186.3036 -37.344502 -20.695181 -344.42357 0 1137300 -344.42386 -344.42386 -4.3413782 3.9982884 -21.964608 4.9421849 -344.42386 0 1137400 -344.42387 -344.42387 0.098206642 0.54394759 2.1731645 -2.4224921 -344.42387 0 1137500 -344.42387 -344.42387 -1.5610461 -1.1163871 -1.1655656 -2.4011855 -344.42387 0 1137600 -344.42387 -344.42387 -0.12103024 -0.16764306 -0.25223461 0.056786965 -344.42387 0 1137700 -344.42387 -344.42387 -0.094471209 0.00022237584 -0.097818791 -0.18581721 -344.42387 0 1137800 -344.42387 -344.42387 0.049156736 0.06419892 0.044392973 0.038878316 -344.42387 0 1137900 -344.42387 -344.42387 -0.01067815 -0.015813911 -0.0040346902 -0.012185848 -344.42387 0 1138000 -344.42387 -344.42387 -2.1101221e-06 -8.1331564e-06 -2.9641102e-06 4.7669001e-06 -344.42387 0 1138100 -344.42387 -344.42387 -1.1582428e-07 -5.4877474e-07 -8.3956938e-07 1.0408713e-06 -344.42387 0 1138133 -344.42387 -344.42387 -4.0746669e-11 5.2443702e-08 -4.1896413e-08 -1.0669528e-08 -344.42387 0 Loop time of 22.7501 on 1 procs for 1004 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 = -344.414405553 -344.423871487 -344.423871487 Force two-norm initial, final = 1.67236 9.42997e-11 Force max component initial, final = 1.57797 6.43837e-11 Final line search alpha, max atom move = 1 6.43837e-11 Iterations, force evaluations = 1004 2008 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.962 | 19.962 | 19.962 | 0.0 | 87.74 Neigh | 1.0639 | 1.0639 | 1.0639 | 0.0 | 4.68 Comm | 0.54303 | 0.54303 | 0.54303 | 0.0 | 2.39 Output | 0.00037575 | 0.00037575 | 0.00037575 | 0.0 | 0.00 Modify | 0.0022109 | 0.0022109 | 0.0022109 | 0.0 | 0.01 Other | | 1.179 | | | 5.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5890 ave 5890 max 5890 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35834 ave 35834 max 35834 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35834 Ave neighs/atom = 308.914 Neighbor list builds = 148 Dangerous builds = 96 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1138133 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1138133 -344.23149 -344.23149 326.24165 -228.11794 -167.11183 1373.9547 -344.23149 0 1138200 -344.2418 -344.2418 5.8567589 5.9136548 -1.0741444 12.730766 -344.2418 0 1138300 -344.24198 -344.24198 -8.9283177 -14.44404 -18.554687 6.213774 -344.24198 0 1138400 -344.24198 -344.24198 4.3348717 2.8605761 3.6163539 6.5276852 -344.24198 0 1138500 -344.24198 -344.24198 0.79418358 -0.093284406 2.4965007 -0.020665543 -344.24198 0 1138600 -344.24198 -344.24198 0.04750945 -0.339639 -0.024453609 0.50662096 -344.24198 0 1138700 -344.24198 -344.24198 0.022331049 0.064838715 0.098233864 -0.096079432 -344.24198 0 1138800 -344.24198 -344.24198 -0.066120699 -0.077321773 -0.018090928 -0.1029494 -344.24198 0 1138882 -344.24198 -344.24198 0.010273209 0.012473008 0.010435405 0.0079112131 -344.24198 0 Loop time of 17.5134 on 1 procs for 749 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 = -344.231491175 -344.241984471 -344.241984471 Force two-norm initial, final = 1.78783 2.56585e-05 Force max component initial, final = 1.68648 1.53189e-05 Final line search alpha, max atom move = 1 1.53189e-05 Iterations, force evaluations = 749 1498 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.154 | 15.154 | 15.154 | 0.0 | 86.53 Neigh | 1.1263 | 1.1263 | 1.1263 | 0.0 | 6.43 Comm | 0.2839 | 0.2839 | 0.2839 | 0.0 | 1.62 Output | 0.00026369 | 0.00026369 | 0.00026369 | 0.0 | 0.00 Modify | 0.0016484 | 0.0016484 | 0.0016484 | 0.0 | 0.01 Other | | 0.9468 | | | 5.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5890 ave 5890 max 5890 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35786 ave 35786 max 35786 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35786 Ave neighs/atom = 308.5 Neighbor list builds = 166 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 : 1138882 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1138882 -344.05067 -344.05067 324.10311 -286.49573 -125.59806 1384.4031 -344.05067 0 1138900 -344.05951 -344.05951 -16.107143 114.59518 89.95332 -252.86993 -344.05951 0 1139000 -344.06107 -344.06107 -46.437924 -52.954671 -47.438921 -38.92018 -344.06107 0 1139100 -344.06109 -344.06109 -0.39629009 -1.5316562 -0.92892306 1.271709 -344.06109 0 1139200 -344.06109 -344.06109 1.8085087 0.24549675 2.342692 2.8373373 -344.06109 0 1139300 -344.06109 -344.06109 0.62016747 0.35840193 0.90525942 0.59684107 -344.06109 0 1139400 -344.06109 -344.06109 0.0049705634 -0.18904029 0.017892199 0.18605978 -344.06109 0 1139500 -344.06109 -344.06109 0.089857633 0.19780972 0.079413553 -0.0076503725 -344.06109 0 1139600 -344.06109 -344.06109 0.00041176084 -0.0015675782 -0.0012341459 0.0040370067 -344.06109 0 1139700 -344.06109 -344.06109 1.609022e-06 5.0495689e-06 -2.4554706e-06 2.2329676e-06 -344.06109 0 1139781 -344.06109 -344.06109 -1.7800838e-07 -4.9020556e-08 1.5882691e-07 -6.4383151e-07 -344.06109 0 Loop time of 20.3527 on 1 procs for 899 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 = -344.050671924 -344.06109123 -344.06109123 Force two-norm initial, final = 1.80803 1.75968e-09 Force max component initial, final = 1.69993 7.90432e-10 Final line search alpha, max atom move = 1 7.90432e-10 Iterations, force evaluations = 899 1798 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.195 | 18.195 | 18.195 | 0.0 | 89.40 Neigh | 0.76106 | 0.76106 | 0.76106 | 0.0 | 3.74 Comm | 0.33999 | 0.33999 | 0.33999 | 0.0 | 1.67 Output | 0.00034428 | 0.00034428 | 0.00034428 | 0.0 | 0.00 Modify | 0.0019472 | 0.0019472 | 0.0019472 | 0.0 | 0.01 Other | | 1.055 | | | 5.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5890 ave 5890 max 5890 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35766 ave 35766 max 35766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35766 Ave neighs/atom = 308.328 Neighbor list builds = 108 Dangerous builds = 66 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1139781 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1139781 -344.0877 -344.0877 -54.029614 -3.9209794 46.984696 -205.15256 -344.0877 0 1139800 -344.0879 -344.0879 5.1516036 5.0227764 5.2957585 5.1362759 -344.0879 0 1139900 -344.08793 -344.08793 -2.3826517 -3.9668067 1.2231243 -4.4042727 -344.08793 0 1140000 -344.08794 -344.08794 -0.49612394 -0.80153936 -1.3898974 0.70306493 -344.08794 0 1140100 -344.08794 -344.08794 0.22614392 0.37500141 0.28871496 0.014715385 -344.08794 0 1140200 -344.08794 -344.08794 0.085076341 0.034961232 0.15976326 0.060504527 -344.08794 0 1140300 -344.08794 -344.08794 0.079215577 0.11155077 0.088975721 0.037120237 -344.08794 0 1140359 -344.08794 -344.08794 -0.027119099 -0.02235589 -0.054006689 -0.0049947188 -344.08794 0 Loop time of 12.8765 on 1 procs for 578 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 = -344.087703325 -344.087936749 -344.087936749 Force two-norm initial, final = 0.267498 9.99986e-05 Force max component initial, final = 0.252004 6.6335e-05 Final line search alpha, max atom move = 1 6.6335e-05 Iterations, force evaluations = 578 1156 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.6 | 11.6 | 11.6 | 0.0 | 90.09 Neigh | 0.35209 | 0.35209 | 0.35209 | 0.0 | 2.73 Comm | 0.25939 | 0.25939 | 0.25939 | 0.0 | 2.01 Output | 0.00023079 | 0.00023079 | 0.00023079 | 0.0 | 0.00 Modify | 0.0017192 | 0.0017192 | 0.0017192 | 0.0 | 0.01 Other | | 0.6627 | | | 5.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5890 ave 5890 max 5890 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35782 ave 35782 max 35782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35782 Ave neighs/atom = 308.466 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 : 1140359 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1140359 -343.90934 -343.90934 303.48003 -321.84448 -80.785235 1313.0698 -343.90934 0 1140400 -343.91806 -343.91806 -120.52691 -31.873324 -254.82626 -74.881153 -343.91806 0 1140500 -343.91853 -343.91853 -11.143613 -7.8420202 -15.851319 -9.7375001 -343.91853 0 1140600 -343.91853 -343.91853 -1.9987045 -3.6247171 -2.7218075 0.35041129 -343.91853 0 1140700 -343.91854 -343.91854 -0.35845471 -0.34954256 -3.303295 2.5774734 -343.91854 0 1140800 -343.91854 -343.91854 -0.19818782 -0.93742127 -0.65534983 0.99820764 -343.91854 0 1140900 -343.91854 -343.91854 -0.13683333 -0.028100711 -0.25638331 -0.12601597 -343.91854 0 1141000 -343.91854 -343.91854 -0.022521427 -0.0057690743 -0.042238155 -0.019557051 -343.91854 0 1141042 -343.91854 -343.91854 0.0029222388 -0.0018506252 0.0084771279 0.0021402138 -343.91854 0 Loop time of 15.7109 on 1 procs for 683 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 = -343.909342914 -343.918536474 -343.918536474 Force two-norm initial, final = 1.7238 1.41681e-05 Force max component initial, final = 1.61284 1.04156e-05 Final line search alpha, max atom move = 1 1.04156e-05 Iterations, force evaluations = 683 1366 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.743 | 13.743 | 13.743 | 0.0 | 87.48 Neigh | 1.0223 | 1.0223 | 1.0223 | 0.0 | 6.51 Comm | 0.27897 | 0.27897 | 0.27897 | 0.0 | 1.78 Output | 0.00026822 | 0.00026822 | 0.00026822 | 0.0 | 0.00 Modify | 0.0014412 | 0.0014412 | 0.0014412 | 0.0 | 0.01 Other | | 0.6645 | | | 4.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5890 ave 5890 max 5890 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35786 ave 35786 max 35786 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35786 Ave neighs/atom = 308.5 Neighbor list builds = 130 Dangerous builds = 76 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1141042 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1141042 -343.75527 -343.75527 271.96133 -341.07574 -63.095183 1220.0549 -343.75527 0 1141100 -343.76269 -343.76269 14.098441 13.794657 39.770104 -11.269439 -343.76269 0 1141200 -343.76305 -343.76305 5.4041621 -2.5145622 8.7895586 9.9374898 -343.76305 0 1141300 -343.76305 -343.76305 0.76484051 -1.8571328 2.1971997 1.9544547 -343.76305 0 1141400 -343.76305 -343.76305 -0.0064151481 0.086789223 0.15969693 -0.2657316 -343.76305 0 1141500 -343.76305 -343.76305 -0.31019965 -0.65035654 -0.22998512 -0.0502573 -343.76305 0 1141600 -343.76305 -343.76305 2.280385e-05 -0.041250548 0.12424495 -0.082925991 -343.76305 0 1141700 -343.76305 -343.76305 0.02841387 0.028487838 0.084146776 -0.027393006 -343.76305 0 1141800 -343.76305 -343.76305 0.00029184441 -0.00091349954 -0.0015228502 0.0033118829 -343.76305 0 1141900 -343.76305 -343.76305 3.0242682e-05 7.3459911e-05 1.7738962e-05 -4.7082649e-07 -343.76305 0 1142000 -343.76305 -343.76305 3.4791601e-08 5.2136874e-07 -2.9552588e-07 -1.2146805e-07 -343.76305 0 1142018 -343.76305 -343.76305 3.0796983e-09 1.3424886e-08 6.7252408e-09 -1.0911032e-08 -343.76305 0 Loop time of 22.094 on 1 procs for 976 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 = -343.755267561 -343.763053033 -343.763053033 Force two-norm initial, final = 1.61286 3.77612e-11 Force max component initial, final = 1.49914 1.65046e-11 Final line search alpha, max atom move = 1 1.65046e-11 Iterations, force evaluations = 976 1952 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.067 | 20.067 | 20.067 | 0.0 | 90.82 Neigh | 0.7335 | 0.7335 | 0.7335 | 0.0 | 3.32 Comm | 0.3949 | 0.3949 | 0.3949 | 0.0 | 1.79 Output | 0.00040913 | 0.00040913 | 0.00040913 | 0.0 | 0.00 Modify | 0.018395 | 0.018395 | 0.018395 | 0.0 | 0.08 Other | | 0.88 | | | 3.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5889 ave 5889 max 5889 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35775 ave 35775 max 35775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35775 Ave neighs/atom = 308.405 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 : 1142018 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1142018 -343.61984 -343.61984 252.6462 -298.47717 -35.373784 1091.7895 -343.61984 0 1142100 -343.62587 -343.62587 13.19408 6.6701688 20.058114 12.853955 -343.62587 0 1142200 -343.62598 -343.62598 1.7673625 11.610967 -2.8480201 -3.4608599 -343.62598 0 1142300 -343.62598 -343.62598 1.4258188 2.8008273 0.88663671 0.58999241 -343.62598 0 1142400 -343.62598 -343.62598 0.10084854 0.1257052 -0.036553119 0.21339354 -343.62598 0 1142500 -343.62598 -343.62598 -0.012919209 0.056258117 -0.15865062 0.063634874 -343.62598 0 1142600 -343.62598 -343.62598 -0.029251108 -0.11461271 0.12322031 -0.096360924 -343.62598 0 1142700 -343.62598 -343.62598 0.006389542 0.014102392 -0.025051763 0.030117997 -343.62598 0 1142800 -343.62598 -343.62598 -0.0025831249 -0.00192065 -0.0027172346 -0.0031114902 -343.62598 0 1142900 -343.62598 -343.62598 -0.00033303764 2.6635473e-05 -0.00050947599 -0.00051627241 -343.62598 0 1142935 -343.62598 -343.62598 5.9565222e-06 4.3605033e-06 8.3171897e-06 5.1918736e-06 -343.62598 0 Loop time of 20.5674 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 = -343.61983819 -343.625982688 -343.625982688 Force two-norm initial, final = 1.43962 2.79963e-08 Force max component initial, final = 1.34198 1.02257e-08 Final line search alpha, max atom move = 1 1.02257e-08 Iterations, force evaluations = 917 1834 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.311 | 18.311 | 18.311 | 0.0 | 89.03 Neigh | 0.74816 | 0.74816 | 0.74816 | 0.0 | 3.64 Comm | 0.34833 | 0.34833 | 0.34833 | 0.0 | 1.69 Output | 0.00035119 | 0.00035119 | 0.00035119 | 0.0 | 0.00 Modify | 0.0019374 | 0.0019374 | 0.0019374 | 0.0 | 0.01 Other | | 1.157 | | | 5.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5880 ave 5880 max 5880 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35759 ave 35759 max 35759 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35759 Ave neighs/atom = 308.267 Neighbor list builds = 106 Dangerous builds = 60 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1142935 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1142935 -343.50565 -343.50565 208.38216 -268.61023 -31.918601 925.6753 -343.50565 0 1143000 -343.50997 -343.50997 -24.013839 -27.299054 -30.200782 -14.541682 -343.50997 0 1143100 -343.51007 -343.51007 -3.4957386 -2.4025519 -0.71031516 -7.3743486 -343.51007 0 1143200 -343.51008 -343.51008 -3.2967383 -3.4407097 -5.950687 -0.49881826 -343.51008 0 1143300 -343.51008 -343.51008 -0.51066179 -1.3755305 -0.37276008 0.21630519 -343.51008 0 1143400 -343.51008 -343.51008 -1.0039233 -1.1811713 -0.52559791 -1.3050008 -343.51008 0 1143500 -343.51008 -343.51008 0.024292721 0.15011679 -0.11801646 0.040777828 -343.51008 0 1143549 -343.51008 -343.51008 -0.037066897 -0.016169029 -0.024545227 -0.070486435 -343.51008 0 Loop time of 15.0127 on 1 procs for 614 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 = -343.505650904 -343.510080802 -343.510080802 Force two-norm initial, final = 1.2256 9.41642e-05 Force max component initial, final = 1.13817 8.6661e-05 Final line search alpha, max atom move = 1 8.6661e-05 Iterations, force evaluations = 614 1228 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.529 | 12.529 | 12.529 | 0.0 | 83.46 Neigh | 1.5921 | 1.5921 | 1.5921 | 0.0 | 10.60 Comm | 0.26413 | 0.26413 | 0.26413 | 0.0 | 1.76 Output | 0.00025177 | 0.00025177 | 0.00025177 | 0.0 | 0.00 Modify | 0.0013585 | 0.0013585 | 0.0013585 | 0.0 | 0.01 Other | | 0.6255 | | | 4.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5879 ave 5879 max 5879 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35746 ave 35746 max 35746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35746 Ave neighs/atom = 308.155 Neighbor list builds = 208 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 : 1143549 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1143549 -343.41435 -343.41435 170.69975 -218.34778 -17.793764 748.24079 -343.41435 0 1143600 -343.41711 -343.41711 -14.563199 24.196858 -64.767298 -3.1191575 -343.41711 0 1143700 -343.4172 -343.4172 0.77378038 0.81768369 -2.1598956 3.663553 -343.4172 0 1143800 -343.4172 -343.4172 0.077340381 2.7022211 -0.34736704 -2.1228329 -343.4172 0 1143900 -343.41721 -343.41721 0.41886553 0.46115035 0.35707669 0.43836955 -343.41721 0 1144000 -343.41721 -343.41721 0.00043741073 0.0123914 0.025092923 -0.036172091 -343.41721 0 1144100 -343.41721 -343.41721 0.024719619 0.013153581 0.011430421 0.049574853 -343.41721 0 1144200 -343.41721 -343.41721 0.0076367728 0.0011795241 0.0048716955 0.016859099 -343.41721 0 1144300 -343.41721 -343.41721 9.6991585e-06 -0.00033906925 0.00055516311 -0.00018699638 -343.41721 0 1144400 -343.41721 -343.41721 -7.7915576e-08 -1.1308955e-07 -7.4286511e-08 -4.6370666e-08 -343.41721 0 1144413 -343.41721 -343.41721 1.8330801e-08 6.1993587e-09 7.7980262e-09 4.0995019e-08 -343.41721 0 Loop time of 19.3744 on 1 procs for 864 steps with 116 atoms 96.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.414350919 -343.41720583 -343.41720583 Force two-norm initial, final = 0.990436 6.4295e-11 Force max component initial, final = 0.920262 5.04175e-11 Final line search alpha, max atom move = 1 5.04175e-11 Iterations, force evaluations = 864 1728 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.476 | 17.476 | 17.476 | 0.0 | 90.20 Neigh | 0.57713 | 0.57713 | 0.57713 | 0.0 | 2.98 Comm | 0.34355 | 0.34355 | 0.34355 | 0.0 | 1.77 Output | 0.00038052 | 0.00038052 | 0.00038052 | 0.0 | 0.00 Modify | 0.0019267 | 0.0019267 | 0.0019267 | 0.0 | 0.01 Other | | 0.9757 | | | 5.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5878 ave 5878 max 5878 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35746 ave 35746 max 35746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35746 Ave neighs/atom = 308.155 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 : 1144413 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1144413 -343.34716 -343.34716 123.56563 -157.3353 -12.611384 540.64357 -343.34716 0 1144500 -343.34869 -343.34869 1.0080822 5.8928851 -2.3799399 -0.48869873 -343.34869 0 1144600 -343.3487 -343.3487 1.0187218 1.6677695 1.4610878 -0.072692061 -343.3487 0 1144700 -343.3487 -343.3487 1.3117234 0.27569153 0.33544637 3.3240324 -343.3487 0 1144800 -343.3487 -343.3487 0.21476098 0.64221148 0.76766951 -0.76559805 -343.3487 0 1144900 -343.3487 -343.3487 0.17915967 0.22038705 0.21001393 0.10707804 -343.3487 0 1145000 -343.3487 -343.3487 0.12725857 0.0061816023 0.27823732 0.097356797 -343.3487 0 1145100 -343.3487 -343.3487 0.059101433 0.073507172 0.02627648 0.077520648 -343.3487 0 1145200 -343.3487 -343.3487 -0.02043906 -0.034364879 -0.057404597 0.030452297 -343.3487 0 1145300 -343.3487 -343.3487 -0.032102572 -0.024170374 -0.030278482 -0.041858861 -343.3487 0 1145330 -343.3487 -343.3487 0.0061558851 0.018281564 0.012119962 -0.011933871 -343.3487 0 Loop time of 20.5154 on 1 procs for 917 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 = -343.347157483 -343.348701468 -343.348701468 Force two-norm initial, final = 0.716525 5.12068e-05 Force max component initial, final = 0.665095 2.24951e-05 Final line search alpha, max atom move = 1 2.24951e-05 Iterations, force evaluations = 917 1834 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.486 | 18.486 | 18.486 | 0.0 | 90.11 Neigh | 0.53019 | 0.53019 | 0.53019 | 0.0 | 2.58 Comm | 0.34869 | 0.34869 | 0.34869 | 0.0 | 1.70 Output | 0.00031829 | 0.00031829 | 0.00031829 | 0.0 | 0.00 Modify | 0.0020869 | 0.0020869 | 0.0020869 | 0.0 | 0.01 Other | | 1.148 | | | 5.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5886 ave 5886 max 5886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35766 ave 35766 max 35766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35766 Ave neighs/atom = 308.328 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 : 1145330 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1145330 -343.3044 -343.3044 82.079162 -103.05758 -2.9942499 352.28932 -343.3044 0 1145400 -343.30504 -343.30504 -10.05233 -17.044892 -15.55601 2.4439104 -343.30504 0 1145500 -343.30506 -343.30506 -0.18171384 2.8882539 0.90282499 -4.3362204 -343.30506 0 1145600 -343.30506 -343.30506 0.44642679 0.96280458 0.54631356 -0.16983776 -343.30506 0 1145700 -343.30506 -343.30506 -0.036628242 -0.03140982 -0.098131496 0.019656589 -343.30506 0 1145800 -343.30506 -343.30506 -0.030069569 -0.010821582 -0.087173777 0.0077866517 -343.30506 0 1145844 -343.30506 -343.30506 -0.014823273 -0.020181644 -0.0012611773 -0.023026998 -343.30506 0 Loop time of 11.6453 on 1 procs for 514 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 = -343.304404767 -343.305055715 -343.305055715 Force two-norm initial, final = 0.466391 5.08844e-05 Force max component initial, final = 0.433456 2.83319e-05 Final line search alpha, max atom move = 1 2.83319e-05 Iterations, force evaluations = 514 1028 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.385 | 10.385 | 10.385 | 0.0 | 89.18 Neigh | 0.3999 | 0.3999 | 0.3999 | 0.0 | 3.43 Comm | 0.28931 | 0.28931 | 0.28931 | 0.0 | 2.48 Output | 0.00020123 | 0.00020123 | 0.00020123 | 0.0 | 0.00 Modify | 0.0011408 | 0.0011408 | 0.0011408 | 0.0 | 0.01 Other | | 0.5694 | | | 4.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5886 ave 5886 max 5886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35770 ave 35770 max 35770 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35770 Ave neighs/atom = 308.362 Neighbor list builds = 51 Dangerous builds = 29 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1145844 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1145844 -343.28661 -343.28661 28.987486 -44.040815 -2.1195445 133.12282 -343.28661 0 1145900 -343.28673 -343.28673 -5.613304 -24.159382 9.3259922 -2.0065225 -343.28673 0 1146000 -343.28674 -343.28674 0.72793473 0.63904769 0.59264654 0.95210995 -343.28674 0 1146100 -343.28674 -343.28674 -0.27770297 -0.51145098 1.3969027 -1.7185606 -343.28674 0 1146200 -343.28674 -343.28674 -0.020076882 0.071284955 0.040881051 -0.17239665 -343.28674 0 1146291 -343.28674 -343.28674 -0.0014550114 -0.0017649894 -0.0014094387 -0.001190606 -343.28674 0 Loop time of 9.87968 on 1 procs for 447 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 = -343.28661225 -343.28673911 -343.28673911 Force two-norm initial, final = 0.180249 4.36962e-06 Force max component initial, final = 0.163813 2.17203e-06 Final line search alpha, max atom move = 1 2.17203e-06 Iterations, force evaluations = 447 894 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.9352 | 8.9352 | 8.9352 | 0.0 | 90.44 Neigh | 0.11147 | 0.11147 | 0.11147 | 0.0 | 1.13 Comm | 0.22788 | 0.22788 | 0.22788 | 0.0 | 2.31 Output | 0.00015903 | 0.00015903 | 0.00015903 | 0.0 | 0.00 Modify | 0.0009501 | 0.0009501 | 0.0009501 | 0.0 | 0.01 Other | | 0.604 | | | 6.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5886 ave 5886 max 5886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35770 ave 35770 max 35770 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35770 Ave neighs/atom = 308.362 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 : 1146291 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1146291 -343.29379 -343.29379 -17.252301 9.6615169 -1.1571179 -60.261303 -343.29379 0 1146300 -343.29381 -343.29381 -3.9064207 11.397249 10.235932 -33.352443 -343.29381 0 1146400 -343.29382 -343.29382 0.40911562 0.31823876 0.18318719 0.7259209 -343.29382 0 1146500 -343.29383 -343.29383 -0.70460481 -0.47852768 -0.99785365 -0.6374331 -343.29383 0 1146600 -343.29383 -343.29383 -0.33916907 -0.33113821 -0.35388031 -0.33248868 -343.29383 0 1146700 -343.29383 -343.29383 -0.00063604042 0.0096829423 -0.0056877935 -0.0059032701 -343.29383 0 1146800 -343.29383 -343.29383 0.0065102882 0.0066449305 0.0059419267 0.0069440074 -343.29383 0 1146900 -343.29383 -343.29383 2.556096e-05 3.3881528e-05 4.5226353e-05 -2.425002e-06 -343.29383 0 1147000 -343.29383 -343.29383 -7.3080443e-07 1.9394713e-06 4.2120301e-07 -4.5530876e-06 -343.29383 0 1147100 -343.29383 -343.29383 -3.6502532e-08 -3.5846302e-08 -2.6510491e-08 -4.7150803e-08 -343.29383 0 1147116 -343.29383 -343.29383 4.3473603e-09 3.2462418e-08 2.1483038e-08 -4.0903375e-08 -343.29383 0 Loop time of 17.898 on 1 procs for 825 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 = -343.29379013 -343.29382573 -343.29382573 Force two-norm initial, final = 0.0796226 7.02218e-11 Force max component initial, final = 0.0741573 5.03355e-11 Final line search alpha, max atom move = 1 5.03355e-11 Iterations, force evaluations = 825 1650 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.472 | 16.472 | 16.472 | 0.0 | 92.03 Neigh | 0.19779 | 0.19779 | 0.19779 | 0.0 | 1.11 Comm | 0.23166 | 0.23166 | 0.23166 | 0.0 | 1.29 Output | 0.00034237 | 0.00034237 | 0.00034237 | 0.0 | 0.00 Modify | 0.0022426 | 0.0022426 | 0.0022426 | 0.0 | 0.01 Other | | 0.9942 | | | 5.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5886 ave 5886 max 5886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35766 ave 35766 max 35766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35766 Ave neighs/atom = 308.328 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 : 1147116 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1147116 -343.32581 -343.32581 -64.55129 70.170106 0.55631601 -264.38029 -343.32581 0 1147200 -343.32617 -343.32617 0.80524851 1.3663347 -8.4795836 9.5289944 -343.32617 0 1147300 -343.32617 -343.32617 -1.3196973 -3.1894566 -0.7535483 -0.016087123 -343.32617 0 1147400 -343.32617 -343.32617 0.1976303 -0.1650067 0.46692405 0.29097356 -343.32617 0 1147500 -343.32617 -343.32617 -0.040062613 -0.022597107 -0.025652068 -0.071938664 -343.32617 0 1147600 -343.32617 -343.32617 -0.03489842 0.021074652 -0.062182815 -0.063587096 -343.32617 0 1147700 -343.32617 -343.32617 -0.073293886 -0.045545331 -0.027037713 -0.14729861 -343.32617 0 1147800 -343.32617 -343.32617 -0.012456033 -0.011221164 -0.0010897924 -0.025057143 -343.32617 0 1147900 -343.32617 -343.32617 -0.00063901299 -0.0037872091 0.0026575517 -0.0007873816 -343.32617 0 1148000 -343.32617 -343.32617 -5.9652699e-06 -1.1681268e-05 -7.0539542e-05 6.4325001e-05 -343.32617 0 1148069 -343.32617 -343.32617 7.5132277e-07 -3.6861259e-06 -4.4561221e-06 1.0396216e-05 -343.32617 0 Loop time of 21.3329 on 1 procs for 953 steps with 116 atoms 95.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.325809879 -343.326173114 -343.326173114 Force two-norm initial, final = 0.347223 1.482e-08 Force max component initial, final = 0.325338 1.27934e-08 Final line search alpha, max atom move = 1 1.27934e-08 Iterations, force evaluations = 953 1906 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.39 | 19.39 | 19.39 | 0.0 | 90.89 Neigh | 0.40103 | 0.40103 | 0.40103 | 0.0 | 1.88 Comm | 0.38463 | 0.38463 | 0.38463 | 0.0 | 1.80 Output | 0.00033379 | 0.00033379 | 0.00033379 | 0.0 | 0.00 Modify | 0.022436 | 0.022436 | 0.022436 | 0.0 | 0.11 Other | | 1.134 | | | 5.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5877 ave 5877 max 5877 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35762 ave 35762 max 35762 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35762 Ave neighs/atom = 308.293 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 : 1148069 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1148069 -343.3823 -343.3823 -101.48245 131.84601 6.8657033 -443.15907 -343.3823 0 1148100 -343.38328 -343.38328 -36.792378 -5.1947581 -32.48461 -72.697766 -343.38328 0 1148200 -343.38337 -343.38337 -14.213975 -7.2137282 -21.043025 -14.385173 -343.38337 0 1148300 -343.38337 -343.38337 0.082315128 0.23299366 -0.58801245 0.60196417 -343.38337 0 1148400 -343.38337 -343.38337 -0.61255914 -1.0004949 0.1570678 -0.99425033 -343.38337 0 1148500 -343.38337 -343.38337 -0.011730426 0.10105541 -0.016808083 -0.1194386 -343.38337 0 1148600 -343.38337 -343.38337 0.013164273 0.059365681 0.0077571322 -0.027629993 -343.38337 0 1148700 -343.38337 -343.38337 0.013708883 0.011851856 0.035354113 -0.0060793189 -343.38337 0 1148800 -343.38337 -343.38337 -5.2386231e-06 -0.00049138242 0.00047960644 -3.9398883e-06 -343.38337 0 1148887 -343.38337 -343.38337 7.4283508e-06 8.2519111e-06 6.3805174e-06 7.6526238e-06 -343.38337 0 Loop time of 18.2934 on 1 procs for 818 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 = -343.382302158 -343.383370272 -343.383370272 Force two-norm initial, final = 0.587748 2.03816e-08 Force max component initial, final = 0.545289 1.01516e-08 Final line search alpha, max atom move = 1 1.01516e-08 Iterations, force evaluations = 818 1636 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.723 | 16.723 | 16.723 | 0.0 | 91.41 Neigh | 0.40187 | 0.40187 | 0.40187 | 0.0 | 2.20 Comm | 0.27371 | 0.27371 | 0.27371 | 0.0 | 1.50 Output | 0.00030684 | 0.00030684 | 0.00030684 | 0.0 | 0.00 Modify | 0.0017521 | 0.0017521 | 0.0017521 | 0.0 | 0.01 Other | | 0.893 | | | 4.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5870 ave 5870 max 5870 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35750 ave 35750 max 35750 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35750 Ave neighs/atom = 308.19 Neighbor list builds = 62 Dangerous builds = 34 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1148887 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1148887 -343.46298 -343.46298 -139.13593 189.60608 9.6711047 -616.68496 -343.46298 0 1148900 -343.46468 -343.46468 -1.6090264 23.544061 15.854134 -44.225274 -343.46468 0 1149000 -343.46507 -343.46507 13.221179 19.339341 1.123708 19.200487 -343.46507 0 1149100 -343.46509 -343.46509 0.46175078 0.21074816 0.50708185 0.66742234 -343.46509 0 1149200 -343.46509 -343.46509 -0.086986018 0.25958347 0.0069270657 -0.52746859 -343.46509 0 1149300 -343.46509 -343.46509 0.0063342266 -0.016007164 -0.13315394 0.16816378 -343.46509 0 1149400 -343.46509 -343.46509 -0.0086121581 -0.018323013 -0.0092392774 0.0017258161 -343.46509 0 1149500 -343.46509 -343.46509 0.00032153518 0.00036176641 0.0001162663 0.00048657282 -343.46509 0 1149503 -343.46509 -343.46509 0.0020278543 0.0016985991 0.0019817739 0.0024031899 -343.46509 0 Loop time of 14.1147 on 1 procs for 616 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 = -343.462978453 -343.465090072 -343.465090072 Force two-norm initial, final = 0.820373 4.37212e-06 Force max component initial, final = 0.758696 2.95672e-06 Final line search alpha, max atom move = 1 2.95672e-06 Iterations, force evaluations = 616 1232 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.476 | 12.476 | 12.476 | 0.0 | 88.39 Neigh | 0.70244 | 0.70244 | 0.70244 | 0.0 | 4.98 Comm | 0.28221 | 0.28221 | 0.28221 | 0.0 | 2.00 Output | 0.00029111 | 0.00029111 | 0.00029111 | 0.0 | 0.00 Modify | 0.017644 | 0.017644 | 0.017644 | 0.0 | 0.13 Other | | 0.6362 | | | 4.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5863 ave 5863 max 5863 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35748 ave 35748 max 35748 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35748 Ave neighs/atom = 308.172 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 : 1149503 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1149503 -343.56703 -343.56703 -176.34712 240.63927 20.643992 -790.32462 -343.56703 0 1149600 -343.57046 -343.57046 16.844737 26.028754 28.785407 -4.2799512 -343.57046 0 1149700 -343.57053 -343.57053 -0.79722471 -2.4610076 3.1050022 -3.0356687 -343.57053 0 1149800 -343.57053 -343.57053 0.8061945 0.44202732 0.69096163 1.2855945 -343.57053 0 1149900 -343.57053 -343.57053 -0.24571314 -0.44517192 -0.67351449 0.38154698 -343.57053 0 1150000 -343.57053 -343.57053 0.22352401 -0.16853399 0.30583193 0.53327408 -343.57053 0 1150100 -343.57053 -343.57053 -0.0072433225 0.077264419 0.023739691 -0.12273408 -343.57053 0 1150200 -343.57053 -343.57053 0.1477555 0.20608788 0.30578655 -0.06860793 -343.57053 0 1150300 -343.57053 -343.57053 0.014065195 -0.068664781 0.0056499065 0.10521046 -343.57053 0 1150324 -343.57053 -343.57053 0.0011589731 0.015734584 -0.0039553301 -0.008302335 -343.57053 0 Loop time of 18.7182 on 1 procs for 821 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 = -343.567032744 -343.570533659 -343.570533659 Force two-norm initial, final = 1.05016 2.55601e-05 Force max component initial, final = 0.97213 1.93469e-05 Final line search alpha, max atom move = 1 1.93469e-05 Iterations, force evaluations = 821 1642 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.458 | 16.458 | 16.458 | 0.0 | 87.92 Neigh | 1.0531 | 1.0531 | 1.0531 | 0.0 | 5.63 Comm | 0.43539 | 0.43539 | 0.43539 | 0.0 | 2.33 Output | 0.00029755 | 0.00029755 | 0.00029755 | 0.0 | 0.00 Modify | 0.0017755 | 0.0017755 | 0.0017755 | 0.0 | 0.01 Other | | 0.7696 | | | 4.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5872 ave 5872 max 5872 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35760 ave 35760 max 35760 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35760 Ave neighs/atom = 308.276 Neighbor list builds = 132 Dangerous builds = 76 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1150324 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1150324 -343.69318 -343.69318 -212.02843 270.33048 30.327434 -936.7432 -343.69318 0 1150400 -343.69806 -343.69806 -15.125374 -42.59301 -22.103606 19.320494 -343.69806 0 1150500 -343.69819 -343.69819 0.18112807 3.5913641 0.0015751931 -3.0495551 -343.69819 0 1150600 -343.69819 -343.69819 1.003771 1.4617785 -0.68761893 2.2371536 -343.69819 0 1150700 -343.69819 -343.69819 0.19923952 -0.2410598 0.70873779 0.13004058 -343.69819 0 1150800 -343.69819 -343.69819 -0.39301082 -0.35805565 -0.29544819 -0.52552862 -343.69819 0 1150900 -343.69819 -343.69819 -0.022336053 0.16208197 0.12492676 -0.35401689 -343.69819 0 1151000 -343.69819 -343.69819 -0.027221689 0.034386828 0.059038921 -0.17509082 -343.69819 0 1151100 -343.69819 -343.69819 0.17262293 0.3180964 0.14145073 0.05832166 -343.69819 0 1151154 -343.69819 -343.69819 -0.0043158787 -0.016715592 -0.011374429 0.015142384 -343.69819 0 Loop time of 18.948 on 1 procs for 830 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 = -343.693181729 -343.698194336 -343.698194336 Force two-norm initial, final = 1.2403 3.15037e-05 Force max component initial, final = 1.15194 2.05464e-05 Final line search alpha, max atom move = 1 2.05464e-05 Iterations, force evaluations = 830 1660 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.637 | 16.637 | 16.637 | 0.0 | 87.81 Neigh | 0.90444 | 0.90444 | 0.90444 | 0.0 | 4.77 Comm | 0.42323 | 0.42323 | 0.42323 | 0.0 | 2.23 Output | 0.00030303 | 0.00030303 | 0.00030303 | 0.0 | 0.00 Modify | 0.0018394 | 0.0018394 | 0.0018394 | 0.0 | 0.01 Other | | 0.9808 | | | 5.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5881 ave 5881 max 5881 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35776 ave 35776 max 35776 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35776 Ave neighs/atom = 308.414 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 : 1151154 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1151154 -343.83906 -343.83906 -244.61467 295.74927 45.619074 -1075.2124 -343.83906 0 1151200 -343.8454 -343.8454 -69.420446 -6.1966101 -54.475855 -147.58887 -343.8454 0 1151300 -343.8457 -343.8457 7.0463858 2.7357131 3.3105655 15.092879 -343.8457 0 1151400 -343.8457 -343.8457 -2.3376918 -2.0067483 -1.18371 -3.8226172 -343.8457 0 1151500 -343.8457 -343.8457 1.5768563 2.5084021 1.4854655 0.73670141 -343.8457 0 1151600 -343.8457 -343.8457 -0.00092840471 0.27419483 -0.21090987 -0.066070167 -343.8457 0 1151700 -343.8457 -343.8457 -0.16038065 -0.13919105 -0.10552667 -0.23642424 -343.8457 0 1151800 -343.8457 -343.8457 0.019644749 0.06593951 -0.097305918 0.090300656 -343.8457 0 1151900 -343.8457 -343.8457 0.0001218725 -0.01054588 0.0049922959 0.0059192012 -343.8457 0 1151939 -343.8457 -343.8457 -0.00059028166 -0.00094661215 0.0012735472 -0.00209778 -343.8457 0 Loop time of 18.0162 on 1 procs for 785 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 = -343.839063828 -343.845701084 -343.845701084 Force two-norm initial, final = 1.41858 4.38639e-06 Force max component initial, final = 1.32183 2.57922e-06 Final line search alpha, max atom move = 1 2.57922e-06 Iterations, force evaluations = 785 1570 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.847 | 15.847 | 15.847 | 0.0 | 87.96 Neigh | 0.75843 | 0.75843 | 0.75843 | 0.0 | 4.21 Comm | 0.53594 | 0.53594 | 0.53594 | 0.0 | 2.97 Output | 0.00032187 | 0.00032187 | 0.00032187 | 0.0 | 0.00 Modify | 0.0017726 | 0.0017726 | 0.0017726 | 0.0 | 0.01 Other | | 0.8728 | | | 4.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5881 ave 5881 max 5881 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35811 ave 35811 max 35811 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35811 Ave neighs/atom = 308.716 Neighbor list builds = 112 Dangerous builds = 70 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1151939 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1151939 -344.00131 -344.00131 -268.03906 298.60214 65.996095 -1168.7154 -344.00131 0 1152000 -344.00897 -344.00897 1.5040029 -0.51760491 5.0839342 -0.054320454 -344.00897 0 1152100 -344.00936 -344.00936 0.12377274 -2.1751811 1.3163994 1.2300999 -344.00936 0 1152200 -344.00936 -344.00936 0.20614456 -0.70180692 -0.55595609 1.8761967 -344.00936 0 1152300 -344.00936 -344.00936 0.2364394 0.10889547 0.30064731 0.29977541 -344.00936 0 1152400 -344.00936 -344.00936 0.066814258 0.063582131 0.048655674 0.088204969 -344.00936 0 1152500 -344.00936 -344.00936 0.17347222 0.16082767 -0.016048444 0.37563743 -344.00936 0 1152600 -344.00936 -344.00936 0.018946814 0.030891474 -0.0065875399 0.032536507 -344.00936 0 1152700 -344.00936 -344.00936 -0.0057466982 -0.0064731562 0.00089157473 -0.011658513 -344.00936 0 1152800 -344.00936 -344.00936 -3.5310876e-05 0.00018022362 0.00021728842 -0.00050344466 -344.00936 0 1152900 -344.00936 -344.00936 -2.9039849e-08 1.4621867e-07 -3.6992943e-09 -2.2963892e-07 -344.00936 0 1153000 -344.00936 -344.00936 3.1782693e-09 1.8736509e-08 3.1412565e-09 -1.2342958e-08 -344.00936 0 1153084 -344.00936 -344.00936 2.0934827e-09 4.4170141e-09 9.8695387e-10 8.7648016e-10 -344.00936 0 Loop time of 25.6329 on 1 procs for 1145 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 = -344.001309523 -344.009359125 -344.009359125 Force two-norm initial, final = 1.53644 7.03574e-12 Force max component initial, final = 1.4363 5.42527e-12 Final line search alpha, max atom move = 1 5.42527e-12 Iterations, force evaluations = 1145 2290 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.183 | 23.183 | 23.183 | 0.0 | 90.44 Neigh | 0.75757 | 0.75757 | 0.75757 | 0.0 | 2.96 Comm | 0.49301 | 0.49301 | 0.49301 | 0.0 | 1.92 Output | 0.00044823 | 0.00044823 | 0.00044823 | 0.0 | 0.00 Modify | 0.043131 | 0.043131 | 0.043131 | 0.0 | 0.17 Other | | 1.155 | | | 4.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5881 ave 5881 max 5881 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35811 ave 35811 max 35811 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35811 Ave neighs/atom = 308.716 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 : 1153084 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1153084 -344.17463 -344.17463 -285.95777 275.75334 88.24855 -1221.8752 -344.17463 0 1153100 -344.18204 -344.18204 -72.198782 -201.97493 15.610078 -30.231491 -344.18204 0 1153200 -344.18365 -344.18365 -6.7476338 -6.7895959 -42.697001 29.243695 -344.18365 0 1153300 -344.18367 -344.18367 -0.93012465 -0.67154535 -0.35096078 -1.7678678 -344.18367 0 1153400 -344.18367 -344.18367 0.086529986 1.5084971 0.18174253 -1.4306497 -344.18367 0 1153500 -344.18367 -344.18367 0.30201903 0.65789299 0.041955226 0.20620889 -344.18367 0 1153600 -344.18367 -344.18367 -0.0046034068 0.017480277 -0.0035289255 -0.027761571 -344.18367 0 1153653 -344.18367 -344.18367 0.023917074 -0.0069760073 0.051717824 0.027009406 -344.18367 0 Loop time of 13.0873 on 1 procs for 569 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 = -344.174632938 -344.183674945 -344.183674945 Force two-norm initial, final = 1.59833 7.27977e-05 Force max component initial, final = 1.50109 6.35163e-05 Final line search alpha, max atom move = 1 6.35163e-05 Iterations, force evaluations = 569 1138 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.465 | 11.465 | 11.465 | 0.0 | 87.61 Neigh | 0.86965 | 0.86965 | 0.86965 | 0.0 | 6.64 Comm | 0.22445 | 0.22445 | 0.22445 | 0.0 | 1.72 Output | 0.00021982 | 0.00021982 | 0.00021982 | 0.0 | 0.00 Modify | 0.0012276 | 0.0012276 | 0.0012276 | 0.0 | 0.01 Other | | 0.5264 | | | 4.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5873 ave 5873 max 5873 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35807 ave 35807 max 35807 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35807 Ave neighs/atom = 308.681 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 : 1153653 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1153653 -344.35208 -344.35208 -287.8801 238.19087 120.99317 -1222.8243 -344.35208 0 1153700 -344.36102 -344.36102 -6.6802465 -17.649478 1.6195055 -4.0107674 -344.36102 0 1153800 -344.36138 -344.36138 3.6937616 0.13616826 12.498078 -1.5529614 -344.36138 0 1153900 -344.36139 -344.36139 1.4715857 0.37181568 0.67132589 3.3716154 -344.36139 0 1154000 -344.36139 -344.36139 -3.3288955 -4.0102207 -4.4330314 -1.5434344 -344.36139 0 1154100 -344.36139 -344.36139 -0.50635257 -0.78055636 -0.89015736 0.15165603 -344.36139 0 1154200 -344.36139 -344.36139 -0.56549183 -0.65039348 -0.64932213 -0.39675989 -344.36139 0 1154300 -344.36139 -344.36139 -0.078837898 -0.28100132 0.30939107 -0.26490344 -344.36139 0 1154400 -344.36139 -344.36139 -6.0762299e-06 0.0060479236 -0.011080983 0.005014831 -344.36139 0 1154500 -344.36139 -344.36139 -1.4640414e-07 1.3408956e-07 9.4965534e-08 -6.6826751e-07 -344.36139 0 1154527 -344.36139 -344.36139 -4.6298548e-08 -3.5494466e-07 1.1871406e-07 9.7334954e-08 -344.36139 0 Loop time of 19.9153 on 1 procs for 874 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 = -344.352080347 -344.36139461 -344.36139461 Force two-norm initial, final = 1.59441 4.78227e-10 Force max component initial, final = 1.50171 4.35645e-10 Final line search alpha, max atom move = 1 4.35645e-10 Iterations, force evaluations = 874 1748 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.584 | 17.584 | 17.584 | 0.0 | 88.30 Neigh | 0.86388 | 0.86388 | 0.86388 | 0.0 | 4.34 Comm | 0.46282 | 0.46282 | 0.46282 | 0.0 | 2.32 Output | 0.00031877 | 0.00031877 | 0.00031877 | 0.0 | 0.00 Modify | 0.001905 | 0.001905 | 0.001905 | 0.0 | 0.01 Other | | 1.002 | | | 5.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5881 ave 5881 max 5881 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35834 ave 35834 max 35834 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35834 Ave neighs/atom = 308.914 Neighbor list builds = 127 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 : 1154527 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1154527 -344.5247 -344.5247 -280.19402 165.85942 161.2211 -1167.6626 -344.5247 0 1154600 -344.53325 -344.53325 -29.273073 -22.460245 -32.407976 -32.950999 -344.53325 0 1154700 -344.53339 -344.53339 0.93193263 1.8930265 0.42131541 0.48145594 -344.53339 0 1154800 -344.5334 -344.5334 -0.0475461 -1.3258396 1.3439792 -0.16077791 -344.5334 0 1154900 -344.5334 -344.5334 0.19726974 0.3998681 0.4528453 -0.26090419 -344.5334 0 1155000 -344.5334 -344.5334 -0.47706554 -0.22036505 -0.52635355 -0.68447803 -344.5334 0 1155100 -344.5334 -344.5334 -0.016267971 -0.12877261 0.09962741 -0.019658709 -344.5334 0 1155200 -344.5334 -344.5334 0.10340746 0.084305254 -0.015248253 0.24116537 -344.5334 0 1155300 -344.5334 -344.5334 -0.0014980148 0.0019995971 0.0013198122 -0.0078134538 -344.5334 0 1155400 -344.5334 -344.5334 0.00024828393 0.0001651298 0.00025977553 0.00031994646 -344.5334 0 1155500 -344.5334 -344.5334 -2.8322338e-06 -4.9734135e-06 -1.0437927e-06 -2.4794951e-06 -344.5334 0 1155508 -344.5334 -344.5334 -1.5655277e-07 -1.6093891e-07 -1.6929844e-07 -1.3942098e-07 -344.5334 0 Loop time of 21.4774 on 1 procs for 981 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 = -344.524700042 -344.533396897 -344.533396897 Force two-norm initial, final = 1.51733 4.02274e-10 Force max component initial, final = 1.43345 2.07763e-10 Final line search alpha, max atom move = 1 2.07763e-10 Iterations, force evaluations = 981 1962 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.409 | 19.409 | 19.409 | 0.0 | 90.37 Neigh | 0.75 | 0.75 | 0.75 | 0.0 | 3.49 Comm | 0.26069 | 0.26069 | 0.26069 | 0.0 | 1.21 Output | 0.00039816 | 0.00039816 | 0.00039816 | 0.0 | 0.00 Modify | 0.00207 | 0.00207 | 0.00207 | 0.0 | 0.01 Other | | 1.055 | | | 4.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5880 ave 5880 max 5880 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35862 ave 35862 max 35862 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35862 Ave neighs/atom = 309.155 Neighbor list builds = 116 Dangerous builds = 76 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1155508 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1155508 -344.68206 -344.68206 -248.55739 78.486892 217.8662 -1042.0253 -344.68206 0 1155600 -344.68907 -344.68907 -22.513176 -28.38772 -14.208119 -24.943689 -344.68907 0 1155700 -344.68916 -344.68916 0.61653211 -1.351131 -1.4843163 4.6850437 -344.68916 0 1155800 -344.68916 -344.68916 1.2313249 -0.28422001 1.2675848 2.7106099 -344.68916 0 1155900 -344.68916 -344.68916 -0.13894731 -0.076399761 -0.035888567 -0.30455362 -344.68916 0 1156000 -344.68916 -344.68916 0.16971788 0.145022 0.3125495 0.051582132 -344.68916 0 1156100 -344.68916 -344.68916 0.00070432312 0.0085959833 -0.0067369682 0.00025395416 -344.68916 0 1156119 -344.68916 -344.68916 0.00050567971 0.0082254714 -0.0076348297 0.0009263975 -344.68916 0 Loop time of 13.6235 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 = -344.682057911 -344.689164788 -344.689164788 Force two-norm initial, final = 1.36099 2.72661e-05 Force max component initial, final = 1.27879 1.00902e-05 Final line search alpha, max atom move = 1 1.00902e-05 Iterations, force evaluations = 611 1222 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.97 | 11.97 | 11.97 | 0.0 | 87.86 Neigh | 0.88794 | 0.88794 | 0.88794 | 0.0 | 6.52 Comm | 0.18304 | 0.18304 | 0.18304 | 0.0 | 1.34 Output | 0.00024867 | 0.00024867 | 0.00024867 | 0.0 | 0.00 Modify | 0.0013216 | 0.0013216 | 0.0013216 | 0.0 | 0.01 Other | | 0.5807 | | | 4.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5879 ave 5879 max 5879 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35890 ave 35890 max 35890 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35890 Ave neighs/atom = 309.397 Neighbor list builds = 135 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 : 1156119 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1156119 -344.8131 -344.8131 -205.51328 -20.083573 265.16749 -861.62377 -344.8131 0 1156200 -344.81791 -344.81791 -41.235731 -114.02796 -33.235571 23.556338 -344.81791 0 1156300 -344.81798 -344.81798 -2.8574543 0.56771805 5.9770648 -15.117146 -344.81798 0 1156400 -344.81799 -344.81799 2.0128898 2.3496544 2.240427 1.448588 -344.81799 0 1156500 -344.81799 -344.81799 0.0027185487 -0.0059696428 -0.016015117 0.030140406 -344.81799 0 1156600 -344.81799 -344.81799 -0.004850718 -0.00057917698 -0.0064836544 -0.0074893225 -344.81799 0 1156669 -344.81799 -344.81799 -0.0004617282 0.0012258477 0.00019620089 -0.0028072332 -344.81799 0 Loop time of 12.1456 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 = -344.813097112 -344.817987536 -344.817987536 Force two-norm initial, final = 1.14778 3.77957e-06 Force max component initial, final = 1.0571 3.44474e-06 Final line search alpha, max atom move = 1 3.44474e-06 Iterations, force evaluations = 550 1100 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.758 | 10.758 | 10.758 | 0.0 | 88.57 Neigh | 0.68171 | 0.68171 | 0.68171 | 0.0 | 5.61 Comm | 0.12368 | 0.12368 | 0.12368 | 0.0 | 1.02 Output | 0.00018001 | 0.00018001 | 0.00018001 | 0.0 | 0.00 Modify | 0.0011408 | 0.0011408 | 0.0011408 | 0.0 | 0.01 Other | | 0.5811 | | | 4.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5878 ave 5878 max 5878 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35914 ave 35914 max 35914 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35914 Ave neighs/atom = 309.603 Neighbor list builds = 105 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 : 1156669 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1156669 -344.90811 -344.90811 -144.20047 -142.56584 314.36769 -604.40326 -344.90811 0 1156700 -344.91051 -344.91051 -20.567381 107.28253 -33.240911 -135.74376 -344.91051 0 1156800 -344.9107 -344.9107 2.4477712 36.502606 -3.8626288 -25.296664 -344.9107 0 1156900 -344.9107 -344.9107 -1.5779405 -0.44387526 -0.29078434 -3.999162 -344.9107 0 1157000 -344.91071 -344.91071 -1.2308275 -2.2139282 -2.0606656 0.58211135 -344.91071 0 1157100 -344.91071 -344.91071 -0.014270652 0.12451414 -0.015810374 -0.15151573 -344.91071 0 1157200 -344.91071 -344.91071 -0.052755538 -0.18210117 0.19082296 -0.1669884 -344.91071 0 1157300 -344.91071 -344.91071 -0.007720965 -0.11138105 0.059585235 0.028632922 -344.91071 0 1157400 -344.91071 -344.91071 0.00026091065 -0.0011008523 0.0058386542 -0.00395507 -344.91071 0 1157500 -344.91071 -344.91071 -3.4212693e-05 -3.8020184e-05 -4.4528624e-05 -2.0089271e-05 -344.91071 0 1157600 -344.91071 -344.91071 1.6269407e-09 1.0586993e-09 2.8369389e-09 9.8518385e-10 -344.91071 0 1157700 -344.91071 -344.91071 -1.4782131e-08 -1.6022473e-08 -1.3305414e-08 -1.5018506e-08 -344.91071 0 1157709 -344.91071 -344.91071 -1.289633e-08 -2.3850035e-09 -1.7708509e-08 -1.8595477e-08 -344.91071 0 Loop time of 22.1652 on 1 procs for 1040 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -344.908112785 -344.910706481 -344.910706481 Force two-norm initial, final = 0.882068 3.32766e-11 Force max component initial, final = 0.741355 2.28122e-11 Final line search alpha, max atom move = 1 2.28122e-11 Iterations, force evaluations = 1040 2080 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.814 | 19.814 | 19.814 | 0.0 | 89.39 Neigh | 0.76681 | 0.76681 | 0.76681 | 0.0 | 3.46 Comm | 0.41901 | 0.41901 | 0.41901 | 0.0 | 1.89 Output | 0.00045395 | 0.00045395 | 0.00045395 | 0.0 | 0.00 Modify | 0.0020876 | 0.0020876 | 0.0020876 | 0.0 | 0.01 Other | | 1.163 | | | 5.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5886 ave 5886 max 5886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35998 ave 35998 max 35998 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35998 Ave neighs/atom = 310.328 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 : 1157709 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1157709 -344.96147 -344.96147 -83.435224 -270.43454 358.01492 -337.88605 -344.96147 0 1157800 -344.96236 -344.96236 -2.5958186 -9.7717294 4.8070351 -2.8227615 -344.96236 0 1157900 -344.96237 -344.96237 2.434191 2.1482873 0.67208342 4.4822024 -344.96237 0 1158000 -344.96237 -344.96237 2.9625737 2.8289438 1.2797597 4.7790175 -344.96237 0 1158100 -344.96237 -344.96237 -0.1208992 0.48080867 0.77461117 -1.6181174 -344.96237 0 1158200 -344.96237 -344.96237 -0.058001205 0.005515818 -0.084935956 -0.094583477 -344.96237 0 1158300 -344.96237 -344.96237 0.0028163167 -0.0044921668 -0.0023017433 0.01524286 -344.96237 0 1158400 -344.96237 -344.96237 -0.0036680553 0.0011821361 -0.0058862075 -0.0063000946 -344.96237 0 1158500 -344.96237 -344.96237 -1.0754605e-06 1.5109192e-05 1.0664574e-05 -2.9000148e-05 -344.96237 0 1158600 -344.96237 -344.96237 -9.2412449e-08 -1.3480075e-07 -5.9349108e-08 -8.3087484e-08 -344.96237 0 1158605 -344.96237 -344.96237 -8.6642082e-09 5.1952937e-08 -8.4388917e-08 6.4433553e-09 -344.96237 0 Loop time of 19.0761 on 1 procs for 896 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -344.961470219 -344.962366633 -344.962366633 Force two-norm initial, final = 0.700387 1.23087e-10 Force max component initial, final = 0.439066 1.03459e-10 Final line search alpha, max atom move = 1 1.03459e-10 Iterations, force evaluations = 896 1792 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.928 | 16.928 | 16.928 | 0.0 | 88.74 Neigh | 0.50823 | 0.50823 | 0.50823 | 0.0 | 2.66 Comm | 0.44039 | 0.44039 | 0.44039 | 0.0 | 2.31 Output | 0.020754 | 0.020754 | 0.020754 | 0.0 | 0.11 Modify | 0.0019696 | 0.0019696 | 0.0019696 | 0.0 | 0.01 Other | | 1.176 | | | 6.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5886 ave 5886 max 5886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 36038 ave 36038 max 36038 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 36038 Ave neighs/atom = 310.672 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 : 1158605 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1158605 -344.97326 -344.97326 -13.996698 -366.08648 390.60033 -66.503945 -344.97326 0 1158700 -344.97346 -344.97346 -0.2567403 -0.74428762 -0.85431291 0.82837962 -344.97346 0 1158800 -344.97346 -344.97346 -0.11059775 0.8404368 -0.16640024 -1.0058298 -344.97346 0 1158900 -344.97346 -344.97346 -0.27947857 -0.65944271 -0.98265688 0.80366388 -344.97346 0 1159000 -344.97346 -344.97346 0.014105688 -0.20292613 -0.44080707 0.68605026 -344.97346 0 1159100 -344.97346 -344.97346 -0.024827781 -0.25104296 -0.35528141 0.53184103 -344.97346 0 1159200 -344.97346 -344.97346 -0.062008403 0.0013638714 -0.028487345 -0.15890174 -344.97346 0 1159300 -344.97346 -344.97346 0.11998417 0.12193453 0.10496623 0.13305175 -344.97346 0 1159400 -344.97346 -344.97346 2.8632773e-05 -3.5299277e-05 9.6533667e-05 2.4663927e-05 -344.97346 0 1159500 -344.97346 -344.97346 5.5858487e-08 4.5414775e-08 -3.4911729e-07 4.7127797e-07 -344.97346 0 1159535 -344.97346 -344.97346 -6.7517616e-09 -5.7891636e-09 -7.6440246e-11 -1.4389681e-08 -344.97346 0 Loop time of 19.4185 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 = -344.973264043 -344.97346095 -344.97346095 Force two-norm initial, final = 0.662548 3.22335e-11 Force max component initial, final = 0.478988 1.76461e-11 Final line search alpha, max atom move = 1 1.76461e-11 Iterations, force evaluations = 930 1860 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.525 | 17.525 | 17.525 | 0.0 | 90.25 Neigh | 0.42855 | 0.42855 | 0.42855 | 0.0 | 2.21 Comm | 0.30525 | 0.30525 | 0.30525 | 0.0 | 1.57 Output | 0.00032783 | 0.00032783 | 0.00032783 | 0.0 | 0.00 Modify | 0.0019596 | 0.0019596 | 0.0019596 | 0.0 | 0.01 Other | | 1.158 | | | 5.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5886 ave 5886 max 5886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 36054 ave 36054 max 36054 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 36054 Ave neighs/atom = 310.81 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 : 1159535 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1159535 -344.9494 -344.9494 34.318147 -457.98688 400.13202 160.8093 -344.9494 0 1159600 -344.94976 -344.94976 7.1513112 14.053018 2.0484955 5.3524196 -344.94976 0 1159700 -344.94976 -344.94976 2.977665 -0.22437924 5.3070403 3.8503339 -344.94976 0 1159800 -344.94976 -344.94976 -0.16811989 -0.26267015 0.49089666 -0.73258619 -344.94976 0 1159900 -344.94977 -344.94977 0.1989882 0.51842924 0.025987905 0.05254745 -344.94977 0 1159909 -344.94977 -344.94977 0.047125283 0.062240335 0.038580968 0.040554548 -344.94977 0 Loop time of 7.91056 on 1 procs for 374 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -344.949404606 -344.949765041 -344.949765041 Force two-norm initial, final = 0.773934 0.000151928 Force max component initial, final = 0.561613 7.63517e-05 Final line search alpha, max atom move = 1 7.63517e-05 Iterations, force evaluations = 374 748 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.2041 | 7.2041 | 7.2041 | 0.0 | 91.07 Neigh | 0.1732 | 0.1732 | 0.1732 | 0.0 | 2.19 Comm | 0.18022 | 0.18022 | 0.18022 | 0.0 | 2.28 Output | 0.00014329 | 0.00014329 | 0.00014329 | 0.0 | 0.00 Modify | 0.00081968 | 0.00081968 | 0.00081968 | 0.0 | 0.01 Other | | 0.352 | | | 4.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5886 ave 5886 max 5886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 36054 ave 36054 max 36054 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 36054 Ave neighs/atom = 310.81 Neighbor list builds = 26 Dangerous builds = 14 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1159909 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1159909 -344.89942 -344.89942 81.850068 -485.00379 394.16214 336.39186 -344.89942 0 1160000 -344.90034 -344.90034 -3.8599884 -1.8779531 -3.9918948 -5.7101172 -344.90034 0 1160100 -344.90034 -344.90034 -2.2075128 -3.5897463 -2.3447735 -0.68801861 -344.90034 0 1160200 -344.90034 -344.90034 -0.60652113 -0.79917364 0.28287543 -1.3032652 -344.90034 0 1160300 -344.90034 -344.90034 0.065688515 0.0036071382 0.11699656 0.07646185 -344.90034 0 1160400 -344.90034 -344.90034 0.001252619 0.001805642 0.0023616082 -0.00040939314 -344.90034 0 1160500 -344.90034 -344.90034 1.1586237e-05 -2.316584e-06 2.7784015e-05 9.2912784e-06 -344.90034 0 1160600 -344.90034 -344.90034 4.0761266e-08 -1.8768363e-07 -3.6260773e-08 3.462282e-07 -344.90034 0 1160700 -344.90034 -344.90034 8.9077349e-09 3.546681e-08 -1.1248569e-08 2.5049642e-09 -344.90034 0 1160707 -344.90034 -344.90034 -1.1522819e-08 -6.873958e-09 4.7568499e-09 -3.2451348e-08 -344.90034 0 Loop time of 17.019 on 1 procs for 798 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -344.89942288 -344.900339995 -344.900339995 Force two-norm initial, final = 0.879151 4.1354e-11 Force max component initial, final = 0.594763 3.97922e-11 Final line search alpha, max atom move = 1 3.97922e-11 Iterations, force evaluations = 798 1596 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.291 | 15.291 | 15.291 | 0.0 | 89.84 Neigh | 0.48135 | 0.48135 | 0.48135 | 0.0 | 2.83 Comm | 0.27964 | 0.27964 | 0.27964 | 0.0 | 1.64 Output | 0.00029206 | 0.00029206 | 0.00029206 | 0.0 | 0.00 Modify | 0.042462 | 0.042462 | 0.042462 | 0.0 | 0.25 Other | | 0.9247 | | | 5.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5886 ave 5886 max 5886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 36026 ave 36026 max 36026 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 36026 Ave neighs/atom = 310.569 Neighbor list builds = 78 Dangerous builds = 46 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1160707 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1160707 -344.8343 -344.8343 103.84174 -491.63866 364.9642 438.19969 -344.8343 0 1160800 -344.83568 -344.83568 3.1586771 20.252549 -30.375055 19.598537 -344.83568 0 1160900 -344.83569 -344.83569 0.20750834 0.89483962 -0.097311088 -0.17500351 -344.83569 0 1161000 -344.83569 -344.83569 0.18134134 0.081713009 0.25798287 0.20432815 -344.83569 0 1161100 -344.83569 -344.83569 -0.023567464 -0.02270297 -0.020807412 -0.02719201 -344.83569 0 1161200 -344.83569 -344.83569 0.029440842 0.020182609 0.027152017 0.0409879 -344.83569 0 1161300 -344.83569 -344.83569 -2.4879912e-05 -1.8661215e-05 -1.5435953e-05 -4.0542569e-05 -344.83569 0 1161349 -344.83569 -344.83569 -1.0535111e-05 -9.7401079e-07 -6.6965469e-06 -2.3934775e-05 -344.83569 0 Loop time of 13.7143 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 = -344.834295048 -344.835693766 -344.835693766 Force two-norm initial, final = 0.93737 5.55783e-08 Force max component initial, final = 0.602949 2.93509e-08 Final line search alpha, max atom move = 1 2.93509e-08 Iterations, force evaluations = 642 1284 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.509 | 12.509 | 12.509 | 0.0 | 91.21 Neigh | 0.40686 | 0.40686 | 0.40686 | 0.0 | 2.97 Comm | 0.21981 | 0.21981 | 0.21981 | 0.0 | 1.60 Output | 0.00022411 | 0.00022411 | 0.00022411 | 0.0 | 0.00 Modify | 0.0013587 | 0.0013587 | 0.0013587 | 0.0 | 0.01 Other | | 0.5771 | | | 4.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5878 ave 5878 max 5878 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35978 ave 35978 max 35978 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35978 Ave neighs/atom = 310.155 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 : 1161349 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1161349 -344.76423 -344.76423 124.38854 -449.23219 329.12661 493.27122 -344.76423 0 1161400 -344.76576 -344.76576 4.377617 -0.68166004 1.9456136 11.868897 -344.76576 0 1161500 -344.76583 -344.76583 1.5461066 2.86575 -0.24890629 2.0214761 -344.76583 0 1161600 -344.76583 -344.76583 -0.044563494 1.531343 1.4402772 -3.1053106 -344.76583 0 1161700 -344.76584 -344.76584 0.2267907 0.38521618 0.1407425 0.15441342 -344.76584 0 1161800 -344.76584 -344.76584 -0.19440813 0.017018474 0.27886907 -0.87911194 -344.76584 0 1161900 -344.76584 -344.76584 -0.0023230826 -0.012308608 0.0094621266 -0.0041227663 -344.76584 0 1162000 -344.76584 -344.76584 0.047761833 0.011355435 0.10053411 0.031395949 -344.76584 0 1162024 -344.76584 -344.76584 0.0076635256 -0.023413227 0.033467948 0.012935856 -344.76584 0 Loop time of 14.5255 on 1 procs for 675 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -344.764232363 -344.76583544 -344.76583544 Force two-norm initial, final = 0.929114 5.30706e-05 Force max component initial, final = 0.605017 4.10463e-05 Final line search alpha, max atom move = 1 4.10463e-05 Iterations, force evaluations = 675 1350 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.819 | 12.819 | 12.819 | 0.0 | 88.25 Neigh | 0.59652 | 0.59652 | 0.59652 | 0.0 | 4.11 Comm | 0.28548 | 0.28548 | 0.28548 | 0.0 | 1.97 Output | 0.00027585 | 0.00027585 | 0.00027585 | 0.0 | 0.00 Modify | 0.0014191 | 0.0014191 | 0.0014191 | 0.0 | 0.01 Other | | 0.8231 | | | 5.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5887 ave 5887 max 5887 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35926 ave 35926 max 35926 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35926 Ave neighs/atom = 309.707 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 : 1162024 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1162024 -344.69781 -344.69781 117.5728 -398.80125 279.38585 472.13381 -344.69781 0 1162100 -344.69923 -344.69923 6.0791454 6.734122 -25.682752 37.186066 -344.69923 0 1162200 -344.69925 -344.69925 -0.54312851 -2.2196032 3.0196648 -2.4294472 -344.69925 0 1162300 -344.69925 -344.69925 0.15190766 0.46325584 0.47868986 -0.48622271 -344.69925 0 1162400 -344.69925 -344.69925 -0.24534286 -0.67139639 -0.28488986 0.22025768 -344.69925 0 1162500 -344.69925 -344.69925 -0.11649861 -0.17719343 -0.12787695 -0.044425452 -344.69925 0 1162600 -344.69925 -344.69925 -0.035818014 -0.061304261 -0.0032184079 -0.042931373 -344.69925 0 1162700 -344.69925 -344.69925 0.00040665999 -0.002126707 0.00058927389 0.0027574131 -344.69925 0 1162731 -344.69925 -344.69925 -0.00089321534 0.001839075 0.0017909754 -0.0063096964 -344.69925 0 Loop time of 15.1689 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 = -344.697811484 -344.699249227 -344.699249227 Force two-norm initial, final = 0.848491 8.5355e-06 Force max component initial, final = 0.579162 7.73888e-06 Final line search alpha, max atom move = 1 7.73888e-06 Iterations, force evaluations = 707 1414 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.691 | 13.691 | 13.691 | 0.0 | 90.25 Neigh | 0.49398 | 0.49398 | 0.49398 | 0.0 | 3.26 Comm | 0.19132 | 0.19132 | 0.19132 | 0.0 | 1.26 Output | 0.041055 | 0.041055 | 0.041055 | 0.0 | 0.27 Modify | 0.0014665 | 0.0014665 | 0.0014665 | 0.0 | 0.01 Other | | 0.7505 | | | 4.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5889 ave 5889 max 5889 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35902 ave 35902 max 35902 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35902 Ave neighs/atom = 309.5 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 : 1162731 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1162731 -344.64171 -344.64171 98.587228 -312.08894 215.96981 391.88081 -344.64171 0 1162800 -344.64269 -344.64269 -0.6491152 -6.6442231 9.187469 -4.4905915 -344.64269 0 1162900 -344.64271 -344.64271 -4.363113 -5.9415484 -4.2741492 -2.8736412 -344.64271 0 1163000 -344.64272 -344.64272 1.1056141 1.3784254 0.017068148 1.9213489 -344.64272 0 1163100 -344.64272 -344.64272 0.10547085 -0.083015252 0.1769494 0.2224784 -344.64272 0 1163200 -344.64272 -344.64272 -0.094012949 -0.079385411 -0.099126261 -0.10352718 -344.64272 0 1163300 -344.64272 -344.64272 -0.05969379 -0.041970555 -0.053161197 -0.083949619 -344.64272 0 1163400 -344.64272 -344.64272 -0.088636589 -0.10054262 -0.084909328 -0.080457824 -344.64272 0 1163500 -344.64272 -344.64272 -0.0097939807 0.017869767 0.021717919 -0.068969628 -344.64272 0 1163600 -344.64272 -344.64272 -0.010059571 -0.0012531675 -0.0093692312 -0.019556315 -344.64272 0 1163700 -344.64272 -344.64272 -0.00073734436 -0.0011695134 0.0017876188 -0.0028301385 -344.64272 0 1163800 -344.64272 -344.64272 3.2946087e-06 3.6734569e-06 2.9196132e-06 3.2907559e-06 -344.64272 0 1163900 -344.64272 -344.64272 1.6054544e-08 5.3662311e-08 1.1632793e-08 -1.7131473e-08 -344.64272 0 1163958 -344.64272 -344.64272 6.7578229e-09 1.5031407e-08 2.129402e-08 -1.6051959e-08 -344.64272 0 Loop time of 26.2476 on 1 procs for 1227 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -344.641714914 -344.642716587 -344.642716587 Force two-norm initial, final = 0.683996 3.77728e-11 Force max component initial, final = 0.480749 2.61223e-11 Final line search alpha, max atom move = 1 2.61223e-11 Iterations, force evaluations = 1227 2454 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.587 | 23.587 | 23.587 | 0.0 | 89.86 Neigh | 0.86112 | 0.86112 | 0.86112 | 0.0 | 3.28 Comm | 0.49283 | 0.49283 | 0.49283 | 0.0 | 1.88 Output | 0.00044298 | 0.00044298 | 0.00044298 | 0.0 | 0.00 Modify | 0.0025909 | 0.0025909 | 0.0025909 | 0.0 | 0.01 Other | | 1.304 | | | 4.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5889 ave 5889 max 5889 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35882 ave 35882 max 35882 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35882 Ave neighs/atom = 309.328 Neighbor list builds = 121 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 : 1163958 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1163958 -344.60037 -344.60037 71.497649 -230.45921 152.29426 292.6579 -344.60037 0 1164000 -344.60089 -344.60089 -2.5704662 -5.0065003 0.08435117 -2.7892495 -344.60089 0 1164100 -344.60092 -344.60092 1.493845 2.2259543 0.89942029 1.3561603 -344.60092 0 1164200 -344.60092 -344.60092 -0.35877806 -1.0049879 -0.27802749 0.20668115 -344.60092 0 1164300 -344.60092 -344.60092 0.081068743 0.49691013 -0.18913962 -0.064564282 -344.60092 0 1164400 -344.60092 -344.60092 -0.084500001 -0.17648859 0.095494097 -0.17250551 -344.60092 0 1164500 -344.60092 -344.60092 0.0036650797 0.11037437 -0.010420664 -0.088958462 -344.60092 0 1164596 -344.60092 -344.60092 0.013040556 0.013845779 0.011239153 0.014036737 -344.60092 0 Loop time of 13.6428 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 = -344.600369202 -344.600918621 -344.600918621 Force two-norm initial, final = 0.504653 3.17479e-05 Force max component initial, final = 0.359061 1.72207e-05 Final line search alpha, max atom move = 1 1.72207e-05 Iterations, force evaluations = 638 1276 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.239 | 12.239 | 12.239 | 0.0 | 89.71 Neigh | 0.51133 | 0.51133 | 0.51133 | 0.0 | 3.75 Comm | 0.22014 | 0.22014 | 0.22014 | 0.0 | 1.61 Output | 0.00022602 | 0.00022602 | 0.00022602 | 0.0 | 0.00 Modify | 0.017561 | 0.017561 | 0.017561 | 0.0 | 0.13 Other | | 0.6541 | | | 4.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5889 ave 5889 max 5889 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35870 ave 35870 max 35870 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35870 Ave neighs/atom = 309.224 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 : 1164596 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1164596 -344.57684 -344.57684 38.787294 -122.80069 82.387493 156.77508 -344.57684 0 1164600 -344.57693 -344.57693 -157.25686 -304.41913 -138.98163 -28.36982 -344.57693 0 1164700 -344.57702 -344.57702 -2.4496663 -2.9375904 -1.3394475 -3.0719611 -344.57702 0 1164800 -344.57702 -344.57702 0.040765174 0.60292237 0.62278402 -1.1034109 -344.57702 0 1164900 -344.57702 -344.57702 -0.45016343 -0.74120146 -1.0172629 0.40797407 -344.57702 0 1165000 -344.57702 -344.57702 0.040770266 0.24789246 0.14577536 -0.27135702 -344.57702 0 1165100 -344.57702 -344.57702 0.085294311 0.081749158 -0.071924396 0.24605817 -344.57702 0 1165200 -344.57702 -344.57702 -0.024991581 -0.024741706 -0.014629908 -0.035603128 -344.57702 0 1165300 -344.57702 -344.57702 -0.00012231562 -0.001977858 0.0003023829 0.0013085283 -344.57702 0 1165393 -344.57702 -344.57702 -5.8463625e-10 1.8999087e-08 -2.3140474e-08 2.3874779e-09 -344.57702 0 Loop time of 16.6806 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 = -344.576839329 -344.577021606 -344.577021606 Force two-norm initial, final = 0.271319 1.86441e-10 Force max component initial, final = 0.192362 4.04498e-11 Final line search alpha, max atom move = 1 4.04498e-11 Iterations, force evaluations = 797 1594 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.179 | 15.179 | 15.179 | 0.0 | 91.00 Neigh | 0.21603 | 0.21603 | 0.21603 | 0.0 | 1.30 Comm | 0.40273 | 0.40273 | 0.40273 | 0.0 | 2.41 Output | 0.00030756 | 0.00030756 | 0.00030756 | 0.0 | 0.00 Modify | 0.0016875 | 0.0016875 | 0.0016875 | 0.0 | 0.01 Other | | 0.8804 | | | 5.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5889 ave 5889 max 5889 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35862 ave 35862 max 35862 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35862 Ave neighs/atom = 309.155 Neighbor list builds = 28 Dangerous builds = 17 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1165393 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1165393 -344.57266 -344.57266 1.1966881 -27.139759 13.292443 17.43738 -344.57266 0 1165400 -344.57267 -344.57267 5.0856323 1.5969782 31.265954 -17.606035 -344.57267 0 1165500 -344.57267 -344.57267 -0.38797193 -0.67086493 -0.16025665 -0.33279422 -344.57267 0 1165600 -344.57267 -344.57267 0.034624961 -0.19443924 0.29403281 0.00428131 -344.57267 0 1165700 -344.57267 -344.57267 0.030289779 0.054485008 0.081623255 -0.045238927 -344.57267 0 1165768 -344.57267 -344.57267 -0.001938659 -0.0030796884 -0.0034003784 0.00066408987 -344.57267 0 Loop time of 7.80758 on 1 procs for 375 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -344.572655927 -344.572672599 -344.572672599 Force two-norm initial, final = 0.0463887 5.97153e-06 Force max component initial, final = 0.0333016 4.17238e-06 Final line search alpha, max atom move = 1 4.17238e-06 Iterations, force evaluations = 375 750 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.2293 | 7.2293 | 7.2293 | 0.0 | 92.59 Neigh | 0.023155 | 0.023155 | 0.023155 | 0.0 | 0.30 Comm | 0.22299 | 0.22299 | 0.22299 | 0.0 | 2.86 Output | 0.00014687 | 0.00014687 | 0.00014687 | 0.0 | 0.00 Modify | 0.00080299 | 0.00080299 | 0.00080299 | 0.0 | 0.01 Other | | 0.3312 | | | 4.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5881 ave 5881 max 5881 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35854 ave 35854 max 35854 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35854 Ave neighs/atom = 309.086 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 : 1165768 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1165768 -344.58798 -344.58798 -38.403083 73.940211 -57.8392 -131.31026 -344.58798 0 1165800 -344.58806 -344.58806 3.7506168 5.3715303 5.5148016 0.36551854 -344.58806 0 1165900 -344.58807 -344.58807 0.59840527 0.25007974 0.25070841 1.2944277 -344.58807 0 1166000 -344.58807 -344.58807 0.089317562 -0.061888141 0.1832785 0.14656233 -344.58807 0 1166100 -344.58807 -344.58807 0.039383367 0.06873649 -0.037935692 0.087349302 -344.58807 0 1166200 -344.58807 -344.58807 -0.092878298 -0.10943187 -0.093605129 -0.075597898 -344.58807 0 1166300 -344.58807 -344.58807 3.6326643e-06 -8.4904688e-05 0.00010857448 -1.2771797e-05 -344.58807 0 1166400 -344.58807 -344.58807 -5.1344019e-08 6.1246487e-07 2.3288615e-07 -9.9938307e-07 -344.58807 0 1166422 -344.58807 -344.58807 -1.2025009e-07 -1.4956281e-07 -1.6672493e-07 -4.4462544e-08 -344.58807 0 Loop time of 13.6492 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 = -344.587977573 -344.58806758 -344.58806758 Force two-norm initial, final = 0.202115 2.81566e-10 Force max component initial, final = 0.161124 2.04576e-10 Final line search alpha, max atom move = 1 2.04576e-10 Iterations, force evaluations = 654 1308 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.547 | 12.547 | 12.547 | 0.0 | 91.93 Neigh | 0.16544 | 0.16544 | 0.16544 | 0.0 | 1.21 Comm | 0.18427 | 0.18427 | 0.18427 | 0.0 | 1.35 Output | 0.00027275 | 0.00027275 | 0.00027275 | 0.0 | 0.00 Modify | 0.041997 | 0.041997 | 0.041997 | 0.0 | 0.31 Other | | 0.7098 | | | 5.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5881 ave 5881 max 5881 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35858 ave 35858 max 35858 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35858 Ave neighs/atom = 309.121 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 : 1166422 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1166422 -344.62195 -344.62195 -54.786363 182.12995 -114.3399 -232.14914 -344.62195 0 1166500 -344.6223 -344.6223 5.3190521 -7.1330713 18.109825 4.9804025 -344.6223 0 1166600 -344.62231 -344.62231 -0.22968451 -0.90612609 0.98282855 -0.76575599 -344.62231 0 1166700 -344.62231 -344.62231 1.1216623 1.3863316 1.6806906 0.29796469 -344.62231 0 1166800 -344.62231 -344.62231 -0.0565347 -0.10095463 -0.00063592507 -0.068013539 -344.62231 0 1166900 -344.62231 -344.62231 -0.019625594 -0.0063274273 -0.036530903 -0.016018452 -344.62231 0 1166930 -344.62231 -344.62231 -0.0035085802 -0.0088201938 0.0089613695 -0.010666916 -344.62231 0 Loop time of 11.0077 on 1 procs for 508 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -344.621948829 -344.622305953 -344.622305953 Force two-norm initial, final = 0.397101 2.33651e-05 Force max component initial, final = 0.284846 1.30888e-05 Final line search alpha, max atom move = 1 1.30888e-05 Iterations, force evaluations = 508 1016 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.9509 | 9.9509 | 9.9509 | 0.0 | 90.40 Neigh | 0.36435 | 0.36435 | 0.36435 | 0.0 | 3.31 Comm | 0.18268 | 0.18268 | 0.18268 | 0.0 | 1.66 Output | 0.02059 | 0.02059 | 0.02059 | 0.0 | 0.19 Modify | 0.0010898 | 0.0010898 | 0.0010898 | 0.0 | 0.01 Other | | 0.4881 | | | 4.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5880 ave 5880 max 5880 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35874 ave 35874 max 35874 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35874 Ave neighs/atom = 309.259 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 : 1166930 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1166930 -344.67221 -344.67221 -79.501097 278.01039 -170.43271 -346.08097 -344.67221 0 1167000 -344.67297 -344.67297 9.8469006 16.332128 -0.93760008 14.146174 -344.67297 0 1167100 -344.67299 -344.67299 2.544997 3.941495 3.1964957 0.49700035 -344.67299 0 1167200 -344.67299 -344.67299 0.22212212 -0.29350873 -1.0233918 1.9832669 -344.67299 0 1167300 -344.67299 -344.67299 1.0118091 0.88344725 0.5278745 1.6241056 -344.67299 0 1167400 -344.67299 -344.67299 0.0099460305 -0.14687506 -0.17114094 0.3478541 -344.67299 0 1167500 -344.67299 -344.67299 -0.0071036769 0.0025852851 0.0065267723 -0.030423088 -344.67299 0 1167600 -344.67299 -344.67299 -0.0022933453 -0.0024400932 0.006445218 -0.010885161 -344.67299 0 1167608 -344.67299 -344.67299 -0.0010374153 -0.0019676907 -0.0024150947 0.0012705395 -344.67299 0 Loop time of 14.5475 on 1 procs for 678 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -344.672210924 -344.672988598 -344.672988598 Force two-norm initial, final = 0.595966 4.86899e-06 Force max component initial, final = 0.424614 2.96316e-06 Final line search alpha, max atom move = 1 2.96316e-06 Iterations, force evaluations = 678 1356 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.978 | 12.978 | 12.978 | 0.0 | 89.21 Neigh | 0.48434 | 0.48434 | 0.48434 | 0.0 | 3.33 Comm | 0.32814 | 0.32814 | 0.32814 | 0.0 | 2.26 Output | 0.016536 | 0.016536 | 0.016536 | 0.0 | 0.11 Modify | 0.0014217 | 0.0014217 | 0.0014217 | 0.0 | 0.01 Other | | 0.7393 | | | 5.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5879 ave 5879 max 5879 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35882 ave 35882 max 35882 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35882 Ave neighs/atom = 309.328 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 : 1167608 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1167608 -344.73503 -344.73503 -93.235917 366.53427 -235.25156 -410.99046 -344.73503 0 1167700 -344.73622 -344.73622 5.17267 42.571529 -15.182588 -11.87093 -344.73622 0 1167800 -344.73624 -344.73624 1.363629 -0.88112173 2.7630533 2.2089554 -344.73624 0 1167900 -344.73624 -344.73624 0.13221142 -0.37021487 -0.28528841 1.0521375 -344.73624 0 1168000 -344.73624 -344.73624 0.10453124 0.096530001 0.040645442 0.17641828 -344.73624 0 1168100 -344.73624 -344.73624 0.3035949 0.34613825 0.31612533 0.24852111 -344.73624 0 1168200 -344.73624 -344.73624 -0.00080399149 0.036362712 0.11046084 -0.14923553 -344.73624 0 1168242 -344.73624 -344.73624 0.066616126 0.13026606 -0.062461703 0.13204402 -344.73624 0 Loop time of 13.8354 on 1 procs for 634 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -344.735034513 -344.736237782 -344.736237782 Force two-norm initial, final = 0.749848 0.000246663 Force max component initial, final = 0.504208 0.000162017 Final line search alpha, max atom move = 1 0.000162017 Iterations, force evaluations = 634 1268 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.98 | 11.98 | 11.98 | 0.0 | 86.59 Neigh | 0.70084 | 0.70084 | 0.70084 | 0.0 | 5.07 Comm | 0.33259 | 0.33259 | 0.33259 | 0.0 | 2.40 Output | 0.00022984 | 0.00022984 | 0.00022984 | 0.0 | 0.00 Modify | 0.021704 | 0.021704 | 0.021704 | 0.0 | 0.16 Other | | 0.8 | | | 5.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5878 ave 5878 max 5878 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35890 ave 35890 max 35890 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35890 Ave neighs/atom = 309.397 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 : 1168242 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1168242 -344.80505 -344.80505 -106.52285 432.53122 -286.8627 -465.23708 -344.80505 0 1168300 -344.80651 -344.80651 -26.510468 -19.86116 -59.273974 -0.3962701 -344.80651 0 1168400 -344.80655 -344.80655 5.6589436 9.0824308 4.6059231 3.2884768 -344.80655 0 1168500 -344.80655 -344.80655 0.9250715 1.3136061 1.7684649 -0.30685647 -344.80655 0 1168600 -344.80655 -344.80655 -1.0257577 -0.30045739 -2.1068248 -0.6699908 -344.80655 0 1168700 -344.80655 -344.80655 0.01685049 0.15776975 -0.04083948 -0.066378797 -344.80655 0 1168800 -344.80655 -344.80655 0.011710833 -0.021620053 -0.03365468 0.090407232 -344.80655 0 1168900 -344.80655 -344.80655 -0.015673402 -0.027287592 0.0090696055 -0.028802218 -344.80655 0 1169000 -344.80655 -344.80655 0.00010330078 0.00030479508 0.0001159618 -0.00011085453 -344.80655 0 1169100 -344.80655 -344.80655 2.0033931e-07 3.0208828e-06 -9.284078e-07 -1.4914571e-06 -344.80655 0 1169200 -344.80655 -344.80655 1.9614738e-08 1.0244656e-08 4.2759552e-08 5.8400055e-09 -344.80655 0 1169291 -344.80655 -344.80655 -1.0930053e-09 -4.2594816e-09 -6.627941e-10 1.6432598e-09 -344.80655 0 Loop time of 22.0918 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 = -344.805054919 -344.806549594 -344.806549594 Force two-norm initial, final = 0.870968 6.75782e-12 Force max component initial, final = 0.570729 5.22318e-12 Final line search alpha, max atom move = 1 5.22318e-12 Iterations, force evaluations = 1049 2098 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.193 | 20.193 | 20.193 | 0.0 | 91.41 Neigh | 0.36502 | 0.36502 | 0.36502 | 0.0 | 1.65 Comm | 0.41622 | 0.41622 | 0.41622 | 0.0 | 1.88 Output | 0.00039506 | 0.00039506 | 0.00039506 | 0.0 | 0.00 Modify | 0.0021672 | 0.0021672 | 0.0021672 | 0.0 | 0.01 Other | | 1.115 | | | 5.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5886 ave 5886 max 5886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35882 ave 35882 max 35882 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35882 Ave neighs/atom = 309.328 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 : 1169291 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1169291 -344.87423 -344.87423 -103.89083 466.20403 -331.01448 -446.86203 -344.87423 0 1169300 -344.87528 -344.87528 72.284835 -88.725693 209.69377 95.886427 -344.87528 0 1169400 -344.87568 -344.87568 16.830272 -3.2694242 6.6672218 47.093018 -344.87568 0 1169500 -344.8757 -344.8757 -1.0937011 -2.2953715 -1.453659 0.46792736 -344.8757 0 1169600 -344.8757 -344.8757 0.088049044 -0.19087415 0.18157615 0.27344514 -344.8757 0 1169700 -344.8757 -344.8757 -0.027327932 -0.028855898 -0.081833006 0.028705108 -344.8757 0 1169800 -344.8757 -344.8757 -0.0054404314 -0.013239704 -0.0016545148 -0.001427075 -344.8757 0 1169900 -344.8757 -344.8757 -0.0017461464 -0.0016959809 -0.0036215328 7.9074566e-05 -344.8757 0 1169951 -344.8757 -344.8757 0.00027347733 0.0014235594 8.811417e-05 -0.00069124157 -344.8757 0 Loop time of 14.4899 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 = -344.874225702 -344.875696971 -344.875696971 Force two-norm initial, final = 0.904923 1.96397e-06 Force max component initial, final = 0.571852 1.74539e-06 Final line search alpha, max atom move = 1 1.74539e-06 Iterations, force evaluations = 660 1320 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.555 | 12.555 | 12.555 | 0.0 | 86.65 Neigh | 0.96204 | 0.96204 | 0.96204 | 0.0 | 6.64 Comm | 0.24684 | 0.24684 | 0.24684 | 0.0 | 1.70 Output | 0.00028753 | 0.00028753 | 0.00028753 | 0.0 | 0.00 Modify | 0.0013926 | 0.0013926 | 0.0013926 | 0.0 | 0.01 Other | | 0.7244 | | | 5.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5878 ave 5878 max 5878 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35886 ave 35886 max 35886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35886 Ave neighs/atom = 309.362 Neighbor list builds = 131 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 : 1169951 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1169951 -344.93287 -344.93287 -94.100693 471.74261 -371.03644 -383.00825 -344.93287 0 1170000 -344.93397 -344.93397 15.903928 -11.182502 19.32614 39.568147 -344.93397 0 1170100 -344.93401 -344.93401 -4.7580896 -4.3507072 -6.4036947 -3.5198668 -344.93401 0 1170200 -344.93401 -344.93401 -1.0509343 -1.7097359 -1.6640054 0.2209385 -344.93401 0 1170300 -344.93401 -344.93401 -0.043758708 0.16253672 0.20554383 -0.49935668 -344.93401 0 1170400 -344.93401 -344.93401 -0.0085483791 -0.025807872 -0.0010739721 0.0012367063 -344.93401 0 1170500 -344.93401 -344.93401 4.881847e-06 4.2539358e-05 0.0014070028 -0.0014348966 -344.93401 0 1170600 -344.93401 -344.93401 -6.4948387e-06 -3.6010607e-05 4.7917999e-05 -3.1391908e-05 -344.93401 0 1170700 -344.93401 -344.93401 7.3322052e-07 6.1512263e-07 8.5627609e-07 7.2826282e-07 -344.93401 0 1170776 -344.93401 -344.93401 -3.4176559e-08 -4.924294e-09 -4.1740204e-09 -9.3431362e-08 -344.93401 0 Loop time of 17.6404 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 = -344.932869414 -344.934012149 -344.934012149 Force two-norm initial, final = 0.884219 1.22232e-10 Force max component initial, final = 0.578582 1.14602e-10 Final line search alpha, max atom move = 1 1.14602e-10 Iterations, force evaluations = 825 1650 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.706 | 15.706 | 15.706 | 0.0 | 89.04 Neigh | 0.72803 | 0.72803 | 0.72803 | 0.0 | 4.13 Comm | 0.23003 | 0.23003 | 0.23003 | 0.0 | 1.30 Output | 0.00031066 | 0.00031066 | 0.00031066 | 0.0 | 0.00 Modify | 0.034381 | 0.034381 | 0.034381 | 0.0 | 0.19 Other | | 0.9412 | | | 5.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5878 ave 5878 max 5878 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35878 ave 35878 max 35878 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35878 Ave neighs/atom = 309.293 Neighbor list builds = 100 Dangerous builds = 58 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1170776 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1170776 -344.9703 -344.9703 -56.744786 464.04729 -391.10796 -243.17368 -344.9703 0 1170800 -344.97082 -344.97082 -34.648614 0.23275585 -51.473551 -52.705048 -344.97082 0 1170900 -344.97088 -344.97088 -2.8981853 -7.6067522 -1.1782715 0.090467698 -344.97088 0 1171000 -344.97088 -344.97088 1.201159 0.70159742 0.0063514302 2.8955281 -344.97088 0 1171100 -344.97088 -344.97088 0.12320302 -0.56391449 -1.1671849 2.1007084 -344.97088 0 1171200 -344.97088 -344.97088 0.19574707 0.39301161 0.10520716 0.089022448 -344.97088 0 1171300 -344.97088 -344.97088 0.31300197 0.10792677 0.24994017 0.58113897 -344.97088 0 1171344 -344.97088 -344.97088 -0.0083691013 0.0036722419 -0.040629105 0.01184956 -344.97088 0 Loop time of 12.2012 on 1 procs for 568 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -344.97029616 -344.97088023 -344.97088023 Force two-norm initial, final = 0.806853 7.27316e-05 Force max component initial, final = 0.569088 4.98373e-05 Final line search alpha, max atom move = 1 4.98373e-05 Iterations, force evaluations = 568 1136 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.826 | 10.826 | 10.826 | 0.0 | 88.73 Neigh | 0.45591 | 0.45591 | 0.45591 | 0.0 | 3.74 Comm | 0.24042 | 0.24042 | 0.24042 | 0.0 | 1.97 Output | 0.00021625 | 0.00021625 | 0.00021625 | 0.0 | 0.00 Modify | 0.0011795 | 0.0011795 | 0.0011795 | 0.0 | 0.01 Other | | 0.6777 | | | 5.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5878 ave 5878 max 5878 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35878 ave 35878 max 35878 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35878 Ave neighs/atom = 309.293 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 : 1171344 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1171344 -344.97615 -344.97615 -5.6294182 414.41017 -393.92371 -37.374721 -344.97615 0 1171400 -344.97634 -344.97634 -1.429711 -1.7920024 1.9056361 -4.4027668 -344.97634 0 1171500 -344.97634 -344.97634 -0.61406961 -1.3372723 1.0606753 -1.5656118 -344.97634 0 1171600 -344.97634 -344.97634 -1.4016682 -1.2868596 -2.1257834 -0.79236172 -344.97634 0 1171700 -344.97634 -344.97634 0.0043460822 0.0020255274 0.01043295 0.00057976949 -344.97634 0 1171800 -344.97634 -344.97634 2.1204022e-07 -2.7555417e-05 -2.7905441e-05 5.6096978e-05 -344.97634 0 1171817 -344.97634 -344.97634 1.3784425e-05 1.3599507e-05 1.3296562e-05 1.4457205e-05 -344.97634 0 Loop time of 9.87607 on 1 procs for 473 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -344.97614996 -344.976339208 -344.976339208 Force two-norm initial, final = 0.703202 3.03658e-08 Force max component initial, final = 0.508186 1.7729e-08 Final line search alpha, max atom move = 1 1.7729e-08 Iterations, force evaluations = 473 946 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.8566 | 8.8566 | 8.8566 | 0.0 | 89.68 Neigh | 0.13689 | 0.13689 | 0.13689 | 0.0 | 1.39 Comm | 0.19335 | 0.19335 | 0.19335 | 0.0 | 1.96 Output | 0.00018239 | 0.00018239 | 0.00018239 | 0.0 | 0.00 Modify | 0.00099158 | 0.00099158 | 0.00099158 | 0.0 | 0.01 Other | | 0.688 | | | 6.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5878 ave 5878 max 5878 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35878 ave 35878 max 35878 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35878 Ave neighs/atom = 309.293 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 : 1171817 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1171817 -344.94237 -344.94237 52.097464 321.49348 -383.3777 218.17661 -344.94237 0 1171900 -344.94283 -344.94283 -6.9056204 -6.1907865 -3.2051496 -11.320925 -344.94283 0 1172000 -344.94283 -344.94283 2.5525553 2.7905357 4.0671247 0.80000562 -344.94283 0 1172100 -344.94283 -344.94283 0.10664924 0.06712303 -0.010383689 0.26320838 -344.94283 0 1172200 -344.94283 -344.94283 0.00048500391 0.0024836246 0.0025658013 -0.0035944141 -344.94283 0 1172300 -344.94283 -344.94283 -6.6452312e-08 -1.6133477e-07 -1.4236895e-09 -3.6598477e-08 -344.94283 0 1172330 -344.94283 -344.94283 -9.4385445e-10 -5.7493956e-09 -8.5127273e-10 3.7691049e-09 -344.94283 0 Loop time of 10.8748 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 = -344.942372519 -344.942832046 -344.942832046 Force two-norm initial, final = 0.674772 1.8919e-11 Force max component initial, final = 0.470128 7.04916e-12 Final line search alpha, max atom move = 1 7.04916e-12 Iterations, force evaluations = 513 1026 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.4077 | 9.4077 | 9.4077 | 0.0 | 86.51 Neigh | 0.50442 | 0.50442 | 0.50442 | 0.0 | 4.64 Comm | 0.32033 | 0.32033 | 0.32033 | 0.0 | 2.95 Output | 0.00019884 | 0.00019884 | 0.00019884 | 0.0 | 0.00 Modify | 0.0010605 | 0.0010605 | 0.0010605 | 0.0 | 0.01 Other | | 0.6412 | | | 5.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5878 ave 5878 max 5878 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35870 ave 35870 max 35870 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35870 Ave neighs/atom = 309.224 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 : 1172330 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1172330 -344.86584 -344.86584 113.56084 201.08047 -359.49478 499.09683 -344.86584 0 1172400 -344.86753 -344.86753 -10.889611 -1.9805249 -5.7930301 -24.895278 -344.86753 0 1172500 -344.86757 -344.86757 0.3454168 0.45924275 0.15501064 0.42199702 -344.86757 0 1172600 -344.86757 -344.86757 -0.17973741 -0.36252178 -0.692749 0.51605855 -344.86757 0 1172700 -344.86757 -344.86757 0.2153905 0.053187359 0.32011537 0.27286876 -344.86757 0 1172777 -344.86757 -344.86757 0.017112612 0.015240565 0.026905139 0.0091921323 -344.86757 0 Loop time of 9.7608 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 = -344.865842407 -344.86757117 -344.86757117 Force two-norm initial, final = 0.81533 3.97754e-05 Force max component initial, final = 0.612064 3.30063e-05 Final line search alpha, max atom move = 1 3.30063e-05 Iterations, force evaluations = 447 894 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.4862 | 8.4862 | 8.4862 | 0.0 | 86.94 Neigh | 0.56813 | 0.56813 | 0.56813 | 0.0 | 5.82 Comm | 0.11508 | 0.11508 | 0.11508 | 0.0 | 1.18 Output | 0.00019121 | 0.00019121 | 0.00019121 | 0.0 | 0.00 Modify | 0.00095749 | 0.00095749 | 0.00095749 | 0.0 | 0.01 Other | | 0.5903 | | | 6.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5880 ave 5880 max 5880 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35874 ave 35874 max 35874 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35874 Ave neighs/atom = 309.259 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 : 1172777 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1172777 -344.74943 -344.74943 185.10546 72.244154 -312.08198 795.15422 -344.74943 0 1172800 -344.75302 -344.75302 -7.9444049 -1.8135906 -0.32721575 -21.692408 -344.75302 0 1172900 -344.75339 -344.75339 -33.171868 -38.080335 -30.222099 -31.21317 -344.75339 0 1173000 -344.75341 -344.75341 3.6033316 4.1992311 4.041467 2.5692967 -344.75341 0 1173100 -344.75341 -344.75341 -1.1772154 -0.50664025 -0.4321593 -2.5928468 -344.75341 0 1173200 -344.75341 -344.75341 -0.012559539 -0.05510639 -0.049232209 0.066659983 -344.75341 0 1173300 -344.75341 -344.75341 0.20434005 0.10440146 0.12120614 0.38741256 -344.75341 0 1173400 -344.75341 -344.75341 0.051598127 0.10289333 -0.10378914 0.15569019 -344.75341 0 1173500 -344.75341 -344.75341 0.053397414 0.064600556 0.060626301 0.034965387 -344.75341 0 1173504 -344.75341 -344.75341 -0.026043731 -0.045604999 -0.00563935 -0.026886844 -344.75341 0 Loop time of 15.5404 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 = energy tolerance Energy initial, next-to-last, final = -344.749426189 -344.753410514 -344.753410514 Force two-norm initial, final = 1.09021 6.55526e-05 Force max component initial, final = 0.975241 5.59448e-05 Final line search alpha, max atom move = 1 5.59448e-05 Iterations, force evaluations = 727 1454 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.042 | 14.042 | 14.042 | 0.0 | 90.36 Neigh | 0.41052 | 0.41052 | 0.41052 | 0.0 | 2.64 Comm | 0.31524 | 0.31524 | 0.31524 | 0.0 | 2.03 Output | 0.00028491 | 0.00028491 | 0.00028491 | 0.0 | 0.00 Modify | 0.021953 | 0.021953 | 0.021953 | 0.0 | 0.14 Other | | 0.75 | | | 4.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5881 ave 5881 max 5881 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35874 ave 35874 max 35874 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35874 Ave neighs/atom = 309.259 Neighbor list builds = 66 Dangerous builds = 36 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1173504 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1173504 -344.60152 -344.60152 234.55321 -53.505482 -271.4095 1028.5746 -344.60152 0 1173600 -344.608 -344.608 20.270365 42.485371 -32.958608 51.284332 -344.608 0 1173700 -344.60803 -344.60803 -3.2649211 -0.42481931 -5.7332264 -3.6367175 -344.60803 0 1173800 -344.60803 -344.60803 1.5615997 0.10361889 3.9854339 0.59574636 -344.60803 0 1173900 -344.60803 -344.60803 0.31456989 0.80987604 -0.72264744 0.85648106 -344.60803 0 1174000 -344.60803 -344.60803 0.0019682597 -0.0043580794 0.0059621733 0.0043006851 -344.60803 0 1174018 -344.60803 -344.60803 0.029828508 0.0050623714 0.071176667 0.013246487 -344.60803 0 Loop time of 11.1465 on 1 procs for 514 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -344.60152236 -344.608031159 -344.608031159 Force two-norm initial, final = 1.35873 9.84428e-05 Force max component initial, final = 1.26177 8.73454e-05 Final line search alpha, max atom move = 1 8.73454e-05 Iterations, force evaluations = 514 1028 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.6906 | 9.6906 | 9.6906 | 0.0 | 86.94 Neigh | 0.55694 | 0.55694 | 0.55694 | 0.0 | 5.00 Comm | 0.16859 | 0.16859 | 0.16859 | 0.0 | 1.51 Output | 0.00017977 | 0.00017977 | 0.00017977 | 0.0 | 0.00 Modify | 0.0010936 | 0.0010936 | 0.0010936 | 0.0 | 0.01 Other | | 0.7291 | | | 6.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5890 ave 5890 max 5890 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35862 ave 35862 max 35862 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35862 Ave neighs/atom = 309.155 Neighbor list builds = 84 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 : 1174018 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1174018 -344.43308 -344.43308 291.49009 -152.25765 -199.09508 1225.823 -344.43308 0 1174100 -344.44164 -344.44164 27.170747 71.91222 -9.1030484 18.703069 -344.44164 0 1174200 -344.44175 -344.44175 -7.5404494 -15.114449 -9.0223292 1.5154301 -344.44175 0 1174300 -344.44176 -344.44176 -0.23436758 -0.86045299 0.16588993 -0.0085396697 -344.44176 0 1174400 -344.44176 -344.44176 0.33896787 0.62590894 0.22757459 0.16342008 -344.44176 0 1174500 -344.44176 -344.44176 -0.090096137 -0.1659981 -0.059295005 -0.044995304 -344.44176 0 1174600 -344.44176 -344.44176 0.0063002929 0.012242192 -0.037653419 0.044312106 -344.44176 0 1174700 -344.44176 -344.44176 0.00083345637 -0.027713842 0.0046942227 0.025519988 -344.44176 0 1174800 -344.44176 -344.44176 0.00081088603 0.0028289853 0.0012286016 -0.0016249288 -344.44176 0 1174891 -344.44176 -344.44176 -4.2359026e-05 -2.8361976e-05 -4.955715e-05 -4.9157954e-05 -344.44176 0 Loop time of 19.2868 on 1 procs for 873 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -344.433083953 -344.441756916 -344.441756916 Force two-norm initial, final = 1.59546 9.26867e-08 Force max component initial, final = 1.50412 6.08293e-08 Final line search alpha, max atom move = 1 6.08293e-08 Iterations, force evaluations = 873 1746 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.705 | 16.705 | 16.705 | 0.0 | 86.61 Neigh | 1.3389 | 1.3389 | 1.3389 | 0.0 | 6.94 Comm | 0.41111 | 0.41111 | 0.41111 | 0.0 | 2.13 Output | 0.00035524 | 0.00035524 | 0.00035524 | 0.0 | 0.00 Modify | 0.0018981 | 0.0018981 | 0.0018981 | 0.0 | 0.01 Other | | 0.8296 | | | 4.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5890 ave 5890 max 5890 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35842 ave 35842 max 35842 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35842 Ave neighs/atom = 308.983 Neighbor list builds = 192 Dangerous builds = 122 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1174891 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1174891 -344.25531 -344.25531 317.88507 -228.4179 -152.05798 1334.1311 -344.25531 0 1174900 -344.26302 -344.26302 -203.23541 -281.59993 -118.12045 -209.98584 -344.26302 0 1175000 -344.26519 -344.26519 -24.468874 -7.5557157 -41.026203 -24.824703 -344.26519 0 1175100 -344.26522 -344.26522 -0.48481151 -0.524977 2.299888 -3.2293455 -344.26522 0 1175200 -344.26522 -344.26522 0.16231257 0.99986798 -0.11120786 -0.40172242 -344.26522 0 1175300 -344.26522 -344.26522 0.14889918 0.24600323 0.10572563 0.094968696 -344.26522 0 1175400 -344.26522 -344.26522 -0.00070036862 -0.0026944408 -3.5038117e-05 0.000628373 -344.26522 0 1175500 -344.26522 -344.26522 -0.00018579161 0.00044538126 -0.00049866197 -0.00050409411 -344.26522 0 1175600 -344.26522 -344.26522 -2.2753324e-07 -4.8476918e-06 -6.3692512e-06 1.0534343e-05 -344.26522 0 1175700 -344.26522 -344.26522 -3.8942865e-09 -8.2012173e-09 -1.4660461e-08 1.1178818e-08 -344.26522 0 1175720 -344.26522 -344.26522 -2.527085e-11 4.7407609e-09 -1.6796204e-10 -4.6486114e-09 -344.26522 0 Loop time of 17.8195 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 = -344.255314719 -344.265220869 -344.265220869 Force two-norm initial, final = 1.73562 9.54847e-12 Force max component initial, final = 1.63753 5.82212e-12 Final line search alpha, max atom move = 1 5.82212e-12 Iterations, force evaluations = 829 1658 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.994 | 15.994 | 15.994 | 0.0 | 89.76 Neigh | 0.66889 | 0.66889 | 0.66889 | 0.0 | 3.75 Comm | 0.29209 | 0.29209 | 0.29209 | 0.0 | 1.64 Output | 0.00035834 | 0.00035834 | 0.00035834 | 0.0 | 0.00 Modify | 0.0018561 | 0.0018561 | 0.0018561 | 0.0 | 0.01 Other | | 0.8622 | | | 4.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5890 ave 5890 max 5890 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35794 ave 35794 max 35794 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35794 Ave neighs/atom = 308.569 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 : 1175720 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1175720 -344.07823 -344.07823 316.0811 -289.44688 -112.57892 1350.2691 -344.07823 0 1175800 -344.08797 -344.08797 -22.558712 5.8983251 -78.021446 4.4469862 -344.08797 0 1175900 -344.08819 -344.08819 7.1223793 9.6152983 6.1512801 5.6005593 -344.08819 0 1176000 -344.0882 -344.0882 1.0280233 1.1479194 1.7932399 0.14291042 -344.0882 0 1176100 -344.0882 -344.0882 0.97350637 1.6082599 -0.17426413 1.4865233 -344.0882 0 1176200 -344.0882 -344.0882 -0.021774872 -0.032355387 -0.069287966 0.036318738 -344.0882 0 1176300 -344.0882 -344.0882 -0.039743044 -0.02515441 -0.014638055 -0.079436668 -344.0882 0 1176400 -344.0882 -344.0882 0.036421273 0.076931169 0.061344001 -0.029011351 -344.0882 0 1176500 -344.0882 -344.0882 0.024293534 0.020956565 0.011987012 0.039937027 -344.0882 0 1176600 -344.0882 -344.0882 7.3671046e-07 5.0869037e-07 7.5845791e-07 9.4298309e-07 -344.0882 0 1176700 -344.0882 -344.0882 6.9525995e-08 2.7324089e-08 1.1685728e-07 6.439662e-08 -344.0882 0 1176764 -344.0882 -344.0882 -4.7192491e-09 -3.6623593e-09 -4.09778e-09 -6.3976079e-09 -344.0882 0 Loop time of 22.4188 on 1 procs for 1044 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -344.078229804 -344.088199097 -344.088199097 Force two-norm initial, final = 1.76502 1.43105e-11 Force max component initial, final = 1.65792 7.85391e-12 Final line search alpha, max atom move = 1 7.85391e-12 Iterations, force evaluations = 1044 2088 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.072 | 20.072 | 20.072 | 0.0 | 89.53 Neigh | 0.77877 | 0.77877 | 0.77877 | 0.0 | 3.47 Comm | 0.37991 | 0.37991 | 0.37991 | 0.0 | 1.69 Output | 0.00036383 | 0.00036383 | 0.00036383 | 0.0 | 0.00 Modify | 0.02262 | 0.02262 | 0.02262 | 0.0 | 0.10 Other | | 1.165 | | | 5.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5890 ave 5890 max 5890 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35782 ave 35782 max 35782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35782 Ave neighs/atom = 308.466 Neighbor list builds = 124 Dangerous builds = 75 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1176764 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1176764 -344.12104 -344.12104 -56.09064 -3.4176193 77.352612 -242.20691 -344.12104 0 1176800 -344.12136 -344.12136 0.49285202 -1.0606731 -4.5282146 7.0674437 -344.12136 0 1176900 -344.12138 -344.12138 -1.5043322 -2.6428295 -0.47869482 -1.3914723 -344.12138 0 1177000 -344.12138 -344.12138 0.51395568 0.36202072 0.52656105 0.65328527 -344.12138 0 1177100 -344.12138 -344.12138 0.01685063 0.029186559 0.013285672 0.0080796608 -344.12138 0 1177200 -344.12138 -344.12138 4.7874628e-05 0.00027876285 0.00022214094 -0.00035727991 -344.12138 0 1177300 -344.12138 -344.12138 2.4060728e-09 -3.7998975e-08 -4.267853e-09 4.9485046e-08 -344.12138 0 1177372 -344.12138 -344.12138 4.1383743e-08 -4.2723421e-09 1.3920589e-07 -1.0782314e-08 -344.12138 0 Loop time of 12.7976 on 1 procs for 608 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -344.121043582 -344.121383768 -344.121383768 Force two-norm initial, final = 0.323296 1.80509e-10 Force max component initial, final = 0.297501 1.70968e-10 Final line search alpha, max atom move = 1 1.70968e-10 Iterations, force evaluations = 608 1216 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.685 | 11.685 | 11.685 | 0.0 | 91.31 Neigh | 0.26634 | 0.26634 | 0.26634 | 0.0 | 2.08 Comm | 0.25255 | 0.25255 | 0.25255 | 0.0 | 1.97 Output | 0.00022697 | 0.00022697 | 0.00022697 | 0.0 | 0.00 Modify | 0.0013423 | 0.0013423 | 0.0013423 | 0.0 | 0.01 Other | | 0.5919 | | | 4.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5890 ave 5890 max 5890 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35794 ave 35794 max 35794 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35794 Ave neighs/atom = 308.569 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 : 1177372 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1177372 -343.94657 -343.94657 296.27558 -326.22838 -66.018004 1281.0731 -343.94657 0 1177400 -343.95474 -343.95474 -79.743488 -219.76693 -86.348585 66.885052 -343.95474 0 1177500 -343.95537 -343.95537 -4.3169543 -2.6724685 -6.0472628 -4.2311317 -343.95537 0 1177600 -343.95538 -343.95538 2.6236843 1.7725051 2.1806984 3.9178493 -343.95538 0 1177700 -343.95538 -343.95538 2.2803548 3.0608283 3.1691256 0.61111067 -343.95538 0 1177800 -343.95538 -343.95538 1.5832609 2.1072694 1.5560069 1.0865064 -343.95538 0 1177900 -343.95538 -343.95538 0.020282236 0.0073906968 -0.022201961 0.075657973 -343.95538 0 1177934 -343.95538 -343.95538 -0.020220763 -0.011129267 -0.014575386 -0.034957635 -343.95538 0 Loop time of 12.1742 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 = -343.946569666 -343.955382001 -343.955382001 Force two-norm initial, final = 1.68462 6.80186e-05 Force max component initial, final = 1.57343 4.29289e-05 Final line search alpha, max atom move = 1 4.29289e-05 Iterations, force evaluations = 562 1124 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.736 | 10.736 | 10.736 | 0.0 | 88.18 Neigh | 0.60514 | 0.60514 | 0.60514 | 0.0 | 4.97 Comm | 0.21648 | 0.21648 | 0.21648 | 0.0 | 1.78 Output | 0.00022221 | 0.00022221 | 0.00022221 | 0.0 | 0.00 Modify | 0.0011573 | 0.0011573 | 0.0011573 | 0.0 | 0.01 Other | | 0.6155 | | | 5.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5890 ave 5890 max 5890 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35802 ave 35802 max 35802 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35802 Ave neighs/atom = 308.638 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 : 1177934 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1177934 -343.79458 -343.79458 275.51837 -327.49841 -45.083605 1199.1371 -343.79458 0 1178000 -343.80198 -343.80198 23.030389 32.592922 8.1661284 28.332116 -343.80198 0 1178100 -343.80214 -343.80214 -0.29321045 3.0373242 -1.2686198 -2.6483358 -343.80214 0 1178200 -343.80215 -343.80215 1.3247384 0.54655846 1.6677978 1.7598591 -343.80215 0 1178300 -343.80215 -343.80215 -0.031776353 -0.099062236 0.09391196 -0.090178783 -343.80215 0 1178400 -343.80215 -343.80215 -0.082546335 0.010327077 0.043728993 -0.30169507 -343.80215 0 1178500 -343.80215 -343.80215 0.11873756 0.20247812 0.10912567 0.044608907 -343.80215 0 1178600 -343.80215 -343.80215 -0.021211264 -0.13144668 0.036950866 0.030862025 -343.80215 0 1178700 -343.80215 -343.80215 -0.069243624 -0.17160581 0.024079387 -0.060204451 -343.80215 0 1178777 -343.80215 -343.80215 0.00012259506 0.00016694643 -0.00018964625 0.000390485 -343.80215 0 Loop time of 18.0658 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 = -343.794578494 -343.80214869 -343.80214869 Force two-norm initial, final = 1.58203 1.94236e-06 Force max component initial, final = 1.47331 4.79708e-07 Final line search alpha, max atom move = 1 4.79708e-07 Iterations, force evaluations = 843 1686 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.322 | 16.322 | 16.322 | 0.0 | 90.35 Neigh | 0.70859 | 0.70859 | 0.70859 | 0.0 | 3.92 Comm | 0.34108 | 0.34108 | 0.34108 | 0.0 | 1.89 Output | 0.00027895 | 0.00027895 | 0.00027895 | 0.0 | 0.00 Modify | 0.022264 | 0.022264 | 0.022264 | 0.0 | 0.12 Other | | 0.672 | | | 3.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5889 ave 5889 max 5889 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35782 ave 35782 max 35782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35782 Ave neighs/atom = 308.466 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 : 1178777 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1178777 -343.66056 -343.66056 242.72199 -315.21272 -30.048559 1073.4273 -343.66056 0 1178800 -343.6659 -343.6659 -45.710664 -32.642088 -147.229 42.739096 -343.6659 0 1178900 -343.66653 -343.66653 -19.249146 2.8440469 -17.07003 -43.521455 -343.66653 0 1179000 -343.66657 -343.66657 -4.5024079 -1.1661414 -4.0032312 -8.337851 -343.66657 0 1179100 -343.66658 -343.66658 0.95360235 0.72477713 0.67807946 1.4579505 -343.66658 0 1179200 -343.66658 -343.66658 0.33948935 0.39339332 0.33886166 0.28621308 -343.66658 0 1179300 -343.66658 -343.66658 0.11818266 0.099489832 0.11717679 0.13788136 -343.66658 0 1179400 -343.66658 -343.66658 0.0077865962 0.0025541647 -0.014110942 0.034916566 -343.66658 0 1179500 -343.66658 -343.66658 -0.00039948208 0.014835117 -0.014989763 -0.0010437996 -343.66658 0 1179600 -343.66658 -343.66658 -1.2267482e-08 -3.7161663e-09 -5.604771e-09 -2.7481509e-08 -343.66658 0 1179700 -343.66658 -343.66658 -2.4436254e-08 -4.2854814e-08 -7.9779405e-09 -2.2476007e-08 -343.66658 0 1179758 -343.66658 -343.66658 -7.9624176e-11 -8.3732049e-10 -1.7546663e-09 2.3531142e-09 -343.66658 0 Loop time of 21.3671 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 = -343.660557537 -343.666577102 -343.666577102 Force two-norm initial, final = 1.42242 4.36106e-12 Force max component initial, final = 1.31931 2.89184e-12 Final line search alpha, max atom move = 1 2.89184e-12 Iterations, force evaluations = 981 1962 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.844 | 18.844 | 18.844 | 0.0 | 88.19 Neigh | 0.97383 | 0.97383 | 0.97383 | 0.0 | 4.56 Comm | 0.43105 | 0.43105 | 0.43105 | 0.0 | 2.02 Output | 0.02072 | 0.02072 | 0.02072 | 0.0 | 0.10 Modify | 0.0020626 | 0.0020626 | 0.0020626 | 0.0 | 0.01 Other | | 1.095 | | | 5.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5880 ave 5880 max 5880 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35771 ave 35771 max 35771 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35771 Ave neighs/atom = 308.371 Neighbor list builds = 147 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 : 1179758 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1179758 -343.54728 -343.54728 210.28785 -270.09767 -17.106654 918.06788 -343.54728 0 1179800 -343.55138 -343.55138 14.141067 24.674337 1.8389639 15.9099 -343.55138 0 1179900 -343.55159 -343.55159 18.491128 9.3143872 9.2167434 36.942254 -343.55159 0 1180000 -343.5516 -343.5516 -3.7210796 -5.4512486 -2.8600809 -2.8519092 -343.5516 0 1180100 -343.5516 -343.5516 -1.5888861 -1.3865474 -1.5531823 -1.8269287 -343.5516 0 1180200 -343.5516 -343.5516 1.2805327 1.2920243 0.63056442 1.9190094 -343.5516 0 1180300 -343.5516 -343.5516 0.079058407 0.09159694 0.066121023 0.079457258 -343.5516 0 1180400 -343.5516 -343.5516 -0.097437258 -0.15338148 -0.14450274 0.0055724501 -343.5516 0 1180500 -343.5516 -343.5516 -0.00040119273 -0.00038008113 -0.00043717074 -0.00038632633 -343.5516 0 1180600 -343.5516 -343.5516 -4.5093312e-06 -6.1771931e-07 -8.6067998e-06 -4.3034744e-06 -343.5516 0 1180700 -343.5516 -343.5516 -1.2925603e-08 3.6121753e-08 -5.0761646e-09 -6.9822398e-08 -343.5516 0 1180794 -343.5516 -343.5516 1.3303055e-10 -2.1754469e-09 2.7551263e-09 -1.8058777e-10 -343.5516 0 Loop time of 22.3523 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 = -343.547275054 -343.551604251 -343.551604251 Force two-norm initial, final = 1.21615 5.59776e-12 Force max component initial, final = 1.12872 3.388e-12 Final line search alpha, max atom move = 1 3.388e-12 Iterations, force evaluations = 1036 2072 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.942 | 19.942 | 19.942 | 0.0 | 89.22 Neigh | 0.93116 | 0.93116 | 0.93116 | 0.0 | 4.17 Comm | 0.40463 | 0.40463 | 0.40463 | 0.0 | 1.81 Output | 0.00040436 | 0.00040436 | 0.00040436 | 0.0 | 0.00 Modify | 0.002177 | 0.002177 | 0.002177 | 0.0 | 0.01 Other | | 1.072 | | | 4.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5879 ave 5879 max 5879 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35754 ave 35754 max 35754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35754 Ave neighs/atom = 308.224 Neighbor list builds = 138 Dangerous builds = 87 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1180794 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1180794 -343.45647 -343.45647 162.79409 -223.50251 -14.641118 726.5259 -343.45647 0 1180800 -343.45831 -343.45831 48.313909 81.803838 14.806022 48.331866 -343.45831 0 1180900 -343.45922 -343.45922 -3.678988 -3.6394413 3.3649214 -10.762444 -343.45922 0 1181000 -343.45924 -343.45924 -1.1590153 -2.2173237 1.7814197 -3.041142 -343.45924 0 1181100 -343.45924 -343.45924 -0.42193393 -0.77850193 -0.53153803 0.044238167 -343.45924 0 1181200 -343.45924 -343.45924 -0.57080553 -0.76138316 -0.4715136 -0.47951982 -343.45924 0 1181300 -343.45924 -343.45924 0.017844408 0.055859175 0.090259339 -0.092585288 -343.45924 0 1181400 -343.45924 -343.45924 -0.019489706 -0.024094416 -0.016682333 -0.01769237 -343.45924 0 1181500 -343.45924 -343.45924 0.018504794 0.020211348 0.021238856 0.014064178 -343.45924 0 1181600 -343.45924 -343.45924 -1.1551175e-06 9.7210481e-06 -3.6487167e-05 2.3300766e-05 -343.45924 0 1181700 -343.45924 -343.45924 -9.9413224e-08 4.4629563e-07 -1.2409682e-06 4.9643286e-07 -343.45924 0 1181776 -343.45924 -343.45924 -1.4227242e-08 1.1396773e-08 -1.4965716e-08 -3.9112784e-08 -343.45924 0 Loop time of 20.8482 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 = -343.456469644 -343.459238263 -343.459238263 Force two-norm initial, final = 0.966659 5.80331e-11 Force max component initial, final = 0.893473 4.80979e-11 Final line search alpha, max atom move = 1 4.80979e-11 Iterations, force evaluations = 982 1964 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.831 | 18.831 | 18.831 | 0.0 | 90.32 Neigh | 0.60988 | 0.60988 | 0.60988 | 0.0 | 2.93 Comm | 0.43831 | 0.43831 | 0.43831 | 0.0 | 2.10 Output | 0.00037599 | 0.00037599 | 0.00037599 | 0.0 | 0.00 Modify | 0.0020876 | 0.0020876 | 0.0020876 | 0.0 | 0.01 Other | | 0.9669 | | | 4.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5878 ave 5878 max 5878 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35742 ave 35742 max 35742 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35742 Ave neighs/atom = 308.121 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 : 1181776 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1181776 -343.38937 -343.38937 127.24631 -159.26537 -8.6175596 549.62186 -343.38937 0 1181800 -343.39074 -343.39074 -85.028313 -66.877016 -172.01395 -16.19397 -343.39074 0 1181900 -343.39092 -343.39092 3.0712807 -3.3707535 4.747593 7.8370025 -343.39092 0 1182000 -343.39093 -343.39093 -0.36641147 0.24651144 -2.3736992 1.0279534 -343.39093 0 1182100 -343.39093 -343.39093 0.19548239 0.13801264 0.30253493 0.1458996 -343.39093 0 1182200 -343.39093 -343.39093 -0.021797096 -0.0049608458 -0.012657403 -0.04777304 -343.39093 0 1182300 -343.39093 -343.39093 -0.031220322 -0.030269211 0.017392087 -0.08078384 -343.39093 0 1182400 -343.39093 -343.39093 -0.04387896 0.011021745 -0.063672825 -0.078985801 -343.39093 0 1182500 -343.39093 -343.39093 -0.00039373326 -0.0078801798 0.0047415855 0.0019573945 -343.39093 0 1182600 -343.39093 -343.39093 -0.00011380623 -0.00046899026 0.0014549421 -0.0013273705 -343.39093 0 1182669 -343.39093 -343.39093 0.00012758425 0.00010370602 0.00012992323 0.00014912349 -343.39093 0 Loop time of 19.1517 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 = -343.389368192 -343.390927758 -343.390927758 Force two-norm initial, final = 0.727088 2.75438e-07 Force max component initial, final = 0.676066 1.83425e-07 Final line search alpha, max atom move = 1 1.83425e-07 Iterations, force evaluations = 893 1786 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.946 | 16.946 | 16.946 | 0.0 | 88.49 Neigh | 0.78828 | 0.78828 | 0.78828 | 0.0 | 4.12 Comm | 0.33682 | 0.33682 | 0.33682 | 0.0 | 1.76 Output | 0.00032282 | 0.00032282 | 0.00032282 | 0.0 | 0.00 Modify | 0.0018892 | 0.0018892 | 0.0018892 | 0.0 | 0.01 Other | | 1.078 | | | 5.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5886 ave 5886 max 5886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35762 ave 35762 max 35762 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35762 Ave neighs/atom = 308.293 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 : 1182669 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1182669 -343.34679 -343.34679 75.136109 -112.97053 -7.006576 345.38544 -343.34679 0 1182700 -343.34737 -343.34737 -0.44504898 6.6829403 4.1412682 -12.159355 -343.34737 0 1182800 -343.34741 -343.34741 -2.6175045 0.10423337 -1.378263 -6.5784837 -343.34741 0 1182900 -343.34741 -343.34741 -1.448306 -0.22447907 -2.7189818 -1.4014572 -343.34741 0 1183000 -343.34742 -343.34742 -0.24460892 -0.25057163 0.041871626 -0.52512676 -343.34742 0 1183100 -343.34742 -343.34742 0.014899005 0.010241536 0.012948895 0.021506584 -343.34742 0 1183200 -343.34742 -343.34742 0.00011394671 9.2982034e-05 0.00056708363 -0.00031822553 -343.34742 0 1183231 -343.34742 -343.34742 -0.0019554039 -0.0016696288 -0.00066756177 -0.0035290211 -343.34742 0 Loop time of 12.0326 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 = -343.346787612 -343.347415148 -343.347415148 Force two-norm initial, final = 0.461845 4.9211e-06 Force max component initial, final = 0.424919 4.34157e-06 Final line search alpha, max atom move = 1 4.34157e-06 Iterations, force evaluations = 562 1124 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.85 | 10.85 | 10.85 | 0.0 | 90.17 Neigh | 0.45003 | 0.45003 | 0.45003 | 0.0 | 3.74 Comm | 0.22256 | 0.22256 | 0.22256 | 0.0 | 1.85 Output | 0.00022697 | 0.00022697 | 0.00022697 | 0.0 | 0.00 Modify | 0.0011864 | 0.0011864 | 0.0011864 | 0.0 | 0.01 Other | | 0.5089 | | | 4.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5886 ave 5886 max 5886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35766 ave 35766 max 35766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35766 Ave neighs/atom = 308.328 Neighbor list builds = 62 Dangerous builds = 39 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1183231 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1183231 -343.32902 -343.32902 24.526507 -55.479219 -3.9148204 132.97356 -343.32902 0 1183300 -343.32914 -343.32914 -1.0946716 2.0788868 -0.80152984 -4.5613717 -343.32914 0 1183400 -343.32915 -343.32915 -1.9747377 -5.1865255 -0.079531779 -0.65815573 -343.32915 0 1183500 -343.32915 -343.32915 0.81731952 1.0540587 1.1816207 0.21627919 -343.32915 0 1183600 -343.32915 -343.32915 0.017683483 0.13214181 0.17284 -0.25193137 -343.32915 0 1183700 -343.32915 -343.32915 0.0094361734 -0.022482266 0.12378694 -0.072996153 -343.32915 0 1183795 -343.32915 -343.32915 0.01695551 0.017940077 -0.0017926046 0.034719057 -343.32915 0 Loop time of 11.8976 on 1 procs for 564 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.329016771 -343.329146451 -343.329146451 Force two-norm initial, final = 0.184601 5.00744e-05 Force max component initial, final = 0.163612 4.27181e-05 Final line search alpha, max atom move = 1 4.27181e-05 Iterations, force evaluations = 564 1128 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.688 | 10.688 | 10.688 | 0.0 | 89.83 Neigh | 0.42457 | 0.42457 | 0.42457 | 0.0 | 3.57 Comm | 0.13147 | 0.13147 | 0.13147 | 0.0 | 1.11 Output | 0.00024176 | 0.00024176 | 0.00024176 | 0.0 | 0.00 Modify | 0.0011802 | 0.0011802 | 0.0011802 | 0.0 | 0.01 Other | | 0.6523 | | | 5.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5886 ave 5886 max 5886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35770 ave 35770 max 35770 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35770 Ave neighs/atom = 308.362 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 : 1183795 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1183795 -343.33619 -343.33619 -17.225418 15.317445 -2.2493258 -64.744373 -343.33619 0 1183800 -343.33621 -343.33621 -6.6430881 13.649876 -10.223613 -23.355528 -343.33621 0 1183900 -343.33622 -343.33622 -0.40822596 -2.0380875 -0.80858459 1.6219942 -343.33622 0 1184000 -343.33622 -343.33622 -1.7704064 -1.0944214 -1.4344219 -2.7823757 -343.33622 0 1184100 -343.33622 -343.33622 0.24703144 0.33006764 0.26691297 0.14411372 -343.33622 0 1184200 -343.33622 -343.33622 0.030792153 0.0050308226 0.0083719096 0.078973727 -343.33622 0 1184300 -343.33622 -343.33622 0.0014292 0.0051256091 0.00022016001 -0.001058169 -343.33622 0 1184400 -343.33622 -343.33622 4.0737089e-05 9.2801863e-05 3.4866945e-05 -5.4575397e-06 -343.33622 0 1184464 -343.33622 -343.33622 -3.0877459e-05 -3.3366024e-05 -3.8012217e-05 -2.1254137e-05 -343.33622 0 Loop time of 13.9111 on 1 procs for 669 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.33619136 -343.336223865 -343.336223865 Force two-norm initial, final = 0.0858516 7.93204e-08 Force max component initial, final = 0.0796653 4.67716e-08 Final line search alpha, max atom move = 1 4.67716e-08 Iterations, force evaluations = 669 1338 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.779 | 12.779 | 12.779 | 0.0 | 91.86 Neigh | 0.097649 | 0.097649 | 0.097649 | 0.0 | 0.70 Comm | 0.283 | 0.283 | 0.283 | 0.0 | 2.03 Output | 0.00028872 | 0.00028872 | 0.00028872 | 0.0 | 0.00 Modify | 0.0014205 | 0.0014205 | 0.0014205 | 0.0 | 0.01 Other | | 0.7493 | | | 5.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5886 ave 5886 max 5886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35758 ave 35758 max 35758 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35758 Ave neighs/atom = 308.259 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 : 1184464 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1184464 -343.36812 -343.36812 -59.969577 76.934635 1.1451505 -257.98852 -343.36812 0 1184500 -343.36845 -343.36845 -6.3348951 4.0650211 -14.293105 -8.7766013 -343.36845 0 1184600 -343.36847 -343.36847 1.5938512 -0.85985326 1.6629261 3.9784808 -343.36847 0 1184700 -343.36847 -343.36847 -0.075774516 0.082901299 -0.12413521 -0.18608964 -343.36847 0 1184800 -343.36847 -343.36847 -0.10342807 0.072278167 0.047832737 -0.43039512 -343.36847 0 1184900 -343.36847 -343.36847 0.0056754149 0.00027177387 0.0005551345 0.016199336 -343.36847 0 1185000 -343.36847 -343.36847 -1.6635605e-05 0.00037700379 -0.00047876306 5.1852457e-05 -343.36847 0 1185100 -343.36847 -343.36847 -6.7911451e-05 -0.00014364151 -0.00026462977 0.00020453693 -343.36847 0 1185200 -343.36847 -343.36847 5.5568825e-06 3.7008587e-06 7.5495768e-06 5.4202121e-06 -343.36847 0 1185300 -343.36847 -343.36847 2.2478037e-08 -2.5126485e-09 3.376674e-08 3.618002e-08 -343.36847 0 1185349 -343.36847 -343.36847 -1.7868916e-08 -1.2172921e-08 1.8598523e-09 -4.329368e-08 -343.36847 0 Loop time of 18.6962 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 = -343.368115618 -343.368469562 -343.368469562 Force two-norm initial, final = 0.34185 5.59828e-11 Force max component initial, final = 0.317437 5.32707e-11 Final line search alpha, max atom move = 1 5.32707e-11 Iterations, force evaluations = 885 1770 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.938 | 16.938 | 16.938 | 0.0 | 90.59 Neigh | 0.37537 | 0.37537 | 0.37537 | 0.0 | 2.01 Comm | 0.40604 | 0.40604 | 0.40604 | 0.0 | 2.17 Output | 0.00036716 | 0.00036716 | 0.00036716 | 0.0 | 0.00 Modify | 0.0019336 | 0.0019336 | 0.0019336 | 0.0 | 0.01 Other | | 0.9749 | | | 5.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5877 ave 5877 max 5877 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35750 ave 35750 max 35750 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35750 Ave neighs/atom = 308.19 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 : 1185349 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1185349 -343.42438 -343.42438 -102.94782 132.59982 2.4904704 -443.93376 -343.42438 0 1185400 -343.42541 -343.42541 -10.616521 1.4942694 -19.631682 -13.71215 -343.42541 0 1185500 -343.42544 -343.42544 -2.1400165 0.93674535 -0.096108261 -7.2606866 -343.42544 0 1185600 -343.42544 -343.42544 -0.2098288 1.1259496 -1.0048576 -0.75057837 -343.42544 0 1185700 -343.42544 -343.42544 -0.087344742 -0.050790792 -0.12279573 -0.088447702 -343.42544 0 1185800 -343.42544 -343.42544 0.00097693058 0.045587076 -0.0049526534 -0.037703631 -343.42544 0 1185900 -343.42544 -343.42544 0.00056346648 0.00070992818 0.0008130651 0.00016740615 -343.42544 0 1186000 -343.42544 -343.42544 0.00031415482 -5.3082774e-05 0.00042395509 0.00057159215 -343.42544 0 1186100 -343.42544 -343.42544 3.9689127e-07 -1.201824e-05 -1.077271e-05 2.3981624e-05 -343.42544 0 1186137 -343.42544 -343.42544 6.0788825e-08 6.8046783e-08 5.4860109e-08 5.9459582e-08 -343.42544 0 Loop time of 16.9144 on 1 procs for 788 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.424383443 -343.425444141 -343.425444141 Force two-norm initial, final = 0.58856 1.30799e-10 Force max component initial, final = 0.546185 8.37028e-11 Final line search alpha, max atom move = 1 8.37028e-11 Iterations, force evaluations = 788 1576 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.105 | 15.105 | 15.105 | 0.0 | 89.30 Neigh | 0.58567 | 0.58567 | 0.58567 | 0.0 | 3.46 Comm | 0.37778 | 0.37778 | 0.37778 | 0.0 | 2.23 Output | 0.00036788 | 0.00036788 | 0.00036788 | 0.0 | 0.00 Modify | 0.022185 | 0.022185 | 0.022185 | 0.0 | 0.13 Other | | 0.8236 | | | 4.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5870 ave 5870 max 5870 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35730 ave 35730 max 35730 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35730 Ave neighs/atom = 308.017 Neighbor list builds = 76 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 : 1186137 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1186137 -343.5046 -343.5046 -133.5791 197.45344 7.7788963 -605.96964 -343.5046 0 1186200 -343.50662 -343.50662 -1.5095035 18.342434 -40.688297 17.817352 -343.50662 0 1186300 -343.50669 -343.50669 -2.3038004 -3.3051728 -5.2721294 1.665901 -343.50669 0 1186400 -343.50669 -343.50669 1.3637504 0.010971254 1.4211585 2.6591214 -343.50669 0 1186500 -343.50669 -343.50669 -0.087038886 0.39817083 -0.29062898 -0.36865851 -343.50669 0 1186600 -343.50669 -343.50669 0.26749057 0.21068338 0.29750153 0.29428679 -343.50669 0 1186700 -343.50669 -343.50669 -0.051259487 -0.081951714 -0.1648781 0.093051349 -343.50669 0 1186800 -343.50669 -343.50669 -0.0086794574 0.0079834208 0.041056478 -0.075078271 -343.50669 0 1186900 -343.50669 -343.50669 -0.0028272412 0.0006374996 -0.00092076296 -0.0081984602 -343.50669 0 1186963 -343.50669 -343.50669 -0.00023742135 -0.0028763931 -0.0018979685 0.0040620976 -343.50669 0 Loop time of 17.7164 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 = -343.504604236 -343.506688277 -343.506688277 Force two-norm initial, final = 0.810462 6.58714e-06 Force max component initial, final = 0.745435 4.99722e-06 Final line search alpha, max atom move = 1 4.99722e-06 Iterations, force evaluations = 826 1652 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.949 | 15.949 | 15.949 | 0.0 | 90.02 Neigh | 0.50809 | 0.50809 | 0.50809 | 0.0 | 2.87 Comm | 0.3431 | 0.3431 | 0.3431 | 0.0 | 1.94 Output | 0.00030375 | 0.00030375 | 0.00030375 | 0.0 | 0.00 Modify | 0.022132 | 0.022132 | 0.022132 | 0.0 | 0.12 Other | | 0.894 | | | 5.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5863 ave 5863 max 5863 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35736 ave 35736 max 35736 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35736 Ave neighs/atom = 308.069 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 : 1186963 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1186963 -343.60791 -343.60791 -176.5745 240.86757 10.480603 -781.07168 -343.60791 0 1187000 -343.61113 -343.61113 -49.137282 53.212113 -172.11929 -28.504664 -343.61113 0 1187100 -343.61132 -343.61132 -0.95823276 5.4348019 -17.626659 9.3171592 -343.61132 0 1187200 -343.61133 -343.61133 -2.0496971 0.70288879 -0.97740443 -5.8745757 -343.61133 0 1187300 -343.61133 -343.61133 -1.2897267 -2.5675277 -2.6999585 1.3983062 -343.61133 0 1187400 -343.61133 -343.61133 0.048295959 0.051638236 0.003738698 0.089510942 -343.61133 0 1187500 -343.61133 -343.61133 0.038137037 -0.024715762 0.052437127 0.086689746 -343.61133 0 1187553 -343.61133 -343.61133 -0.05290043 -0.067865492 -0.050810696 -0.0400251 -343.61133 0 Loop time of 13.1839 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 = -343.607906186 -343.611331337 -343.611331337 Force two-norm initial, final = 1.03879 0.000116499 Force max component initial, final = 0.960651 8.34377e-05 Final line search alpha, max atom move = 1 8.34377e-05 Iterations, force evaluations = 590 1180 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.315 | 11.315 | 11.315 | 0.0 | 85.83 Neigh | 0.88046 | 0.88046 | 0.88046 | 0.0 | 6.68 Comm | 0.35307 | 0.35307 | 0.35307 | 0.0 | 2.68 Output | 0.00021911 | 0.00021911 | 0.00021911 | 0.0 | 0.00 Modify | 0.0012741 | 0.0012741 | 0.0012741 | 0.0 | 0.01 Other | | 0.6335 | | | 4.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5872 ave 5872 max 5872 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35776 ave 35776 max 35776 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35776 Ave neighs/atom = 308.414 Neighbor list builds = 140 Dangerous builds = 94 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1187553 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1187553 -343.73279 -343.73279 -209.21984 282.53098 21.705749 -931.89623 -343.73279 0 1187600 -343.73746 -343.73746 -26.225126 -48.805393 13.237051 -43.107037 -343.73746 0 1187700 -343.73773 -343.73773 -1.4495309 -2.4621283 8.7198087 -10.606273 -343.73773 0 1187800 -343.73773 -343.73773 -2.0368471 -1.3291292 -2.0539926 -2.7274196 -343.73773 0 1187900 -343.73773 -343.73773 -0.87549675 -0.5281476 0.70594214 -2.8042848 -343.73773 0 1188000 -343.73773 -343.73773 -0.052114449 -0.076308546 -0.11512231 0.035087512 -343.73773 0 1188100 -343.73773 -343.73773 0.051149694 0.04481622 0.0056676652 0.1029652 -343.73773 0 1188200 -343.73773 -343.73773 0.0067824771 0.0071770106 0.0067014471 0.0064689734 -343.73773 0 1188300 -343.73773 -343.73773 1.5192429e-07 1.1849619e-05 -1.2707557e-05 1.3137115e-06 -343.73773 0 1188400 -343.73773 -343.73773 -8.5492039e-08 -1.1559826e-07 -3.9070754e-08 -1.0180711e-07 -343.73773 0 1188500 -343.73773 -343.73773 1.4260543e-09 7.9721768e-09 3.4376071e-09 -7.131621e-09 -343.73773 0 1188517 -343.73773 -343.73773 1.9360544e-09 2.5409931e-09 1.8940978e-09 1.3730724e-09 -343.73773 0 Loop time of 20.6161 on 1 procs for 964 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.732793976 -343.737734162 -343.737734162 Force two-norm initial, final = 1.23769 5.65078e-12 Force max component initial, final = 1.14586 3.12301e-12 Final line search alpha, max atom move = 1 3.12301e-12 Iterations, force evaluations = 964 1928 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.462 | 18.462 | 18.462 | 0.0 | 89.55 Neigh | 0.63915 | 0.63915 | 0.63915 | 0.0 | 3.10 Comm | 0.44624 | 0.44624 | 0.44624 | 0.0 | 2.16 Output | 0.00040102 | 0.00040102 | 0.00040102 | 0.0 | 0.00 Modify | 0.0020859 | 0.0020859 | 0.0020859 | 0.0 | 0.01 Other | | 1.066 | | | 5.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5881 ave 5881 max 5881 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35788 ave 35788 max 35788 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35788 Ave neighs/atom = 308.517 Neighbor list builds = 108 Dangerous builds = 65 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1188517 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1188517 -343.87692 -343.87692 -234.44154 303.03816 37.892907 -1044.2557 -343.87692 0 1188600 -343.88322 -343.88322 -19.089427 -10.027711 -5.316512 -41.924057 -343.88322 0 1188700 -343.88331 -343.88331 -8.317479 -8.5033767 9.1919499 -25.64101 -343.88331 0 1188800 -343.88332 -343.88332 -0.17975627 0.11040171 -0.17290273 -0.47676778 -343.88332 0 1188900 -343.88332 -343.88332 0.20655164 0.1602611 0.079505695 0.37988812 -343.88332 0 1189000 -343.88332 -343.88332 -0.33178944 -0.30351973 -0.0278758 -0.66397279 -343.88332 0 1189100 -343.88332 -343.88332 0.0096727759 -0.008628495 -0.013781442 0.051428264 -343.88332 0 1189101 -343.88332 -343.88332 -0.014970194 -0.022208993 -0.014949105 -0.0077524835 -343.88332 0 Loop time of 12.7489 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 = -343.876917622 -343.883315502 -343.883315502 Force two-norm initial, final = 1.38373 3.61995e-05 Force max component initial, final = 1.28365 2.72866e-05 Final line search alpha, max atom move = 1 2.72866e-05 Iterations, force evaluations = 584 1168 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.229 | 11.229 | 11.229 | 0.0 | 88.08 Neigh | 0.61948 | 0.61948 | 0.61948 | 0.0 | 4.86 Comm | 0.28025 | 0.28025 | 0.28025 | 0.0 | 2.20 Output | 0.00024009 | 0.00024009 | 0.00024009 | 0.0 | 0.00 Modify | 0.021682 | 0.021682 | 0.021682 | 0.0 | 0.17 Other | | 0.5986 | | | 4.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5881 ave 5881 max 5881 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35823 ave 35823 max 35823 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35823 Ave neighs/atom = 308.819 Neighbor list builds = 102 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 : 1189101 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1189101 -344.03636 -344.03636 -262.80929 306.28108 50.5097 -1145.2187 -344.03636 0 1189200 -344.04406 -344.04406 16.938568 16.863409 21.741282 12.211012 -344.04406 0 1189300 -344.04413 -344.04413 0.11992748 1.142917 1.1991614 -1.9822959 -344.04413 0 1189400 -344.04413 -344.04413 -0.32663896 -0.39668106 -0.27978861 -0.30344722 -344.04413 0 1189500 -344.04413 -344.04413 -0.21609931 -0.24489023 -0.032553517 -0.37085418 -344.04413 0 1189600 -344.04413 -344.04413 -0.092959432 -0.12598802 -0.032131315 -0.12075896 -344.04413 0 1189700 -344.04413 -344.04413 -0.0047223378 -0.039121048 0.020652272 0.004301763 -344.04413 0 1189800 -344.04413 -344.04413 0.016395502 0.0095116895 0.016828629 0.022846187 -344.04413 0 1189900 -344.04413 -344.04413 -0.000594753 -0.00091060183 -0.00040127336 -0.00047238382 -344.04413 0 1190000 -344.04413 -344.04413 -2.5946278e-07 1.4989495e-07 -1.3670121e-07 -7.9158207e-07 -344.04413 0 1190100 -344.04413 -344.04413 -1.0680213e-08 6.1267097e-08 -6.6519803e-08 -2.6787933e-08 -344.04413 0 1190130 -344.04413 -344.04413 -4.7207599e-09 -3.8599417e-09 -5.1373186e-09 -5.1650193e-09 -344.04413 0 Loop time of 21.815 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 = -344.036363406 -344.044127588 -344.044127588 Force two-norm initial, final = 1.50896 1.43589e-11 Force max component initial, final = 1.4073 6.34792e-12 Final line search alpha, max atom move = 1 6.34792e-12 Iterations, force evaluations = 1029 2058 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.672 | 19.672 | 19.672 | 0.0 | 90.17 Neigh | 0.65887 | 0.65887 | 0.65887 | 0.0 | 3.02 Comm | 0.4 | 0.4 | 0.4 | 0.0 | 1.83 Output | 0.00042677 | 0.00042677 | 0.00042677 | 0.0 | 0.00 Modify | 0.0021422 | 0.0021422 | 0.0021422 | 0.0 | 0.01 Other | | 1.082 | | | 4.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5881 ave 5881 max 5881 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35823 ave 35823 max 35823 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35823 Ave neighs/atom = 308.819 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 : 1190130 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1190130 -344.20568 -344.20568 -278.74619 280.12011 73.981191 -1190.3399 -344.20568 0 1190200 -344.21394 -344.21394 -87.518801 -136.02661 -84.981325 -41.548473 -344.21394 0 1190300 -344.21428 -344.21428 -39.049457 -69.775567 -19.555259 -27.817544 -344.21428 0 1190400 -344.21429 -344.21429 -7.4546234 -6.7864482 -7.8581298 -7.7192923 -344.21429 0 1190500 -344.21429 -344.21429 -3.114527 -2.1381334 -4.1901238 -3.0153237 -344.21429 0 1190600 -344.21429 -344.21429 0.032883171 -0.22814435 -0.17191554 0.4987094 -344.21429 0 1190700 -344.21429 -344.21429 0.082822653 0.0076286076 0.061495182 0.17934417 -344.21429 0 1190800 -344.21429 -344.21429 0.013371499 0.0045455474 -0.019650966 0.055219917 -344.21429 0 1190900 -344.21429 -344.21429 -0.001000718 -0.0099013368 -0.014410671 0.021309854 -344.21429 0 1191000 -344.21429 -344.21429 1.4815869e-06 9.9765052e-07 4.0575659e-07 3.0413535e-06 -344.21429 0 1191020 -344.21429 -344.21429 -8.671409e-05 -8.5815353e-05 -9.5466685e-05 -7.8860231e-05 -344.21429 0 Loop time of 19.6926 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 = -344.205676163 -344.21429171 -344.21429171 Force two-norm initial, final = 1.55933 1.85676e-07 Force max component initial, final = 1.46224 1.17239e-07 Final line search alpha, max atom move = 1 1.17239e-07 Iterations, force evaluations = 890 1780 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.014 | 17.014 | 17.014 | 0.0 | 86.40 Neigh | 1.2929 | 1.2929 | 1.2929 | 0.0 | 6.57 Comm | 0.38313 | 0.38313 | 0.38313 | 0.0 | 1.95 Output | 0.00036502 | 0.00036502 | 0.00036502 | 0.0 | 0.00 Modify | 0.018117 | 0.018117 | 0.018117 | 0.0 | 0.09 Other | | 0.984 | | | 5.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5873 ave 5873 max 5873 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35819 ave 35819 max 35819 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35819 Ave neighs/atom = 308.784 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 : 1191020 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1191020 -344.37747 -344.37747 -276.12874 243.03282 109.54743 -1180.9665 -344.37747 0 1191100 -344.38605 -344.38605 -24.252843 -3.9398177 -34.437134 -34.381576 -344.38605 0 1191200 -344.38619 -344.38619 2.5657599 0.23025969 0.38185876 7.0851611 -344.38619 0 1191300 -344.38619 -344.38619 -1.2639996 -1.9867241 1.626432 -3.4317067 -344.38619 0 1191400 -344.38619 -344.38619 1.081235 1.0230616 1.0218075 1.198836 -344.38619 0 1191500 -344.38619 -344.38619 0.00095924016 0.0084265037 0.00081751366 -0.0063662969 -344.38619 0 1191600 -344.38619 -344.38619 -0.0068476632 -0.006754536 -0.012775065 -0.0010133884 -344.38619 0 1191700 -344.38619 -344.38619 9.3114592e-06 6.9140295e-06 -7.6980988e-07 2.1790158e-05 -344.38619 0 1191709 -344.38619 -344.38619 5.7953827e-05 6.2956525e-05 3.5446694e-05 7.5458261e-05 -344.38619 0 Loop time of 15.264 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 = -344.377472857 -344.386194182 -344.386194182 Force two-norm initial, final = 1.54217 1.28673e-07 Force max component initial, final = 1.45021 9.26789e-08 Final line search alpha, max atom move = 1 9.26789e-08 Iterations, force evaluations = 689 1378 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.036 | 13.036 | 13.036 | 0.0 | 85.41 Neigh | 1.0587 | 1.0587 | 1.0587 | 0.0 | 6.94 Comm | 0.36006 | 0.36006 | 0.36006 | 0.0 | 2.36 Output | 0.00030684 | 0.00030684 | 0.00030684 | 0.0 | 0.00 Modify | 0.001492 | 0.001492 | 0.001492 | 0.0 | 0.01 Other | | 0.807 | | | 5.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5881 ave 5881 max 5881 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35846 ave 35846 max 35846 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35846 Ave neighs/atom = 309.017 Neighbor list builds = 152 Dangerous builds = 93 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1191709 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1191709 -344.5425 -344.5425 -263.56839 170.9881 152.24898 -1113.9422 -344.5425 0 1191800 -344.55033 -344.55033 -52.81296 -65.776069 -76.32822 -16.334592 -344.55033 0 1191900 -344.55043 -344.55043 2.0067528 1.5610522 -0.070957265 4.5301634 -344.55043 0 1192000 -344.55043 -344.55043 0.1622948 0.26325602 0.906157 -0.68252862 -344.55043 0 1192100 -344.55043 -344.55043 0.57813234 0.48084785 0.4198025 0.83374668 -344.55043 0 1192200 -344.55043 -344.55043 -0.014522 0.056081456 -0.059067115 -0.040580342 -344.55043 0 1192300 -344.55043 -344.55043 0.041868613 0.047681498 0.061880907 0.016043434 -344.55043 0 1192400 -344.55043 -344.55043 0.00038654515 0.00023759255 0.00054914367 0.00037289924 -344.55043 0 1192500 -344.55043 -344.55043 1.6945191e-09 2.7330013e-09 -2.1906755e-10 2.5696235e-09 -344.55043 0 1192600 -344.55043 -344.55043 4.7032657e-09 2.8934808e-08 -1.4809367e-08 -1.5643492e-11 -344.55043 0 1192608 -344.55043 -344.55043 -1.1060455e-09 2.2211102e-09 -2.0378724e-09 -3.5013741e-09 -344.55043 0 Loop time of 19.5045 on 1 procs for 899 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -344.542500768 -344.550431634 -344.550431634 Force two-norm initial, final = 1.44957 8.25325e-12 Force max component initial, final = 1.36744 4.29902e-12 Final line search alpha, max atom move = 1 4.29902e-12 Iterations, force evaluations = 899 1798 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.171 | 17.171 | 17.171 | 0.0 | 88.04 Neigh | 0.91309 | 0.91309 | 0.91309 | 0.0 | 4.68 Comm | 0.40801 | 0.40801 | 0.40801 | 0.0 | 2.09 Output | 0.00032282 | 0.00032282 | 0.00032282 | 0.0 | 0.00 Modify | 0.02224 | 0.02224 | 0.02224 | 0.0 | 0.11 Other | | 0.9896 | | | 5.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5880 ave 5880 max 5880 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35882 ave 35882 max 35882 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35882 Ave neighs/atom = 309.328 Neighbor list builds = 134 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 : 1192608 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1192608 -344.69008 -344.69008 -237.45551 78.481478 187.39956 -978.24755 -344.69008 0 1192700 -344.69619 -344.69619 4.6417176 17.891412 20.932152 -24.898411 -344.69619 0 1192800 -344.69635 -344.69635 -6.3597207 -7.3804818 -5.3653713 -6.333309 -344.69635 0 1192900 -344.69635 -344.69635 3.1763202 1.5781733 3.5732396 4.3775476 -344.69635 0 1193000 -344.69635 -344.69635 0.14400323 0.24062514 0.37860656 -0.187222 -344.69635 0 1193100 -344.69635 -344.69635 0.0016432149 0.069704108 -0.18141264 0.11663817 -344.69635 0 1193200 -344.69635 -344.69635 0.0013298609 0.00014494346 0.0019094301 0.0019352092 -344.69635 0 1193300 -344.69635 -344.69635 0.00010738976 8.8358091e-05 9.4935767e-05 0.00013887543 -344.69635 0 1193400 -344.69635 -344.69635 -4.298856e-08 -1.4235399e-07 -1.5445517e-07 1.6784348e-07 -344.69635 0 1193431 -344.69635 -344.69635 -4.546293e-08 -1.8331998e-08 -4.4790344e-08 -7.3266447e-08 -344.69635 0 Loop time of 17.7348 on 1 procs for 823 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -344.690075021 -344.696350474 -344.696350474 Force two-norm initial, final = 1.27426 1.09648e-10 Force max component initial, final = 1.20049 8.99283e-11 Final line search alpha, max atom move = 1 8.99283e-11 Iterations, force evaluations = 823 1646 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.545 | 15.545 | 15.545 | 0.0 | 87.65 Neigh | 0.75795 | 0.75795 | 0.75795 | 0.0 | 4.27 Comm | 0.34435 | 0.34435 | 0.34435 | 0.0 | 1.94 Output | 0.00030327 | 0.00030327 | 0.00030327 | 0.0 | 0.00 Modify | 0.022218 | 0.022218 | 0.022218 | 0.0 | 0.13 Other | | 1.065 | | | 6.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5879 ave 5879 max 5879 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35902 ave 35902 max 35902 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35902 Ave neighs/atom = 309.5 Neighbor list builds = 110 Dangerous builds = 65 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1193431 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1193431 -344.80934 -344.80934 -185.11093 -20.226446 239.13375 -774.24009 -344.80934 0 1193500 -344.81328 -344.81328 -4.5495968 8.5491459 -23.305421 1.1074848 -344.81328 0 1193600 -344.81336 -344.81336 -0.13567339 1.0026618 -3.3472618 1.9375798 -344.81336 0 1193700 -344.81336 -344.81336 0.81330559 3.1091651 0.54901978 -1.2182681 -344.81336 0 1193800 -344.81336 -344.81336 -1.4031782 -0.56819731 -2.6985266 -0.94281076 -344.81336 0 1193900 -344.81336 -344.81336 -0.0066311429 0.0067790863 -0.063140972 0.036468457 -344.81336 0 1193939 -344.81336 -344.81336 -0.00010408832 0.00015743995 0.00013575404 -0.00060545894 -344.81336 0 Loop time of 11.0154 on 1 procs for 508 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -344.80933783 -344.813359495 -344.813359495 Force two-norm initial, final = 1.03281 2.07185e-06 Force max component initial, final = 0.949873 7.42929e-07 Final line search alpha, max atom move = 1 7.42929e-07 Iterations, force evaluations = 508 1016 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.875 | 9.875 | 9.875 | 0.0 | 89.65 Neigh | 0.51246 | 0.51246 | 0.51246 | 0.0 | 4.65 Comm | 0.13507 | 0.13507 | 0.13507 | 0.0 | 1.23 Output | 0.0002141 | 0.0002141 | 0.0002141 | 0.0 | 0.00 Modify | 0.021396 | 0.021396 | 0.021396 | 0.0 | 0.19 Other | | 0.4712 | | | 4.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5878 ave 5878 max 5878 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35914 ave 35914 max 35914 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35914 Ave neighs/atom = 309.603 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 : 1193939 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1193939 -344.8911 -344.8911 -128.31185 -138.6774 287.00142 -533.25958 -344.8911 0 1194000 -344.89298 -344.89298 6.9932734 -0.9972694 4.8420066 17.135083 -344.89298 0 1194100 -344.89303 -344.89303 1.3518148 -1.9056642 -0.54384924 6.5049578 -344.89303 0 1194200 -344.89303 -344.89303 5.0496053 2.6416777 3.3442555 9.1628827 -344.89303 0 1194300 -344.89303 -344.89303 -0.92466135 -0.45679793 -1.8243949 -0.49279119 -344.89303 0 1194400 -344.89304 -344.89304 -0.2647941 -0.12858152 1.0752814 -1.7410822 -344.89304 0 1194500 -344.89304 -344.89304 -0.016431257 -0.018727596 -0.021473431 -0.0090927433 -344.89304 0 1194600 -344.89304 -344.89304 0.00011589296 0.00011268469 0.00013148942 0.00010350478 -344.89304 0 1194700 -344.89304 -344.89304 8.603282e-08 1.4936885e-06 -1.2540472e-06 1.8457112e-08 -344.89304 0 1194800 -344.89304 -344.89304 -8.3883536e-10 -9.1520839e-09 -5.0880804e-09 1.1723658e-08 -344.89304 0 1194814 -344.89304 -344.89304 -4.6347297e-09 -6.5410961e-09 -3.9935861e-09 -3.3695069e-09 -344.89304 0 Loop time of 19.0264 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 = -344.891097016 -344.893035269 -344.893035269 Force two-norm initial, final = 0.785859 1.23988e-11 Force max component initial, final = 0.654095 8.02272e-12 Final line search alpha, max atom move = 1 8.02272e-12 Iterations, force evaluations = 875 1750 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.643 | 16.643 | 16.643 | 0.0 | 87.47 Neigh | 1.0098 | 1.0098 | 1.0098 | 0.0 | 5.31 Comm | 0.44447 | 0.44447 | 0.44447 | 0.0 | 2.34 Output | 0.00034785 | 0.00034785 | 0.00034785 | 0.0 | 0.00 Modify | 0.0018513 | 0.0018513 | 0.0018513 | 0.0 | 0.01 Other | | 0.9274 | | | 4.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5886 ave 5886 max 5886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35970 ave 35970 max 35970 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35970 Ave neighs/atom = 310.086 Neighbor list builds = 146 Dangerous builds = 83 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1194814 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1194814 -344.93074 -344.93074 -62.387338 -266.24264 329.43079 -250.35017 -344.93074 0 1194900 -344.93126 -344.93126 21.546965 23.561942 18.833338 22.245615 -344.93126 0 1195000 -344.93127 -344.93127 -0.24563739 0.12129591 -0.67307818 -0.18512991 -344.93127 0 1195100 -344.93127 -344.93127 -0.17587484 -0.22870262 -0.14394068 -0.15498122 -344.93127 0 1195200 -344.93127 -344.93127 0.011638203 0.014038989 0.013540734 0.0073348876 -344.93127 0 1195300 -344.93127 -344.93127 0.0063046689 0.0087690586 0.0082889299 0.0018560183 -344.93127 0 1195330 -344.93127 -344.93127 0.0065341887 0.0068630368 -0.001998915 0.014738444 -344.93127 0 Loop time of 11.173 on 1 procs for 516 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -344.930740397 -344.931273054 -344.931273054 Force two-norm initial, final = 0.610955 2.14647e-05 Force max component initial, final = 0.404025 1.80767e-05 Final line search alpha, max atom move = 1 1.80767e-05 Iterations, force evaluations = 516 1032 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.041 | 10.041 | 10.041 | 0.0 | 89.87 Neigh | 0.46977 | 0.46977 | 0.46977 | 0.0 | 4.20 Comm | 0.18001 | 0.18001 | 0.18001 | 0.0 | 1.61 Output | 0.00019503 | 0.00019503 | 0.00019503 | 0.0 | 0.00 Modify | 0.0010643 | 0.0010643 | 0.0010643 | 0.0 | 0.01 Other | | 0.4811 | | | 4.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5886 ave 5886 max 5886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 36014 ave 36014 max 36014 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 36014 Ave neighs/atom = 310.466 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 : 1195330 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1195330 -344.92949 -344.92949 -2.1676534 -372.37268 354.80451 11.06521 -344.92949 0 1195400 -344.92964 -344.92964 -2.7930954 2.2590277 -5.7304904 -4.9078233 -344.92964 0 1195500 -344.92964 -344.92964 1.2298413 2.7703438 1.1889333 -0.26975304 -344.92964 0 1195600 -344.92964 -344.92964 -0.15511736 -0.086993382 -0.11884038 -0.25951833 -344.92964 0 1195700 -344.92964 -344.92964 -0.077964466 -0.033461684 -0.16548555 -0.03494616 -344.92964 0 1195800 -344.92964 -344.92964 -0.0086754891 -0.010471395 -0.0073939047 -0.0081611674 -344.92964 0 1195867 -344.92964 -344.92964 4.8858288e-06 1.2848266e-05 1.2480911e-05 -1.0671692e-05 -344.92964 0 Loop time of 11.1311 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 = -344.929486578 -344.92964284 -344.92964284 Force two-norm initial, final = 0.631481 1.17809e-07 Force max component initial, final = 0.456661 2.39896e-08 Final line search alpha, max atom move = 1 2.39896e-08 Iterations, force evaluations = 537 1074 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.319 | 10.319 | 10.319 | 0.0 | 92.70 Neigh | 0.097827 | 0.097827 | 0.097827 | 0.0 | 0.88 Comm | 0.16409 | 0.16409 | 0.16409 | 0.0 | 1.47 Output | 0.00023389 | 0.00023389 | 0.00023389 | 0.0 | 0.00 Modify | 0.017483 | 0.017483 | 0.017483 | 0.0 | 0.16 Other | | 0.5327 | | | 4.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5895 ave 5895 max 5895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 36026 ave 36026 max 36026 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 36026 Ave neighs/atom = 310.569 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 : 1195867 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1195867 -344.89419 -344.89419 52.750046 -447.97156 367.68886 238.53284 -344.89419 0 1195900 -344.89471 -344.89471 1.6311024 -0.10025479 2.4686517 2.5249103 -344.89471 0 1196000 -344.89473 -344.89473 0.53999208 3.0041749 -1.4158116 0.031612994 -344.89473 0 1196100 -344.89473 -344.89473 -1.2587887 -1.2885818 -1.2103418 -1.2774425 -344.89473 0 1196200 -344.89473 -344.89473 -0.023522493 -0.0033245667 -0.026459543 -0.040783369 -344.89473 0 1196300 -344.89473 -344.89473 5.0654701e-08 -0.0001139746 -8.8929188e-05 0.00020305575 -344.89473 0 1196400 -344.89473 -344.89473 2.636416e-05 3.018901e-05 1.2629387e-05 3.6274083e-05 -344.89473 0 1196401 -344.89473 -344.89473 -1.5760656e-06 -3.5544611e-06 -5.4579779e-06 4.284242e-06 -344.89473 0 Loop time of 11.2897 on 1 procs for 534 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -344.894190415 -344.894733648 -344.894733648 Force two-norm initial, final = 0.773745 1.13483e-08 Force max component initial, final = 0.549371 6.69195e-09 Final line search alpha, max atom move = 1 6.69195e-09 Iterations, force evaluations = 534 1068 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.31 | 10.31 | 10.31 | 0.0 | 91.32 Neigh | 0.15747 | 0.15747 | 0.15747 | 0.0 | 1.39 Comm | 0.19035 | 0.19035 | 0.19035 | 0.0 | 1.69 Output | 0.00022888 | 0.00022888 | 0.00022888 | 0.0 | 0.00 Modify | 0.0011344 | 0.0011344 | 0.0011344 | 0.0 | 0.01 Other | | 0.631 | | | 5.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5886 ave 5886 max 5886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 36010 ave 36010 max 36010 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 36010 Ave neighs/atom = 310.431 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 : 1196401 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1196401 -344.83486 -344.83486 93.122131 -478.7374 358.78107 399.32272 -344.83486 0 1196500 -344.83605 -344.83605 3.2635166 -2.5337471 -3.0085775 15.332874 -344.83605 0 1196600 -344.83606 -344.83606 -0.16517589 0.99453541 0.81270166 -2.3027647 -344.83606 0 1196700 -344.83606 -344.83606 -0.46480401 -0.24751735 -0.40262165 -0.74427303 -344.83606 0 1196800 -344.83606 -344.83606 -0.04142586 -0.17262721 -0.023002218 0.071351851 -344.83606 0 1196900 -344.83606 -344.83606 0.026907819 0.024682448 0.028793924 0.027247085 -344.83606 0 1197000 -344.83606 -344.83606 -4.9658855e-06 -4.4510313e-05 -7.0488753e-05 0.00010010141 -344.83606 0 1197100 -344.83606 -344.83606 -4.2541663e-05 -7.2214541e-05 -7.9216167e-05 2.3805718e-05 -344.83606 0 1197200 -344.83606 -344.83606 -1.7195723e-08 -1.2134237e-08 -1.3326969e-08 -2.6125963e-08 -344.83606 0 1197215 -344.83606 -344.83606 -3.4617302e-08 -4.6202603e-08 -1.9242677e-08 -3.8406625e-08 -344.83606 0 Loop time of 17.2871 on 1 procs for 814 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -344.834863568 -344.836057834 -344.836057834 Force two-norm initial, final = 0.894308 8.31692e-11 Force max component initial, final = 0.587132 5.66886e-11 Final line search alpha, max atom move = 1 5.66886e-11 Iterations, force evaluations = 814 1628 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.227 | 15.227 | 15.227 | 0.0 | 88.08 Neigh | 0.56902 | 0.56902 | 0.56902 | 0.0 | 3.29 Comm | 0.36531 | 0.36531 | 0.36531 | 0.0 | 2.11 Output | 0.00029612 | 0.00029612 | 0.00029612 | 0.0 | 0.00 Modify | 0.02214 | 0.02214 | 0.02214 | 0.0 | 0.13 Other | | 1.103 | | | 6.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5886 ave 5886 max 5886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35986 ave 35986 max 35986 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35986 Ave neighs/atom = 310.224 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 : 1197215 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1197215 -344.76255 -344.76255 120.542 -471.69245 336.76711 496.55132 -344.76255 0 1197300 -344.76422 -344.76422 -1.0543383 -1.1129041 -0.14854567 -1.9015653 -344.76422 0 1197400 -344.76424 -344.76424 0.76828409 0.3824033 0.64135276 1.2810962 -344.76424 0 1197500 -344.76424 -344.76424 -0.78997445 -0.90559018 -0.59778512 -0.86654805 -344.76424 0 1197600 -344.76424 -344.76424 0.0069799911 0.013766265 0.035809882 -0.028636174 -344.76424 0 1197700 -344.76424 -344.76424 0.015213965 0.026461281 0.031415563 -0.012234949 -344.76424 0 1197800 -344.76424 -344.76424 0.012367155 0.021518518 0.024351792 -0.0087688433 -344.76424 0 1197900 -344.76424 -344.76424 0.0013038921 0.0066185976 -0.0012230427 -0.0014838787 -344.76424 0 1197914 -344.76424 -344.76424 0.00023486008 -0.00026009275 -8.0404583e-05 0.0010450776 -344.76424 0 Loop time of 14.9001 on 1 procs for 699 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -344.76254599 -344.764239169 -344.764239169 Force two-norm initial, final = 0.953304 2.0875e-06 Force max component initial, final = 0.609037 1.28169e-06 Final line search alpha, max atom move = 1 1.28169e-06 Iterations, force evaluations = 699 1398 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.634 | 13.634 | 13.634 | 0.0 | 91.50 Neigh | 0.38419 | 0.38419 | 0.38419 | 0.0 | 2.58 Comm | 0.16146 | 0.16146 | 0.16146 | 0.0 | 1.08 Output | 0.00028205 | 0.00028205 | 0.00028205 | 0.0 | 0.00 Modify | 0.021905 | 0.021905 | 0.021905 | 0.0 | 0.15 Other | | 0.6985 | | | 4.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5878 ave 5878 max 5878 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35946 ave 35946 max 35946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35946 Ave neighs/atom = 309.879 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 : 1197914 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1197914 -344.68725 -344.68725 138.0355 -429.5842 303.93662 539.75406 -344.68725 0 1198000 -344.68905 -344.68905 17.429883 14.965326 -1.8055912 39.129913 -344.68905 0 1198100 -344.68909 -344.68909 0.74890756 1.3746802 0.42685294 0.44518951 -344.68909 0 1198200 -344.68909 -344.68909 1.3218401 1.9185865 1.8529683 0.19396549 -344.68909 0 1198300 -344.68909 -344.68909 0.015581577 0.5386606 -0.35647268 -0.13544318 -344.68909 0 1198400 -344.68909 -344.68909 0.08553699 0.087439233 0.087432895 0.081738841 -344.68909 0 1198500 -344.68909 -344.68909 -0.025673155 -0.026094326 -0.031102953 -0.019822185 -344.68909 0 1198600 -344.68909 -344.68909 0.0026812272 0.0024734748 0.0090684424 -0.0034982356 -344.68909 0 1198700 -344.68909 -344.68909 -0.00012332429 -0.00055686898 0.0019441875 -0.0017572914 -344.68909 0 1198800 -344.68909 -344.68909 -2.7269821e-09 9.3243962e-08 -8.125752e-08 -2.0167388e-08 -344.68909 0 1198900 -344.68909 -344.68909 -5.8608638e-10 -1.6169625e-09 -1.118413e-09 9.7711633e-10 -344.68909 0 1198910 -344.68909 -344.68909 -1.3339951e-09 -1.4119738e-09 1.0196292e-09 -3.6096409e-09 -344.68909 0 Loop time of 21.7989 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 = -344.687248236 -344.689093409 -344.689093409 Force two-norm initial, final = 0.943972 1.27312e-11 Force max component initial, final = 0.662108 4.42745e-12 Final line search alpha, max atom move = 1 4.42745e-12 Iterations, force evaluations = 996 1992 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.167 | 19.167 | 19.167 | 0.0 | 87.93 Neigh | 1.1218 | 1.1218 | 1.1218 | 0.0 | 5.15 Comm | 0.53997 | 0.53997 | 0.53997 | 0.0 | 2.48 Output | 0.00039148 | 0.00039148 | 0.00039148 | 0.0 | 0.00 Modify | 0.0021102 | 0.0021102 | 0.0021102 | 0.0 | 0.01 Other | | 0.9678 | | | 4.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5887 ave 5887 max 5887 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35906 ave 35906 max 35906 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35906 Ave neighs/atom = 309.534 Neighbor list builds = 169 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 : 1198910 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1198910 -344.61724 -344.61724 115.54508 -390.7822 247.41556 490.00188 -344.61724 0 1199000 -344.61877 -344.61877 -16.633516 -32.352005 -10.272594 -7.2759504 -344.61877 0 1199100 -344.61881 -344.61881 2.407785 1.3778983 2.8592646 2.986192 -344.61881 0 1199200 -344.61881 -344.61881 -0.37493303 -0.17405538 -0.23175156 -0.71899216 -344.61881 0 1199300 -344.61881 -344.61881 0.33060603 -0.092033818 0.018836295 1.0650156 -344.61881 0 1199400 -344.61881 -344.61881 0.13466858 0.18255653 0.17129372 0.050155507 -344.61881 0 1199500 -344.61881 -344.61881 -0.05667238 -0.060553039 -0.099564333 -0.0098997703 -344.61881 0 1199600 -344.61881 -344.61881 1.3650693e-05 1.4332698e-05 1.3926811e-05 1.2692572e-05 -344.61881 0 1199700 -344.61881 -344.61881 4.6981434e-09 -1.144048e-08 2.0212057e-08 5.3228527e-09 -344.61881 0 1199716 -344.61881 -344.61881 5.8553332e-09 4.5417828e-09 3.644102e-09 9.3801147e-09 -344.61881 0 Loop time of 17.5779 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 = -344.617240881 -344.618808449 -344.618808449 Force two-norm initial, final = 0.845234 4.02231e-11 Force max component initial, final = 0.601164 1.15063e-11 Final line search alpha, max atom move = 1 1.15063e-11 Iterations, force evaluations = 806 1612 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.418 | 15.418 | 15.418 | 0.0 | 87.71 Neigh | 0.89374 | 0.89374 | 0.89374 | 0.0 | 5.08 Comm | 0.31677 | 0.31677 | 0.31677 | 0.0 | 1.80 Output | 0.00029635 | 0.00029635 | 0.00029635 | 0.0 | 0.00 Modify | 0.0017304 | 0.0017304 | 0.0017304 | 0.0 | 0.01 Other | | 0.9474 | | | 5.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5889 ave 5889 max 5889 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35886 ave 35886 max 35886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35886 Ave neighs/atom = 309.362 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 : 1199716 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1199716 -344.55874 -344.55874 109.39554 -297.65754 207.68239 418.16178 -344.55874 0 1199800 -344.55983 -344.55983 -0.75394545 4.4787606 0.56034949 -7.3009465 -344.55983 0 1199900 -344.55984 -344.55984 -0.15729504 0.5681606 -1.5826538 0.54260805 -344.55984 0 1200000 -344.55985 -344.55985 -0.15056721 -0.12606398 -0.12348243 -0.20215522 -344.55985 0 1200100 -344.55985 -344.55985 0.072100453 0.11494894 0.1027056 -0.0013531822 -344.55985 0 1200200 -344.55985 -344.55985 0.14952545 0.35683361 0.31886038 -0.22711766 -344.55985 0 1200300 -344.55985 -344.55985 0.072317926 0.047390554 -0.00021261183 0.16977583 -344.55985 0 1200349 -344.55985 -344.55985 -0.063702194 -0.067072457 -0.11387799 -0.010156133 -344.55985 0 Loop time of 13.9001 on 1 procs for 633 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -344.558744373 -344.559845597 -344.559845597 Force two-norm initial, final = 0.695484 0.000164116 Force max component initial, final = 0.513063 0.000139722 Final line search alpha, max atom move = 1 0.000139722 Iterations, force evaluations = 633 1266 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.005 | 12.005 | 12.005 | 0.0 | 86.37 Neigh | 0.79217 | 0.79217 | 0.79217 | 0.0 | 5.70 Comm | 0.28393 | 0.28393 | 0.28393 | 0.0 | 2.04 Output | 0.00022388 | 0.00022388 | 0.00022388 | 0.0 | 0.00 Modify | 0.0013373 | 0.0013373 | 0.0013373 | 0.0 | 0.01 Other | | 0.8172 | | | 5.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5889 ave 5889 max 5889 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35874 ave 35874 max 35874 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35874 Ave neighs/atom = 309.259 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 : 1200349 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1200349 -344.51599 -344.51599 76.170374 -218.18379 139.62786 307.06705 -344.51599 0 1200400 -344.51655 -344.51655 -20.664219 6.6279444 -58.180623 -10.439979 -344.51655 0 1200500 -344.51659 -344.51659 -3.1861651 -9.9652121 -3.5824707 3.9891875 -344.51659 0 1200600 -344.51659 -344.51659 -0.5024845 -1.3280353 -0.83662034 0.65720216 -344.51659 0 1200700 -344.51659 -344.51659 -0.082437706 -0.045670345 -0.14746903 -0.054173744 -344.51659 0 1200800 -344.51659 -344.51659 0.0071446545 0.065505679 0.0071481731 -0.051219889 -344.51659 0 1200900 -344.51659 -344.51659 -0.014507013 -0.035019935 -0.061260231 0.052759128 -344.51659 0 1200909 -344.51659 -344.51659 0.0034065795 -0.016880394 0.04636936 -0.019269227 -344.51659 0 Loop time of 12.3288 on 1 procs for 560 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -344.515993 -344.51658626 -344.51658626 Force two-norm initial, final = 0.504891 7.03208e-05 Force max component initial, final = 0.376798 5.68996e-05 Final line search alpha, max atom move = 1 5.68996e-05 Iterations, force evaluations = 560 1120 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.74 | 10.74 | 10.74 | 0.0 | 87.11 Neigh | 0.72984 | 0.72984 | 0.72984 | 0.0 | 5.92 Comm | 0.18062 | 0.18062 | 0.18062 | 0.0 | 1.46 Output | 0.00023007 | 0.00023007 | 0.00023007 | 0.0 | 0.00 Modify | 0.0011752 | 0.0011752 | 0.0011752 | 0.0 | 0.01 Other | | 0.6772 | | | 5.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5889 ave 5889 max 5889 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35870 ave 35870 max 35870 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35870 Ave neighs/atom = 309.224 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 : 1200909 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1200909 -344.49172 -344.49172 35.86678 -128.72594 72.212364 164.11392 -344.49172 0 1201000 -344.49191 -344.49191 -2.611303 -5.0247059 -1.7690227 -1.0401803 -344.49191 0 1201100 -344.49192 -344.49192 0.45858838 0.60057632 0.5114279 0.26376091 -344.49192 0 1201200 -344.49192 -344.49192 -0.17031851 -0.067283421 -0.13049907 -0.31317303 -344.49192 0 1201267 -344.49192 -344.49192 0.026813479 0.023944857 0.02671741 0.02977817 -344.49192 0 Loop time of 7.60885 on 1 procs for 358 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -344.49172215 -344.491915563 -344.491915563 Force two-norm initial, final = 0.277974 7.75583e-05 Force max component initial, final = 0.201399 3.65423e-05 Final line search alpha, max atom move = 1 3.65423e-05 Iterations, force evaluations = 358 716 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.9509 | 6.9509 | 6.9509 | 0.0 | 91.35 Neigh | 0.22673 | 0.22673 | 0.22673 | 0.0 | 2.98 Comm | 0.10606 | 0.10606 | 0.10606 | 0.0 | 1.39 Output | 0.00012922 | 0.00012922 | 0.00012922 | 0.0 | 0.00 Modify | 0.00079036 | 0.00079036 | 0.00079036 | 0.0 | 0.01 Other | | 0.3243 | | | 4.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5889 ave 5889 max 5889 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35854 ave 35854 max 35854 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35854 Ave neighs/atom = 309.086 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 : 1201267 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1201267 -344.48733 -344.48733 1.6349899 -26.588774 12.279402 19.214343 -344.48733 0 1201300 -344.48735 -344.48735 -1.2045506 1.0781138 -0.56186888 -4.1298968 -344.48735 0 1201400 -344.48735 -344.48735 0.62014447 0.58582698 0.83109382 0.44351262 -344.48735 0 1201500 -344.48735 -344.48735 -0.63352401 -0.70509577 0.090287634 -1.2857639 -344.48735 0 1201600 -344.48735 -344.48735 0.030818389 -0.091392752 0.044457117 0.1393908 -344.48735 0 1201700 -344.48735 -344.48735 0.0028903735 -0.039480411 0.066546834 -0.018395303 -344.48735 0 1201800 -344.48735 -344.48735 -9.3611109e-05 -0.013012553 -0.0011920386 0.013923759 -344.48735 0 1201900 -344.48735 -344.48735 -0.00011781798 0.00010361839 -0.00036521958 -9.1852733e-05 -344.48735 0 1202000 -344.48735 -344.48735 3.9036658e-05 4.2057907e-05 1.467067e-05 6.0381397e-05 -344.48735 0 1202100 -344.48735 -344.48735 -1.0059218e-08 -4.6832771e-09 -1.2236866e-08 -1.325751e-08 -344.48735 0 1202186 -344.48735 -344.48735 -1.7195432e-09 -1.9853523e-09 -2.6613331e-09 -5.1194431e-10 -344.48735 0 Loop time of 19.0757 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 = -344.487332019 -344.487349897 -344.487349897 Force two-norm initial, final = 0.0468183 4.51446e-12 Force max component initial, final = 0.0326309 3.26609e-12 Final line search alpha, max atom move = 1 3.26609e-12 Iterations, force evaluations = 919 1838 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.501 | 17.501 | 17.501 | 0.0 | 91.74 Neigh | 0.11187 | 0.11187 | 0.11187 | 0.0 | 0.59 Comm | 0.3471 | 0.3471 | 0.3471 | 0.0 | 1.82 Output | 0.00036669 | 0.00036669 | 0.00036669 | 0.0 | 0.00 Modify | 0.0019567 | 0.0019567 | 0.0019567 | 0.0 | 0.01 Other | | 1.114 | | | 5.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5881 ave 5881 max 5881 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35838 ave 35838 max 35838 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35838 Ave neighs/atom = 308.948 Neighbor list builds = 12 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1202186 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1202186 -344.503 -344.503 -32.561765 71.713233 -47.401158 -121.99737 -344.503 0 1202200 -344.50307 -344.50307 -14.0441 -42.6825 20.466852 -19.916654 -344.50307 0 1202300 -344.50309 -344.50309 -7.2678574 -8.4549707 -12.600965 -0.74763668 -344.50309 0 1202400 -344.50309 -344.50309 -0.83644782 -0.42900135 -0.38551315 -1.694829 -344.50309 0 1202500 -344.50309 -344.50309 -0.016871213 0.075240685 -0.0043374124 -0.12151691 -344.50309 0 1202600 -344.50309 -344.50309 -0.0017810729 -0.0061404531 -0.0033270204 0.0041242547 -344.50309 0 1202689 -344.50309 -344.50309 0.0015629202 0.0023672508 0.0022802389 4.1270769e-05 -344.50309 0 Loop time of 10.7887 on 1 procs for 503 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -344.502998605 -344.503090353 -344.503090353 Force two-norm initial, final = 0.187736 4.04972e-06 Force max component initial, final = 0.149721 2.90496e-06 Final line search alpha, max atom move = 1 2.90496e-06 Iterations, force evaluations = 503 1006 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.6557 | 9.6557 | 9.6557 | 0.0 | 89.50 Neigh | 0.34613 | 0.34613 | 0.34613 | 0.0 | 3.21 Comm | 0.25102 | 0.25102 | 0.25102 | 0.0 | 2.33 Output | 0.00018191 | 0.00018191 | 0.00018191 | 0.0 | 0.00 Modify | 0.0011098 | 0.0011098 | 0.0011098 | 0.0 | 0.01 Other | | 0.5345 | | | 4.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5881 ave 5881 max 5881 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35838 ave 35838 max 35838 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35838 Ave neighs/atom = 308.948 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 : 1202689 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1202689 -344.53799 -344.53799 -56.639182 180.50875 -104.53385 -245.89244 -344.53799 0 1202700 -344.5383 -344.5383 -33.672742 29.922607 -35.587087 -95.353746 -344.5383 0 1202800 -344.53838 -344.53838 5.0288363 -1.6268251 6.915273 9.7980609 -344.53838 0 1202900 -344.53838 -344.53838 -0.30984463 -0.17617162 -0.99788968 0.24452741 -344.53838 0 1203000 -344.53838 -344.53838 -0.19704852 -0.095175921 -0.23958879 -0.25638083 -344.53838 0 1203100 -344.53838 -344.53838 -0.0076462414 -0.0015996571 -0.0125489 -0.0087901674 -344.53838 0 1203200 -344.53838 -344.53838 5.6837993e-05 0.00017940129 -0.00013743628 0.00012854896 -344.53838 0 1203300 -344.53838 -344.53838 3.0160529e-07 4.704033e-06 -2.7430488e-06 -1.0561684e-06 -344.53838 0 1203400 -344.53838 -344.53838 -2.9464392e-07 -4.2676869e-07 -6.0873832e-07 1.5157526e-07 -344.53838 0 1203500 -344.53838 -344.53838 1.1930691e-08 1.6982967e-08 7.9013694e-09 1.0907735e-08 -344.53838 0 1203502 -344.53838 -344.53838 1.4193311e-08 -6.1603823e-08 6.394813e-08 4.0235626e-08 -344.53838 0 Loop time of 17.2433 on 1 procs for 813 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -344.537994995 -344.538381071 -344.538381071 Force two-norm initial, final = 0.405003 1.22053e-10 Force max component initial, final = 0.301759 7.84767e-11 Final line search alpha, max atom move = 1 7.84767e-11 Iterations, force evaluations = 813 1626 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.559 | 15.559 | 15.559 | 0.0 | 90.23 Neigh | 0.36687 | 0.36687 | 0.36687 | 0.0 | 2.13 Comm | 0.40015 | 0.40015 | 0.40015 | 0.0 | 2.32 Output | 0.0003202 | 0.0003202 | 0.0003202 | 0.0 | 0.00 Modify | 0.0017076 | 0.0017076 | 0.0017076 | 0.0 | 0.01 Other | | 0.9148 | | | 5.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5872 ave 5872 max 5872 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35866 ave 35866 max 35866 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35866 Ave neighs/atom = 309.19 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 : 1203502 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1203502 -344.59011 -344.59011 -91.330913 263.87657 -170.16997 -367.69934 -344.59011 0 1203600 -344.59096 -344.59096 8.3323672 -4.8281258 15.395265 14.429963 -344.59096 0 1203700 -344.59096 -344.59096 0.32062775 1.0303285 -1.0151246 0.94667936 -344.59096 0 1203800 -344.59096 -344.59096 -0.86488245 -0.58495988 -0.31017309 -1.6995144 -344.59096 0 1203900 -344.59096 -344.59096 -0.020652813 0.003833184 0.0051571068 -0.070948729 -344.59096 0 1204000 -344.59096 -344.59096 0.016695815 0.029352762 -0.010231587 0.03096627 -344.59096 0 1204100 -344.59096 -344.59096 0.020601709 0.020858289 0.0039641691 0.036982668 -344.59096 0 1204200 -344.59096 -344.59096 0.00028612145 -0.0067608151 0.0049220785 0.0026971009 -344.59096 0 1204207 -344.59096 -344.59096 9.6523595e-06 0.00014967514 -0.00011118271 -9.5353461e-06 -344.59096 0 Loop time of 15.1179 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 = -344.590111688 -344.590962883 -344.590962883 Force two-norm initial, final = 0.60692 3.20464e-06 Force max component initial, final = 0.451211 6.1449e-07 Final line search alpha, max atom move = 1 6.1449e-07 Iterations, force evaluations = 705 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.492 | 13.492 | 13.492 | 0.0 | 89.25 Neigh | 0.51673 | 0.51673 | 0.51673 | 0.0 | 3.42 Comm | 0.27258 | 0.27258 | 0.27258 | 0.0 | 1.80 Output | 0.00026989 | 0.00026989 | 0.00026989 | 0.0 | 0.00 Modify | 0.021866 | 0.021866 | 0.021866 | 0.0 | 0.14 Other | | 0.8143 | | | 5.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5879 ave 5879 max 5879 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35846 ave 35846 max 35846 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35846 Ave neighs/atom = 309.017 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 : 1204207 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1204207 -344.65587 -344.65587 -106.80518 352.04934 -220.38117 -452.08371 -344.65587 0 1204300 -344.65721 -344.65721 -2.4849297 -2.2156563 -13.762023 8.5228905 -344.65721 0 1204400 -344.65722 -344.65722 0.88311962 1.4529623 1.3600515 -0.16365494 -344.65722 0 1204500 -344.65722 -344.65722 0.29974409 0.66695686 -0.57082417 0.80309958 -344.65722 0 1204600 -344.65722 -344.65722 -0.072114578 -0.49356836 0.14392291 0.13330172 -344.65722 0 1204700 -344.65722 -344.65722 0.037278794 0.13497599 -0.10514667 0.082007063 -344.65722 0 1204769 -344.65722 -344.65722 0.034819726 0.048476514 -0.0049061753 0.060888839 -344.65722 0 Loop time of 12.0666 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 = -344.655867792 -344.657223556 -344.657223556 Force two-norm initial, final = 0.769848 9.85493e-05 Force max component initial, final = 0.554707 7.47214e-05 Final line search alpha, max atom move = 1 7.47214e-05 Iterations, force evaluations = 562 1124 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.648 | 10.648 | 10.648 | 0.0 | 88.24 Neigh | 0.51268 | 0.51268 | 0.51268 | 0.0 | 4.25 Comm | 0.2602 | 0.2602 | 0.2602 | 0.0 | 2.16 Output | 0.0001781 | 0.0001781 | 0.0001781 | 0.0 | 0.00 Modify | 0.017514 | 0.017514 | 0.017514 | 0.0 | 0.15 Other | | 0.628 | | | 5.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5878 ave 5878 max 5878 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35894 ave 35894 max 35894 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35894 Ave neighs/atom = 309.431 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 : 1204769 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1204769 -344.73008 -344.73008 -115.37464 408.92239 -256.73543 -498.31089 -344.73008 0 1204800 -344.7316 -344.7316 94.939283 126.96475 87.989606 69.863498 -344.7316 0 1204900 -344.73176 -344.73176 8.6871816 15.468561 -2.3054028 12.898386 -344.73176 0 1205000 -344.73176 -344.73176 2.6980882 1.1249368 2.4465058 4.5228219 -344.73176 0 1205100 -344.73176 -344.73176 -0.31411069 -0.0099254679 -0.20966673 -0.72273988 -344.73176 0 1205200 -344.73176 -344.73176 -0.1488054 -0.13964486 -0.18815851 -0.11861285 -344.73176 0 1205300 -344.73176 -344.73176 -0.039386377 -0.023471518 -0.088279074 -0.0064085392 -344.73176 0 1205400 -344.73176 -344.73176 -0.042372135 -0.011648813 -0.061592127 -0.053875466 -344.73176 0 1205500 -344.73176 -344.73176 -0.20639997 -0.23173264 -0.20172309 -0.18574418 -344.73176 0 1205600 -344.73176 -344.73176 -0.0017614913 -0.003464368 0.0054779847 -0.0072980904 -344.73176 0 1205700 -344.73176 -344.73176 -0.033926968 -0.036988594 -0.029377735 -0.035414575 -344.73176 0 1205800 -344.73176 -344.73176 -0.0025671097 -0.0052770343 -0.0028468339 0.00042253929 -344.73176 0 1205900 -344.73176 -344.73176 3.8541091e-06 3.8506235e-06 3.8090681e-06 3.9026357e-06 -344.73176 0 1206000 -344.73176 -344.73176 1.7190407e-08 3.1286983e-08 1.0297597e-08 9.9866421e-09 -344.73176 0 1206025 -344.73176 -344.73176 -2.3122499e-09 2.1282294e-09 -7.2439814e-10 -8.3405809e-09 -344.73176 0 Loop time of 26.3522 on 1 procs for 1256 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -344.730075008 -344.731759077 -344.731759077 Force two-norm initial, final = 0.869611 1.78558e-11 Force max component initial, final = 0.611385 1.02343e-11 Final line search alpha, max atom move = 1 1.02343e-11 Iterations, force evaluations = 1256 2512 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.935 | 23.935 | 23.935 | 0.0 | 90.83 Neigh | 0.63961 | 0.63961 | 0.63961 | 0.0 | 2.43 Comm | 0.3608 | 0.3608 | 0.3608 | 0.0 | 1.37 Output | 0.0004797 | 0.0004797 | 0.0004797 | 0.0 | 0.00 Modify | 0.023149 | 0.023149 | 0.023149 | 0.0 | 0.09 Other | | 1.393 | | | 5.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5886 ave 5886 max 5886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35878 ave 35878 max 35878 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35878 Ave neighs/atom = 309.293 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 : 1206025 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1206025 -344.80531 -344.80531 -109.40573 452.62108 -292.6343 -488.20395 -344.80531 0 1206100 -344.80697 -344.80697 0.44040683 16.847093 -14.609028 -0.91684486 -344.80697 0 1206200 -344.80702 -344.80702 0.21352086 -0.13940778 -1.8583155 2.6382859 -344.80702 0 1206300 -344.80702 -344.80702 -0.77699593 -1.0822161 -0.97827818 -0.27049349 -344.80702 0 1206400 -344.80702 -344.80702 0.071332805 0.030439365 0.11817134 0.065387712 -344.80702 0 1206500 -344.80702 -344.80702 -0.030718799 -0.024155141 -0.040105962 -0.027895294 -344.80702 0 1206600 -344.80702 -344.80702 -0.0011100469 8.2373142e-05 -0.00066091824 -0.0027515956 -344.80702 0 1206700 -344.80702 -344.80702 0.0051161297 0.016144215 0.015469523 -0.016265349 -344.80702 0 1206736 -344.80702 -344.80702 0.00020213355 0.00023254955 0.0001876703 0.00018618078 -344.80702 0 Loop time of 15.2419 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 = -344.805305427 -344.807021042 -344.807021042 Force two-norm initial, final = 0.909734 2.30007e-06 Force max component initial, final = 0.59891 5.88809e-07 Final line search alpha, max atom move = 1 5.88809e-07 Iterations, force evaluations = 711 1422 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.613 | 13.613 | 13.613 | 0.0 | 89.31 Neigh | 0.66314 | 0.66314 | 0.66314 | 0.0 | 4.35 Comm | 0.25461 | 0.25461 | 0.25461 | 0.0 | 1.67 Output | 0.00025988 | 0.00025988 | 0.00025988 | 0.0 | 0.00 Modify | 0.0015583 | 0.0015583 | 0.0015583 | 0.0 | 0.01 Other | | 0.709 | | | 4.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5878 ave 5878 max 5878 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35874 ave 35874 max 35874 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35874 Ave neighs/atom = 309.259 Neighbor list builds = 84 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 : 1206736 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1206736 -344.87212 -344.87212 -98.626904 462.06501 -324.92426 -433.02145 -344.87212 0 1206800 -344.87349 -344.87349 19.155622 15.355581 24.983688 17.127595 -344.87349 0 1206900 -344.87352 -344.87352 0.86406452 -1.1929363 0.17843423 3.6066957 -344.87352 0 1207000 -344.87352 -344.87352 0.3703964 1.3219536 -1.288674 1.0779095 -344.87352 0 1207100 -344.87353 -344.87353 0.59714238 0.10597456 0.070000554 1.615452 -344.87353 0 1207200 -344.87353 -344.87353 0.032124352 0.013832555 0.014581544 0.067958957 -344.87353 0 1207300 -344.87353 -344.87353 -0.041362557 -0.038505564 -0.041084635 -0.044497471 -344.87353 0 1207334 -344.87353 -344.87353 -0.0054112899 -0.0045892582 -0.0049823259 -0.0066622858 -344.87353 0 Loop time of 13.2371 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 = -344.872122643 -344.873525306 -344.873525306 Force two-norm initial, final = 0.887297 1.167e-05 Force max component initial, final = 0.566774 8.17289e-06 Final line search alpha, max atom move = 1 8.17289e-06 Iterations, force evaluations = 598 1196 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.279 | 11.279 | 11.279 | 0.0 | 85.21 Neigh | 0.87056 | 0.87056 | 0.87056 | 0.0 | 6.58 Comm | 0.35649 | 0.35649 | 0.35649 | 0.0 | 2.69 Output | 0.0002532 | 0.0002532 | 0.0002532 | 0.0 | 0.00 Modify | 0.021693 | 0.021693 | 0.021693 | 0.0 | 0.16 Other | | 0.7086 | | | 5.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5878 ave 5878 max 5878 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35882 ave 35882 max 35882 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35882 Ave neighs/atom = 309.328 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 : 1207334 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1207334 -344.91995 -344.91995 -73.353079 450.59643 -356.84401 -313.81166 -344.91995 0 1207400 -344.92075 -344.92075 -8.0404282 6.4119564 -2.5342546 -27.998986 -344.92075 0 1207500 -344.92077 -344.92077 1.1527098 -0.4619986 0.75950599 3.1606219 -344.92077 0 1207600 -344.92078 -344.92078 0.88423776 0.92425627 0.9202157 0.80824129 -344.92078 0 1207700 -344.92078 -344.92078 0.13361989 0.029035143 0.11700272 0.2548218 -344.92078 0 1207800 -344.92078 -344.92078 -0.0057676291 0.0012101317 -0.0031887392 -0.01532428 -344.92078 0 1207900 -344.92078 -344.92078 0.00034957862 0.00060051314 0.00038018583 6.803688e-05 -344.92078 0 1208000 -344.92078 -344.92078 1.1467584e-06 4.1771175e-07 -2.6938012e-06 5.7163647e-06 -344.92078 0 1208100 -344.92078 -344.92078 2.5286612e-08 9.6622777e-08 -9.8544428e-08 7.7781487e-08 -344.92078 0 1208111 -344.92078 -344.92078 4.998958e-08 6.4423159e-08 -5.2062702e-09 9.075185e-08 -344.92078 0 Loop time of 16.6592 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 = energy tolerance Energy initial, next-to-last, final = -344.919952567 -344.920776985 -344.920776985 Force two-norm initial, final = 0.811373 1.52758e-10 Force max component initial, final = 0.552649 1.11314e-10 Final line search alpha, max atom move = 1 1.11314e-10 Iterations, force evaluations = 777 1554 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.772 | 14.772 | 14.772 | 0.0 | 88.67 Neigh | 0.60725 | 0.60725 | 0.60725 | 0.0 | 3.65 Comm | 0.29099 | 0.29099 | 0.29099 | 0.0 | 1.75 Output | 0.00029135 | 0.00029135 | 0.00029135 | 0.0 | 0.00 Modify | 0.0016043 | 0.0016043 | 0.0016043 | 0.0 | 0.01 Other | | 0.9868 | | | 5.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5878 ave 5878 max 5878 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35870 ave 35870 max 35870 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35870 Ave neighs/atom = 309.224 Neighbor list builds = 80 Dangerous builds = 44 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1208111 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1208111 -344.93823 -344.93823 -29.626456 402.42738 -367.7687 -123.53805 -344.93823 0 1208200 -344.93849 -344.93849 -0.78458894 -2.0926365 1.4945633 -1.7556936 -344.93849 0 1208300 -344.93849 -344.93849 0.95562003 1.0097309 2.5241075 -0.66697832 -344.93849 0 1208400 -344.93849 -344.93849 -0.089861718 -0.32910873 -0.29953696 0.35906053 -344.93849 0 1208500 -344.93849 -344.93849 0.035490513 -0.064467265 0.036256069 0.13468273 -344.93849 0 1208600 -344.93849 -344.93849 0.0021143368 0.0039628542 0.0006323428 0.0017478133 -344.93849 0 1208700 -344.93849 -344.93849 6.5214477e-06 7.3809532e-06 1.0653322e-05 1.5300677e-06 -344.93849 0 1208800 -344.93849 -344.93849 3.2785882e-09 2.8561834e-07 1.408457e-07 -4.1662827e-07 -344.93849 0 1208841 -344.93849 -344.93849 -1.7566293e-08 -1.8987205e-07 -1.2167439e-07 2.5884756e-07 -344.93849 0 Loop time of 15.3546 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 = -344.938226426 -344.938490395 -344.938490395 Force two-norm initial, final = 0.687329 4.51573e-10 Force max component initial, final = 0.493533 3.17458e-10 Final line search alpha, max atom move = 1 3.17458e-10 Iterations, force evaluations = 730 1460 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.882 | 13.882 | 13.882 | 0.0 | 90.41 Neigh | 0.26812 | 0.26812 | 0.26812 | 0.0 | 1.75 Comm | 0.36241 | 0.36241 | 0.36241 | 0.0 | 2.36 Output | 0.00025797 | 0.00025797 | 0.00025797 | 0.0 | 0.00 Modify | 0.021918 | 0.021918 | 0.021918 | 0.0 | 0.14 Other | | 0.8195 | | | 5.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5878 ave 5878 max 5878 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35866 ave 35866 max 35866 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35866 Ave neighs/atom = 309.19 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 : 1208841 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1208841 -344.91827 -344.91827 29.814497 313.39634 -351.1359 127.18305 -344.91827 0 1208900 -344.91851 -344.91851 -4.7447309 -3.5309381 -3.4671571 -7.2360974 -344.91851 0 1209000 -344.91851 -344.91851 0.16735929 -3.1247733 2.6468632 0.97998807 -344.91851 0 1209100 -344.91851 -344.91851 -1.6680795 -1.264356 -0.44999624 -3.2898861 -344.91851 0 1209200 -344.91851 -344.91851 0.0011645939 -0.012123651 0.0026071828 0.01301025 -344.91851 0 1209300 -344.91851 -344.91851 0.0086611658 0.0084271281 0.045819196 -0.028262827 -344.91851 0 1209400 -344.91851 -344.91851 -0.0027576035 0.0022085972 -0.0061651435 -0.0043162642 -344.91851 0 1209496 -344.91851 -344.91851 0.00018645419 0.00023320622 0.00030106975 2.5086595e-05 -344.91851 0 Loop time of 13.8298 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 = -344.918272428 -344.918513051 -344.918513051 Force two-norm initial, final = 0.600397 4.69374e-07 Force max component initial, final = 0.430616 3.69322e-07 Final line search alpha, max atom move = 1 3.69322e-07 Iterations, force evaluations = 655 1310 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.638 | 12.638 | 12.638 | 0.0 | 91.38 Neigh | 0.2966 | 0.2966 | 0.2966 | 0.0 | 2.14 Comm | 0.19897 | 0.19897 | 0.19897 | 0.0 | 1.44 Output | 0.00023508 | 0.00023508 | 0.00023508 | 0.0 | 0.00 Modify | 0.021836 | 0.021836 | 0.021836 | 0.0 | 0.16 Other | | 0.6741 | | | 4.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5878 ave 5878 max 5878 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35862 ave 35862 max 35862 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35862 Ave neighs/atom = 309.155 Neighbor list builds = 44 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 : 1209496 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1209496 -344.85581 -344.85581 88.18657 192.27104 -332.25104 404.5397 -344.85581 0 1209500 -344.85651 -344.85651 60.781097 -306.39787 69.155811 419.58535 -344.85651 0 1209600 -344.85698 -344.85698 1.5112794 1.1028966 2.1286822 1.3022595 -344.85698 0 1209700 -344.85698 -344.85698 3.4670837 3.1476497 4.5014053 2.752196 -344.85698 0 1209800 -344.85698 -344.85698 0.12818809 0.29144479 0.27791045 -0.18479097 -344.85698 0 1209900 -344.85698 -344.85698 -0.011347269 -0.097103507 0.076510068 -0.013448369 -344.85698 0 1210000 -344.85698 -344.85698 -0.00010842842 -0.00014175353 -4.2733651e-05 -0.00014079808 -344.85698 0 1210100 -344.85698 -344.85698 -3.1067992e-08 9.695057e-08 1.05071e-07 -2.9522555e-07 -344.85698 0 1210200 -344.85698 -344.85698 -1.0999332e-08 -3.9378943e-08 5.1702134e-09 1.2107334e-09 -344.85698 0 1210300 -344.85698 -344.85698 -4.6102846e-09 -1.9335993e-09 -1.1052259e-08 -8.4499515e-10 -344.85698 0 1210340 -344.85698 -344.85698 1.6321494e-09 1.0846525e-09 1.2412726e-09 2.5705232e-09 -344.85698 0 Loop time of 17.9694 on 1 procs for 844 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -344.855808613 -344.856984349 -344.856984349 Force two-norm initial, final = 0.70086 4.76381e-12 Force max component initial, final = 0.496123 3.15214e-12 Final line search alpha, max atom move = 1 3.15214e-12 Iterations, force evaluations = 844 1688 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.172 | 16.172 | 16.172 | 0.0 | 90.00 Neigh | 0.46875 | 0.46875 | 0.46875 | 0.0 | 2.61 Comm | 0.36781 | 0.36781 | 0.36781 | 0.0 | 2.05 Output | 0.00033617 | 0.00033617 | 0.00033617 | 0.0 | 0.00 Modify | 0.022161 | 0.022161 | 0.022161 | 0.0 | 0.12 Other | | 0.9387 | | | 5.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5880 ave 5880 max 5880 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35866 ave 35866 max 35866 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35866 Ave neighs/atom = 309.19 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 : 1210340 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1210340 -344.75246 -344.75246 164.91542 66.352108 -279.45721 707.85137 -344.75246 0 1210400 -344.75551 -344.75551 -12.749623 -48.442059 -5.7268415 15.920033 -344.75551 0 1210500 -344.75562 -344.75562 0.80495402 0.83376533 -0.10127295 1.6823697 -344.75562 0 1210600 -344.75562 -344.75562 -0.75064924 -0.044415691 0.82504296 -3.032575 -344.75562 0 1210700 -344.75562 -344.75562 -3.0414312 -3.5441835 -3.4235456 -2.1565645 -344.75562 0 1210800 -344.75562 -344.75562 -1.0488303 -2.1136155 -2.2127674 1.1798919 -344.75562 0 1210900 -344.75562 -344.75562 -0.30332739 -0.21292833 0.27009753 -0.96715137 -344.75562 0 1211000 -344.75562 -344.75562 0.017456329 0.01960589 0.01010721 0.022655889 -344.75562 0 1211100 -344.75562 -344.75562 -5.2542327e-07 1.2898586e-05 -1.2856988e-05 -1.6178679e-06 -344.75562 0 1211200 -344.75562 -344.75562 1.7885759e-07 1.2155955e-07 2.7125508e-07 1.4375814e-07 -344.75562 0 1211217 -344.75562 -344.75562 -1.1111551e-07 -1.9463358e-07 -1.0021111e-07 -3.8501827e-08 -344.75562 0 Loop time of 18.7626 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 = -344.752463412 -344.755620759 -344.755620759 Force two-norm initial, final = 0.971211 2.77256e-10 Force max component initial, final = 0.868179 2.38759e-10 Final line search alpha, max atom move = 1 2.38759e-10 Iterations, force evaluations = 877 1754 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.734 | 16.734 | 16.734 | 0.0 | 89.19 Neigh | 0.55556 | 0.55556 | 0.55556 | 0.0 | 2.96 Comm | 0.38718 | 0.38718 | 0.38718 | 0.0 | 2.06 Output | 0.0003581 | 0.0003581 | 0.0003581 | 0.0 | 0.00 Modify | 0.05896 | 0.05896 | 0.05896 | 0.0 | 0.31 Other | | 1.027 | | | 5.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5881 ave 5881 max 5881 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35886 ave 35886 max 35886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35886 Ave neighs/atom = 309.362 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 : 1211217 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1211217 -344.6156 -344.6156 225.74454 -48.912111 -226.39423 952.53996 -344.6156 0 1211300 -344.62112 -344.62112 -6.5483384 -41.916039 15.69908 6.5719438 -344.62112 0 1211400 -344.62117 -344.62117 -0.2456608 -0.84401771 -0.081744791 0.1887801 -344.62117 0 1211500 -344.62117 -344.62117 -0.28327001 0.6659222 0.68916826 -2.2049005 -344.62117 0 1211600 -344.62117 -344.62117 0.14460815 0.14400469 0.14474841 0.14507135 -344.62117 0 1211700 -344.62117 -344.62117 0.0060443915 0.0028384758 0.008747677 0.0065470216 -344.62117 0 1211800 -344.62117 -344.62117 1.5982942e-05 2.0443695e-05 8.9446976e-06 1.8560433e-05 -344.62117 0 1211900 -344.62117 -344.62117 9.4659438e-08 5.9823591e-09 1.5064937e-07 1.2734658e-07 -344.62117 0 1212000 -344.62117 -344.62117 -2.0288158e-08 6.0822194e-08 1.3063545e-07 -2.5232211e-07 -344.62117 0 1212054 -344.62117 -344.62117 3.4146205e-08 -2.9695583e-08 9.9009741e-08 3.3124457e-08 -344.62117 0 Loop time of 17.7098 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 = -344.615596055 -344.621167742 -344.621167742 Force two-norm initial, final = 1.2509 1.34961e-10 Force max component initial, final = 1.16849 1.21497e-10 Final line search alpha, max atom move = 1 1.21497e-10 Iterations, force evaluations = 837 1674 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.087 | 16.087 | 16.087 | 0.0 | 90.84 Neigh | 0.45253 | 0.45253 | 0.45253 | 0.0 | 2.56 Comm | 0.32621 | 0.32621 | 0.32621 | 0.0 | 1.84 Output | 0.00033474 | 0.00033474 | 0.00033474 | 0.0 | 0.00 Modify | 0.0017476 | 0.0017476 | 0.0017476 | 0.0 | 0.01 Other | | 0.8418 | | | 4.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5890 ave 5890 max 5890 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35854 ave 35854 max 35854 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35854 Ave neighs/atom = 309.086 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 : 1212054 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1212054 -344.45597 -344.45597 266.5205 -160.73005 -182.38564 1142.6772 -344.45597 0 1212100 -344.46338 -344.46338 168.63684 209.61596 228.68125 67.613302 -344.46338 0 1212200 -344.46366 -344.46366 -0.11389335 -0.36993362 18.784508 -18.756255 -344.46366 0 1212300 -344.46367 -344.46367 0.41524398 -0.24153926 0.022703268 1.4645679 -344.46367 0 1212400 -344.46367 -344.46367 -0.74586493 -1.0538752 -1.2156751 0.031955512 -344.46367 0 1212500 -344.46367 -344.46367 0.026586425 0.08494619 0.067841285 -0.073028201 -344.46367 0 1212600 -344.46367 -344.46367 -0.0057044742 -0.026236139 -0.0015469714 0.010669687 -344.46367 0 1212700 -344.46367 -344.46367 -6.6002792e-05 -0.011184955 -0.013856348 0.024843294 -344.46367 0 1212800 -344.46367 -344.46367 -5.1061841e-07 -1.0935942e-05 -1.5921086e-06 1.0996195e-05 -344.46367 0 1212900 -344.46367 -344.46367 5.025701e-09 2.3981115e-09 -2.1828828e-08 3.4507819e-08 -344.46367 0 1212983 -344.46367 -344.46367 5.3127085e-09 5.4651106e-09 8.5931397e-09 1.8798751e-09 -344.46367 0 Loop time of 19.932 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 = -344.455968017 -344.463666479 -344.463666479 Force two-norm initial, final = 1.49072 1.31e-11 Force max component initial, final = 1.40208 1.05472e-11 Final line search alpha, max atom move = 1 1.05472e-11 Iterations, force evaluations = 929 1858 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.7 | 17.7 | 17.7 | 0.0 | 88.80 Neigh | 0.78914 | 0.78914 | 0.78914 | 0.0 | 3.96 Comm | 0.39695 | 0.39695 | 0.39695 | 0.0 | 1.99 Output | 0.00035667 | 0.00035667 | 0.00035667 | 0.0 | 0.00 Modify | 0.0019095 | 0.0019095 | 0.0019095 | 0.0 | 0.01 Other | | 1.043 | | | 5.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5890 ave 5890 max 5890 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35834 ave 35834 max 35834 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35834 Ave neighs/atom = 308.914 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 : 1212983 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1212983 -344.28467 -344.28467 302.79803 -232.22282 -137.53362 1278.1505 -344.28467 0 1213000 -344.2923 -344.2923 -95.676149 -273.4054 -56.968552 43.345502 -344.2923 0 1213100 -344.29375 -344.29375 -25.618316 -42.967575 -27.593409 -6.2939642 -344.29375 0 1213200 -344.29382 -344.29382 -2.8909278 -2.9131371 -4.2199344 -1.539712 -344.29382 0 1213300 -344.29382 -344.29382 -0.96580882 -1.7802186 -2.4292921 1.3120843 -344.29382 0 1213400 -344.29382 -344.29382 0.22710059 0.10617456 0.063220413 0.51190679 -344.29382 0 1213500 -344.29382 -344.29382 -0.023678506 0.42360534 -0.25952156 -0.23511929 -344.29382 0 1213600 -344.29382 -344.29382 0.0012311778 0.016137497 -0.011152103 -0.0012918611 -344.29382 0 1213700 -344.29382 -344.29382 8.6658418e-05 0.011369837 -0.012075948 0.00096608652 -344.29382 0 1213800 -344.29382 -344.29382 2.4416986e-06 8.202558e-07 3.4085569e-06 3.096283e-06 -344.29382 0 1213866 -344.29382 -344.29382 -4.7848405e-08 -1.8223668e-07 -3.0100813e-07 3.396996e-07 -344.29382 0 Loop time of 19.1085 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 = -344.28466744 -344.29382005 -344.29382005 Force two-norm initial, final = 1.66455 6.46934e-10 Force max component initial, final = 1.56876 4.16854e-10 Final line search alpha, max atom move = 1 4.16854e-10 Iterations, force evaluations = 883 1766 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.775 | 16.775 | 16.775 | 0.0 | 87.79 Neigh | 0.87601 | 0.87601 | 0.87601 | 0.0 | 4.58 Comm | 0.37894 | 0.37894 | 0.37894 | 0.0 | 1.98 Output | 0.0003612 | 0.0003612 | 0.0003612 | 0.0 | 0.00 Modify | 0.038563 | 0.038563 | 0.038563 | 0.0 | 0.20 Other | | 1.04 | | | 5.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5890 ave 5890 max 5890 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35810 ave 35810 max 35810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35810 Ave neighs/atom = 308.707 Neighbor list builds = 132 Dangerous builds = 76 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1213866 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1213866 -344.11226 -344.11226 306.20019 -293.11841 -95.627648 1307.3466 -344.11226 0 1213900 -344.12097 -344.12097 229.59096 185.82851 163.16024 339.78413 -344.12097 0 1214000 -344.12167 -344.12167 -3.2412682 -3.2558387 -3.3311089 -3.136857 -344.12167 0 1214100 -344.12168 -344.12168 -0.81917681 0.84040513 -0.83075901 -2.4671765 -344.12168 0 1214200 -344.12168 -344.12168 1.0930097 1.6210875 3.066576 -1.4086344 -344.12168 0 1214300 -344.12168 -344.12168 0.078759104 0.25755929 -0.061050911 0.039768928 -344.12168 0 1214400 -344.12168 -344.12168 0.17474178 0.38955149 -0.11283163 0.24750549 -344.12168 0 1214500 -344.12168 -344.12168 0.048949182 -0.00024286339 0.060660188 0.08643022 -344.12168 0 1214600 -344.12168 -344.12168 -0.00032525148 0.0083252027 -0.0082631785 -0.0010377786 -344.12168 0 1214700 -344.12168 -344.12168 4.1354621e-06 4.2599028e-06 4.2386564e-06 3.9078272e-06 -344.12168 0 1214800 -344.12168 -344.12168 -3.2834238e-09 1.2145136e-08 6.1393078e-09 -2.8134715e-08 -344.12168 0 1214831 -344.12168 -344.12168 1.408261e-08 -2.2313872e-08 2.7255024e-08 3.7306678e-08 -344.12168 0 Loop time of 20.7287 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 = -344.112263637 -344.121677638 -344.121677638 Force two-norm initial, final = 1.7111 6.51613e-11 Force max component initial, final = 1.60513 4.57963e-11 Final line search alpha, max atom move = 1 4.57963e-11 Iterations, force evaluations = 965 1930 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.4 | 18.4 | 18.4 | 0.0 | 88.76 Neigh | 0.73815 | 0.73815 | 0.73815 | 0.0 | 3.56 Comm | 0.4064 | 0.4064 | 0.4064 | 0.0 | 1.96 Output | 0.00036192 | 0.00036192 | 0.00036192 | 0.0 | 0.00 Modify | 0.0019765 | 0.0019765 | 0.0019765 | 0.0 | 0.01 Other | | 1.182 | | | 5.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5890 ave 5890 max 5890 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35794 ave 35794 max 35794 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35794 Ave neighs/atom = 308.569 Neighbor list builds = 110 Dangerous builds = 66 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1214831 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1214831 -344.16039 -344.16039 -70.215564 -3.8716283 78.87202 -285.64708 -344.16039 0 1214900 -344.16085 -344.16085 -6.0502781 0.39885314 -20.24686 1.6971722 -344.16085 0 1215000 -344.16086 -344.16086 2.7717883 1.6555773 4.0287474 2.6310401 -344.16086 0 1215100 -344.16086 -344.16086 1.3255727 1.6771711 1.081766 1.2177811 -344.16086 0 1215200 -344.16086 -344.16086 -0.0012508144 0.091027347 -0.080136481 -0.01464331 -344.16086 0 1215300 -344.16086 -344.16086 7.5458866e-05 0.00066360793 0.0026726223 -0.0031098536 -344.16086 0 1215366 -344.16086 -344.16086 -5.5412094e-05 0.00050017052 -1.1539882e-05 -0.00065486692 -344.16086 0 Loop time of 11.532 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 = -344.160386828 -344.160863438 -344.160863438 Force two-norm initial, final = 0.377143 1.47301e-06 Force max component initial, final = 0.350834 8.0434e-07 Final line search alpha, max atom move = 1 8.0434e-07 Iterations, force evaluations = 535 1070 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.3 | 10.3 | 10.3 | 0.0 | 89.32 Neigh | 0.36739 | 0.36739 | 0.36739 | 0.0 | 3.19 Comm | 0.25875 | 0.25875 | 0.25875 | 0.0 | 2.24 Output | 0.00018978 | 0.00018978 | 0.00018978 | 0.0 | 0.00 Modify | 0.021534 | 0.021534 | 0.021534 | 0.0 | 0.19 Other | | 0.5837 | | | 5.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5890 ave 5890 max 5890 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35798 ave 35798 max 35798 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35798 Ave neighs/atom = 308.603 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 : 1215366 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1215366 -343.99066 -343.99066 287.51979 -331.53761 -48.442208 1242.5392 -343.99066 0 1215400 -343.99848 -343.99848 -4.3686931 8.3438182 -27.755048 6.3051509 -343.99848 0 1215500 -343.99901 -343.99901 4.0822328 -8.8387606 8.4897358 12.595723 -343.99901 0 1215600 -343.99902 -343.99902 -2.2086455 -2.9501096 -2.1008109 -1.5750158 -343.99902 0 1215700 -343.99902 -343.99902 -0.036754729 0.14233941 0.0074224298 -0.26002602 -343.99902 0 1215800 -343.99902 -343.99902 -0.0073215424 -0.0094744227 -0.0060188444 -0.0064713602 -343.99902 0 1215900 -343.99902 -343.99902 -0.00057785643 -0.0022560967 5.4329718e-05 0.00046819773 -343.99902 0 1216000 -343.99902 -343.99902 -1.0096638e-05 -7.6563705e-05 0.00013730247 -9.1028674e-05 -343.99902 0 1216080 -343.99902 -343.99902 -4.0994577e-08 6.1313059e-07 7.1415037e-07 -1.4502647e-06 -343.99902 0 Loop time of 15.4999 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 = -343.990656695 -343.999017874 -343.999017874 Force two-norm initial, final = 1.63782 7.57486e-09 Force max component initial, final = 1.52597 1.78081e-09 Final line search alpha, max atom move = 1 1.78081e-09 Iterations, force evaluations = 714 1428 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.651 | 13.651 | 13.651 | 0.0 | 88.07 Neigh | 0.68944 | 0.68944 | 0.68944 | 0.0 | 4.45 Comm | 0.41975 | 0.41975 | 0.41975 | 0.0 | 2.71 Output | 0.00025415 | 0.00025415 | 0.00025415 | 0.0 | 0.00 Modify | 0.042305 | 0.042305 | 0.042305 | 0.0 | 0.27 Other | | 0.6975 | | | 4.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5890 ave 5890 max 5890 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35802 ave 35802 max 35802 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35802 Ave neighs/atom = 308.638 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 : 1216080 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1216080 -343.84134 -343.84134 271.37491 -330.56341 -26.813837 1171.502 -343.84134 0 1216100 -343.84795 -343.84795 -17.39202 -9.7054528 -35.827289 -6.6433176 -343.84795 0 1216200 -343.84865 -343.84865 21.882957 24.965945 20.693614 19.989313 -343.84865 0 1216300 -343.84867 -343.84867 3.6083474 2.8354969 5.9924565 1.9970888 -343.84867 0 1216400 -343.84867 -343.84867 -0.71168551 -1.2037002 -0.39768046 -0.53367589 -343.84867 0 1216500 -343.84867 -343.84867 -0.19741491 -0.39710906 0.12155988 -0.31669555 -343.84867 0 1216600 -343.84867 -343.84867 -0.11666225 -0.1726617 0.02214311 -0.19946816 -343.84867 0 1216662 -343.84867 -343.84867 0.040278062 0.010164381 0.052120324 0.058549483 -343.84867 0 Loop time of 13.1 on 1 procs for 582 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.841341779 -343.848669962 -343.848669962 Force two-norm initial, final = 1.54849 0.00010072 Force max component initial, final = 1.43922 7.1921e-05 Final line search alpha, max atom move = 1 7.1921e-05 Iterations, force evaluations = 582 1164 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.974 | 10.974 | 10.974 | 0.0 | 83.77 Neigh | 1.077 | 1.077 | 1.077 | 0.0 | 8.22 Comm | 0.29739 | 0.29739 | 0.29739 | 0.0 | 2.27 Output | 0.00023675 | 0.00023675 | 0.00023675 | 0.0 | 0.00 Modify | 0.0012288 | 0.0012288 | 0.0012288 | 0.0 | 0.01 Other | | 0.7501 | | | 5.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5889 ave 5889 max 5889 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35814 ave 35814 max 35814 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35814 Ave neighs/atom = 308.741 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 : 1216662 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1216662 -343.70911 -343.70911 234.21172 -326.79839 -22.30105 1051.7346 -343.70911 0 1216700 -343.71457 -343.71457 -16.038449 -8.135877 -17.137934 -22.841535 -343.71457 0 1216800 -343.71489 -343.71489 -22.498474 -16.4434 -57.830053 6.7780321 -343.71489 0 1216900 -343.7149 -343.7149 -1.0303113 0.6974601 -2.2509574 -1.5374367 -343.7149 0 1217000 -343.7149 -343.7149 -2.6435881 -0.9921093 -2.3172489 -4.6214061 -343.7149 0 1217100 -343.7149 -343.7149 -0.21935874 -0.15192165 -0.14388327 -0.36227129 -343.7149 0 1217200 -343.7149 -343.7149 -0.012983488 0.070792514 -0.28666421 0.17692123 -343.7149 0 1217300 -343.7149 -343.7149 -0.019301607 -0.21945216 -0.0033193615 0.1648667 -343.7149 0 1217400 -343.7149 -343.7149 0.025739559 0.026755573 0.032270212 0.018192891 -343.7149 0 1217500 -343.7149 -343.7149 0.0020131943 0.0031755688 0.0055696322 -0.002705618 -343.7149 0 1217600 -343.7149 -343.7149 0.00021505473 0.0036347922 0.00033434992 -0.0033239779 -343.7149 0 1217700 -343.7149 -343.7149 4.8765607e-05 4.6522381e-05 7.1164716e-05 2.8609725e-05 -343.7149 0 1217800 -343.7149 -343.7149 4.7686927e-08 5.5223087e-08 4.6964945e-08 4.0872747e-08 -343.7149 0 1217837 -343.7149 -343.7149 3.1250055e-09 -8.9889352e-10 -1.0240605e-08 2.0514515e-08 -343.7149 0 Loop time of 24.9449 on 1 procs for 1175 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.709112114 -343.714899813 -343.714899813 Force two-norm initial, final = 1.39979 4.75334e-11 Force max component initial, final = 1.29253 2.52086e-11 Final line search alpha, max atom move = 1 2.52086e-11 Iterations, force evaluations = 1175 2350 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.47 | 22.47 | 22.47 | 0.0 | 90.08 Neigh | 0.76914 | 0.76914 | 0.76914 | 0.0 | 3.08 Comm | 0.50096 | 0.50096 | 0.50096 | 0.0 | 2.01 Output | 0.00045133 | 0.00045133 | 0.00045133 | 0.0 | 0.00 Modify | 0.0023916 | 0.0023916 | 0.0023916 | 0.0 | 0.01 Other | | 1.202 | | | 4.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5880 ave 5880 max 5880 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35795 ave 35795 max 35795 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35795 Ave neighs/atom = 308.578 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 : 1217837 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1217837 -343.59681 -343.59681 201.03232 -281.20885 -10.268633 894.57444 -343.59681 0 1217900 -343.60089 -343.60089 -34.73114 -62.198972 -37.96767 -4.0267775 -343.60089 0 1218000 -343.60102 -343.60102 0.19299259 0.80525555 -0.13499207 -0.091285704 -343.60102 0 1218100 -343.60102 -343.60102 -0.88796621 -0.62483772 -0.93225385 -1.106807 -343.60102 0 1218200 -343.60102 -343.60102 -0.2555969 -0.21128891 -0.20472907 -0.35077271 -343.60102 0 1218300 -343.60102 -343.60102 0.039884254 0.012320158 0.0096770795 0.097655525 -343.60102 0 1218400 -343.60102 -343.60102 0.022975063 -0.0045916599 0.030289335 0.043227514 -343.60102 0 1218500 -343.60102 -343.60102 0.012560181 -0.021885179 0.020404961 0.03916076 -343.60102 0 1218600 -343.60102 -343.60102 -5.7635617e-07 -0.00035448311 0.00041157921 -5.882517e-05 -343.60102 0 1218700 -343.60102 -343.60102 -9.1003679e-07 -7.7529818e-07 -6.8166949e-07 -1.2731427e-06 -343.60102 0 1218800 -343.60102 -343.60102 2.2569537e-09 9.3182849e-09 8.7316611e-09 -1.1279085e-08 -343.60102 0 1218816 -343.60102 -343.60102 2.8768232e-08 2.3536644e-08 -1.2274469e-08 7.5042522e-08 -343.60102 0 Loop time of 20.8751 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 = -343.596808602 -343.601022365 -343.601022365 Force two-norm initial, final = 1.19191 1.04125e-10 Force max component initial, final = 1.09971 9.22438e-11 Final line search alpha, max atom move = 1 9.22438e-11 Iterations, force evaluations = 979 1958 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.684 | 18.684 | 18.684 | 0.0 | 89.50 Neigh | 0.74638 | 0.74638 | 0.74638 | 0.0 | 3.58 Comm | 0.46765 | 0.46765 | 0.46765 | 0.0 | 2.24 Output | 0.00041723 | 0.00041723 | 0.00041723 | 0.0 | 0.00 Modify | 0.018339 | 0.018339 | 0.018339 | 0.0 | 0.09 Other | | 0.9585 | | | 4.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5879 ave 5879 max 5879 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35766 ave 35766 max 35766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35766 Ave neighs/atom = 308.328 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 : 1218816 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1218816 -343.50662 -343.50662 165.13648 -225.76036 -0.22575778 721.39556 -343.50662 0 1218900 -343.50933 -343.50933 -3.1258985 28.50081 -13.645345 -24.23316 -343.50933 0 1219000 -343.50936 -343.50936 -0.3601102 0.91090219 -2.3761549 0.38492208 -343.50936 0 1219100 -343.50936 -343.50936 1.3669445 1.9194136 2.3072358 -0.12581582 -343.50936 0 1219200 -343.50936 -343.50936 0.17742699 -0.036656027 0.069865664 0.49907133 -343.50936 0 1219300 -343.50936 -343.50936 0.0046948028 -0.0013077298 -0.0011447636 0.016536902 -343.50936 0 1219333 -343.50936 -343.50936 -0.0028911339 -0.0033909395 -0.0042049211 -0.0010775412 -343.50936 0 Loop time of 11.3153 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 = -343.50662414 -343.509358087 -343.509358087 Force two-norm initial, final = 0.96086 8.47779e-06 Force max component initial, final = 0.887056 5.17137e-06 Final line search alpha, max atom move = 1 5.17137e-06 Iterations, force evaluations = 517 1034 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.8721 | 9.8721 | 9.8721 | 0.0 | 87.25 Neigh | 0.60094 | 0.60094 | 0.60094 | 0.0 | 5.31 Comm | 0.33228 | 0.33228 | 0.33228 | 0.0 | 2.94 Output | 0.00020313 | 0.00020313 | 0.00020313 | 0.0 | 0.00 Modify | 0.0010822 | 0.0010822 | 0.0010822 | 0.0 | 0.01 Other | | 0.5087 | | | 4.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5878 ave 5878 max 5878 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35742 ave 35742 max 35742 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35742 Ave neighs/atom = 308.121 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 : 1219333 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1219333 -343.4398 -343.4398 128.47671 -161.45624 -1.7496662 548.63604 -343.4398 0 1219400 -343.44131 -343.44131 4.7543255 9.1212472 -0.19823592 5.3399653 -343.44131 0 1219500 -343.44134 -343.44134 1.9785604 2.239211 -1.0383843 4.7348546 -343.44134 0 1219600 -343.44134 -343.44134 -0.21003415 -0.40026055 -0.29721666 0.067374756 -343.44134 0 1219700 -343.44134 -343.44134 -0.26554256 -0.061255686 -0.42209442 -0.31327757 -343.44134 0 1219800 -343.44134 -343.44134 -0.016877646 0.036097862 -0.043627723 -0.043103077 -343.44134 0 1219900 -343.44134 -343.44134 0.0023062255 0.016170661 -0.0063154008 -0.0029365836 -343.44134 0 1219902 -343.44134 -343.44134 -0.0078915631 -0.015459275 -0.0033873939 -0.0048280203 -343.44134 0 Loop time of 12.1534 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 = -343.439800909 -343.441340167 -343.441340167 Force two-norm initial, final = 0.726225 2.50542e-05 Force max component initial, final = 0.674771 1.90181e-05 Final line search alpha, max atom move = 1 1.90181e-05 Iterations, force evaluations = 569 1138 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.829 | 10.829 | 10.829 | 0.0 | 89.10 Neigh | 0.42633 | 0.42633 | 0.42633 | 0.0 | 3.51 Comm | 0.18288 | 0.18288 | 0.18288 | 0.0 | 1.50 Output | 0.00021863 | 0.00021863 | 0.00021863 | 0.0 | 0.00 Modify | 0.017497 | 0.017497 | 0.017497 | 0.0 | 0.14 Other | | 0.6973 | | | 5.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5886 ave 5886 max 5886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35766 ave 35766 max 35766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35766 Ave neighs/atom = 308.328 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 : 1219902 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1219902 -343.39734 -343.39734 74.634242 -111.39377 -2.6700707 337.96656 -343.39734 0 1220000 -343.39795 -343.39795 0.055372043 -3.2840544 6.6021287 -3.1519581 -343.39795 0 1220100 -343.39796 -343.39796 -0.76222582 -0.43718573 -1.4209745 -0.42851728 -343.39796 0 1220200 -343.39796 -343.39796 0.52647377 -0.24557485 -0.77652365 2.6015198 -343.39796 0 1220300 -343.39796 -343.39796 -0.039485039 0.029540974 0.099727413 -0.2477235 -343.39796 0 1220400 -343.39796 -343.39796 -0.057164022 0.02429765 0.039121459 -0.23491117 -343.39796 0 1220500 -343.39796 -343.39796 0.00080239101 -0.019969161 -0.027635964 0.050012298 -343.39796 0 1220600 -343.39796 -343.39796 -0.0065559274 -0.060554122 -0.050476003 0.091362342 -343.39796 0 1220700 -343.39796 -343.39796 -0.011445452 -0.0051770799 -0.023518969 -0.0056403069 -343.39796 0 1220800 -343.39796 -343.39796 -0.003891572 -0.0070713209 -0.0043397652 -0.00026362994 -343.39796 0 1220900 -343.39796 -343.39796 -0.00011197801 -0.00069241264 -0.00029630777 0.00065278639 -343.39796 0 1220950 -343.39796 -343.39796 -0.00068469866 -0.0010901172 -0.0016858215 0.00072184266 -343.39796 0 Loop time of 22.2368 on 1 procs for 1048 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.397342382 -343.397962576 -343.397962576 Force two-norm initial, final = 0.452634 2.70746e-06 Force max component initial, final = 0.415738 2.07392e-06 Final line search alpha, max atom move = 1 2.07392e-06 Iterations, force evaluations = 1048 2096 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.084 | 20.084 | 20.084 | 0.0 | 90.32 Neigh | 0.67085 | 0.67085 | 0.67085 | 0.0 | 3.02 Comm | 0.37381 | 0.37381 | 0.37381 | 0.0 | 1.68 Output | 0.020816 | 0.020816 | 0.020816 | 0.0 | 0.09 Modify | 0.0022147 | 0.0022147 | 0.0022147 | 0.0 | 0.01 Other | | 1.085 | | | 4.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5886 ave 5886 max 5886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35758 ave 35758 max 35758 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35758 Ave neighs/atom = 308.259 Neighbor list builds = 97 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 : 1220950 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1220950 -343.37964 -343.37964 28.522061 -49.449386 -6.0213377 141.03691 -343.37964 0 1221000 -343.37976 -343.37976 -1.4900672 -3.2869536 -0.58015574 -0.6030922 -343.37976 0 1221100 -343.37976 -343.37976 0.09345336 -0.034351905 -1.458991 1.773703 -343.37976 0 1221200 -343.37977 -343.37977 -0.35698822 1.2226907 -0.39706935 -1.896586 -343.37977 0 1221300 -343.37977 -343.37977 -0.12611902 -0.032063598 -0.15682819 -0.18946528 -343.37977 0 1221400 -343.37977 -343.37977 0.022231951 -0.035237453 0.044896596 0.057036709 -343.37977 0 1221500 -343.37977 -343.37977 -0.030204392 -0.09250718 -0.031905138 0.033799141 -343.37977 0 1221600 -343.37977 -343.37977 -0.048283548 -0.0041341598 -0.020957437 -0.11975905 -343.37977 0 1221700 -343.37977 -343.37977 0.046682157 0.077503456 0.017349314 0.045193702 -343.37977 0 1221800 -343.37977 -343.37977 0.0060253863 0.0030566421 -0.00051265257 0.015532169 -343.37977 0 1221900 -343.37977 -343.37977 0.004453449 -6.0655331e-05 0.016816889 -0.0033958867 -343.37977 0 1222000 -343.37977 -343.37977 0.0070038754 0.0056034861 0.0082932709 0.0071148692 -343.37977 0 1222100 -343.37977 -343.37977 -8.1481763e-06 1.3745877e-05 8.0948376e-07 -3.899989e-05 -343.37977 0 1222200 -343.37977 -343.37977 3.2857799e-07 5.9284344e-07 1.4092804e-08 3.7879772e-07 -343.37977 0 1222275 -343.37977 -343.37977 3.4955912e-09 1.5408163e-09 5.6799684e-09 3.265989e-09 -343.37977 0 Loop time of 27.4267 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 = -343.379637 -343.379765649 -343.379765649 Force two-norm initial, final = 0.191066 1.44442e-11 Force max component initial, final = 0.17351 6.98799e-12 Final line search alpha, max atom move = 1 6.98799e-12 Iterations, force evaluations = 1325 2650 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.364 | 25.364 | 25.364 | 0.0 | 92.48 Neigh | 0.19344 | 0.19344 | 0.19344 | 0.0 | 0.71 Comm | 0.37736 | 0.37736 | 0.37736 | 0.0 | 1.38 Output | 0.00049186 | 0.00049186 | 0.00049186 | 0.0 | 0.00 Modify | 0.023191 | 0.023191 | 0.023191 | 0.0 | 0.08 Other | | 1.468 | | | 5.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5886 ave 5886 max 5886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35770 ave 35770 max 35770 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35770 Ave neighs/atom = 308.362 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 : 1222275 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1222275 -343.38676 -343.38676 -14.978204 15.506524 2.9222396 -63.363375 -343.38676 0 1222300 -343.38679 -343.38679 -0.74550313 -2.8536925 -2.3978091 3.0149922 -343.38679 0 1222400 -343.38679 -343.38679 1.2363786 3.8358558 -0.30045377 0.17373384 -343.38679 0 1222500 -343.38679 -343.38679 -0.07242463 -0.51381283 -1.2032037 1.4997427 -343.38679 0 1222600 -343.38679 -343.38679 -0.36618226 -0.33403584 -0.84400042 0.079489475 -343.38679 0 1222700 -343.38679 -343.38679 -0.054779225 0.013567574 -0.10323875 -0.074666505 -343.38679 0 1222800 -343.38679 -343.38679 -0.010221875 -0.046976804 0.0070198046 0.009291375 -343.38679 0 1222900 -343.38679 -343.38679 -0.025055914 -0.0076791228 -0.053873441 -0.013615178 -343.38679 0 1223000 -343.38679 -343.38679 0.044191755 0.018192357 0.085821009 0.028561899 -343.38679 0 1223031 -343.38679 -343.38679 -0.011261141 -0.012216023 -0.0035227857 -0.018044614 -343.38679 0 Loop time of 15.7876 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 = -343.386761301 -343.386793123 -343.386793123 Force two-norm initial, final = 0.0842017 3.09253e-05 Force max component initial, final = 0.0779558 2.22003e-05 Final line search alpha, max atom move = 1 2.22003e-05 Iterations, force evaluations = 756 1512 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.483 | 14.483 | 14.483 | 0.0 | 91.74 Neigh | 0.1035 | 0.1035 | 0.1035 | 0.0 | 0.66 Comm | 0.26897 | 0.26897 | 0.26897 | 0.0 | 1.70 Output | 0.0002811 | 0.0002811 | 0.0002811 | 0.0 | 0.00 Modify | 0.0015929 | 0.0015929 | 0.0015929 | 0.0 | 0.01 Other | | 0.9303 | | | 5.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5886 ave 5886 max 5886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35758 ave 35758 max 35758 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35758 Ave neighs/atom = 308.259 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 : 1223031 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1223031 -343.41852 -343.41852 -55.2092 78.352332 10.171778 -254.15171 -343.41852 0 1223100 -343.41887 -343.41887 -3.3891519 -8.3733014 -2.332964 0.5388098 -343.41887 0 1223200 -343.41887 -343.41887 0.56317506 0.59969147 0.13225491 0.95757881 -343.41887 0 1223300 -343.41887 -343.41887 0.37217708 0.32312924 0.33786716 0.45553484 -343.41887 0 1223400 -343.41887 -343.41887 -0.022093553 -0.071653853 -0.023231382 0.028604575 -343.41887 0 1223500 -343.41887 -343.41887 -0.038284574 -0.10182332 -0.038823229 0.025792821 -343.41887 0 1223600 -343.41887 -343.41887 -0.007873578 -0.0069080769 -0.0091566504 -0.0075560066 -343.41887 0 1223700 -343.41887 -343.41887 -0.00034273893 -0.0020339963 0.0022966147 -0.0012908352 -343.41887 0 1223800 -343.41887 -343.41887 -4.0138442e-07 -3.7646251e-07 -3.7545612e-07 -4.5223464e-07 -343.41887 0 1223900 -343.41887 -343.41887 -5.8062513e-09 -8.9136513e-09 -4.7076361e-09 -3.7974664e-09 -343.41887 0 1223938 -343.41887 -343.41887 6.5848516e-09 1.7998108e-08 5.1818781e-09 -3.4254315e-09 -343.41887 0 Loop time of 18.9231 on 1 procs for 907 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.418524391 -343.418871365 -343.418871365 Force two-norm initial, final = 0.337906 2.45529e-11 Force max component initial, final = 0.312675 2.214e-11 Final line search alpha, max atom move = 1 2.214e-11 Iterations, force evaluations = 907 1814 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.462 | 17.462 | 17.462 | 0.0 | 92.28 Neigh | 0.084996 | 0.084996 | 0.084996 | 0.0 | 0.45 Comm | 0.29015 | 0.29015 | 0.29015 | 0.0 | 1.53 Output | 0.00034785 | 0.00034785 | 0.00034785 | 0.0 | 0.00 Modify | 0.0019176 | 0.0019176 | 0.0019176 | 0.0 | 0.01 Other | | 1.084 | | | 5.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5877 ave 5877 max 5877 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35746 ave 35746 max 35746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35746 Ave neighs/atom = 308.155 Neighbor list builds = 24 Dangerous builds = 13 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1223938 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1223938 -343.47454 -343.47454 -100.05965 130.36881 8.1359365 -438.68368 -343.47454 0 1224000 -343.47553 -343.47553 -9.0896672 -4.8042286 0.055582215 -22.520355 -343.47553 0 1224100 -343.47558 -343.47558 1.5234961 4.2213125 -1.1168618 1.4660376 -343.47558 0 1224200 -343.47558 -343.47558 0.28279408 -0.033921973 1.5177872 -0.63548303 -343.47558 0 1224300 -343.47558 -343.47558 0.029482963 0.091814362 -0.036638001 0.03327253 -343.47558 0 1224400 -343.47558 -343.47558 -0.0045819697 -0.0061720138 0.0084492741 -0.016023169 -343.47558 0 1224500 -343.47558 -343.47558 -0.014653904 -0.030253874 -0.019731408 0.0060235697 -343.47558 0 1224600 -343.47558 -343.47558 0.0010189051 0.001460164 0.00033541368 0.0012611377 -343.47558 0 1224700 -343.47558 -343.47558 -9.3023242e-06 -5.5270427e-06 -1.6023847e-05 -6.3560825e-06 -343.47558 0 1224800 -343.47558 -343.47558 1.9817347e-07 7.3336821e-07 4.3178023e-07 -5.7062802e-07 -343.47558 0 1224880 -343.47558 -343.47558 6.1690526e-09 7.1748856e-09 4.733413e-09 6.5988593e-09 -343.47558 0 Loop time of 20.0007 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 = -343.474537153 -343.475580553 -343.475580553 Force two-norm initial, final = 0.581493 2.03136e-11 Force max component initial, final = 0.539655 8.82453e-12 Final line search alpha, max atom move = 1 8.82453e-12 Iterations, force evaluations = 942 1884 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.09 | 18.09 | 18.09 | 0.0 | 90.45 Neigh | 0.55099 | 0.55099 | 0.55099 | 0.0 | 2.75 Comm | 0.46714 | 0.46714 | 0.46714 | 0.0 | 2.34 Output | 0.00034094 | 0.00034094 | 0.00034094 | 0.0 | 0.00 Modify | 0.01833 | 0.01833 | 0.01833 | 0.0 | 0.09 Other | | 0.8735 | | | 4.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5878 ave 5878 max 5878 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35726 ave 35726 max 35726 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35726 Ave neighs/atom = 307.983 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 : 1224880 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1224880 -343.55422 -343.55422 -132.11373 201.89073 12.487322 -610.71925 -343.55422 0 1224900 -343.55606 -343.55606 -24.336308 5.4318386 -60.444323 -17.996438 -343.55606 0 1225000 -343.55625 -343.55625 -15.892443 -11.402173 -15.074384 -21.200773 -343.55625 0 1225100 -343.55627 -343.55627 -1.6571158 -1.5083342 -2.2305456 -1.2324676 -343.55627 0 1225200 -343.55627 -343.55627 -0.16798728 -0.55025435 -0.052908241 0.099200737 -343.55627 0 1225300 -343.55627 -343.55627 0.36531736 0.49540741 0.29598001 0.30456466 -343.55627 0 1225400 -343.55627 -343.55627 0.018285615 -0.014833843 0.078915729 -0.0092250399 -343.55627 0 1225500 -343.55627 -343.55627 -0.00027330742 -0.0039118157 0.0041983249 -0.0011064315 -343.55627 0 1225508 -343.55627 -343.55627 -0.00090739683 -0.006724682 0.0037397149 0.00026277658 -343.55627 0 Loop time of 14.289 on 1 procs for 628 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.554218029 -343.556274564 -343.556274564 Force two-norm initial, final = 0.817038 9.50708e-06 Force max component initial, final = 0.751181 8.26891e-06 Final line search alpha, max atom move = 1 8.26891e-06 Iterations, force evaluations = 628 1256 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.949 | 11.949 | 11.949 | 0.0 | 83.63 Neigh | 1.2486 | 1.2486 | 1.2486 | 0.0 | 8.74 Comm | 0.29461 | 0.29461 | 0.29461 | 0.0 | 2.06 Output | 0.00026703 | 0.00026703 | 0.00026703 | 0.0 | 0.00 Modify | 0.0013702 | 0.0013702 | 0.0013702 | 0.0 | 0.01 Other | | 0.7949 | | | 5.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5863 ave 5863 max 5863 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35740 ave 35740 max 35740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35740 Ave neighs/atom = 308.103 Neighbor list builds = 194 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 : 1225508 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1225508 -343.65655 -343.65655 -167.68939 247.02399 14.053059 -764.1452 -343.65655 0 1225600 -343.65988 -343.65988 -2.8918674 7.1882604 -3.5726064 -12.291256 -343.65988 0 1225700 -343.65989 -343.65989 0.94308382 0.8498534 0.36039048 1.6190076 -343.65989 0 1225800 -343.6599 -343.6599 0.59679459 0.73403927 0.23637995 0.81996454 -343.6599 0 1225900 -343.6599 -343.6599 0.045618318 0.11928962 0.19128791 -0.17372257 -343.6599 0 1226000 -343.6599 -343.6599 -4.5829825e-06 -0.0010372431 0.00075408787 0.00026940633 -343.6599 0 1226012 -343.6599 -343.6599 0.0016862207 5.865992e-05 0.0025752189 0.0024247832 -343.6599 0 Loop time of 10.8995 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 = -343.656545682 -343.659895389 -343.659895389 Force two-norm initial, final = 1.02096 4.40598e-06 Force max component initial, final = 0.939714 3.16631e-06 Final line search alpha, max atom move = 1 3.16631e-06 Iterations, force evaluations = 504 1008 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.9844 | 9.9844 | 9.9844 | 0.0 | 91.60 Neigh | 0.37065 | 0.37065 | 0.37065 | 0.0 | 3.40 Comm | 0.19482 | 0.19482 | 0.19482 | 0.0 | 1.79 Output | 0.00018096 | 0.00018096 | 0.00018096 | 0.0 | 0.00 Modify | 0.0010366 | 0.0010366 | 0.0010366 | 0.0 | 0.01 Other | | 0.3484 | | | 3.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5872 ave 5872 max 5872 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35764 ave 35764 max 35764 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35764 Ave neighs/atom = 308.31 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 : 1226012 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1226012 -343.78002 -343.78002 -197.44099 291.89197 26.31645 -910.5314 -343.78002 0 1226100 -343.78471 -343.78471 5.7503693 1.8807875 5.1320998 10.23822 -343.78471 0 1226200 -343.78478 -343.78478 2.161206 1.8890441 1.1826458 3.4119281 -343.78478 0 1226300 -343.78478 -343.78478 0.29936829 0.059891955 -0.43080376 1.2690167 -343.78478 0 1226400 -343.78478 -343.78478 0.1817703 0.14460759 0.17190125 0.22880206 -343.78478 0 1226500 -343.78478 -343.78478 0.0011821658 -0.0017887534 0.0046326566 0.00070259409 -343.78478 0 1226600 -343.78478 -343.78478 0.00090764385 0.0010007348 -0.00066556249 0.0023877592 -343.78478 0 1226700 -343.78478 -343.78478 0.00026597249 0.00057523578 0.00038915636 -0.00016647469 -343.78478 0 1226800 -343.78478 -343.78478 -9.5961175e-08 -6.516158e-08 -1.361155e-07 -8.6606451e-08 -343.78478 0 1226817 -343.78478 -343.78478 1.9763355e-07 1.304127e-07 3.0506409e-07 1.5742386e-07 -343.78478 0 Loop time of 17.4068 on 1 procs for 805 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.780017167 -343.784784255 -343.784784255 Force two-norm initial, final = 1.21545 4.58957e-10 Force max component initial, final = 1.11946 3.74985e-10 Final line search alpha, max atom move = 1 3.74985e-10 Iterations, force evaluations = 805 1610 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.454 | 15.454 | 15.454 | 0.0 | 88.78 Neigh | 0.78919 | 0.78919 | 0.78919 | 0.0 | 4.53 Comm | 0.2511 | 0.2511 | 0.2511 | 0.0 | 1.44 Output | 0.00028515 | 0.00028515 | 0.00028515 | 0.0 | 0.00 Modify | 0.0016603 | 0.0016603 | 0.0016603 | 0.0 | 0.01 Other | | 0.9104 | | | 5.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5881 ave 5881 max 5881 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35800 ave 35800 max 35800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35800 Ave neighs/atom = 308.621 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 : 1226817 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1226817 -343.92179 -343.92179 -233.9501 299.19821 30.950544 -1031.9991 -343.92179 0 1226900 -343.9279 -343.9279 25.978532 74.124384 -108.25051 112.06172 -343.9279 0 1227000 -343.92802 -343.92802 -0.20350898 -3.2557059 0.76905122 1.8761278 -343.92802 0 1227100 -343.92802 -343.92802 2.1534394 1.9905301 2.5666944 1.9030936 -343.92802 0 1227200 -343.92802 -343.92802 0.09459746 -0.042723906 0.11344331 0.21307298 -343.92802 0 1227300 -343.92802 -343.92802 0.03730893 -0.0004236509 0.059415752 0.05293469 -343.92802 0 1227400 -343.92802 -343.92802 0.0057441498 0.018615566 0.0098601473 -0.011243264 -343.92802 0 1227500 -343.92802 -343.92802 0.0065941317 0.0087084939 0.0066211539 0.0044527474 -343.92802 0 1227600 -343.92802 -343.92802 -7.2291033e-07 -1.278337e-06 1.5438718e-07 -1.0447812e-06 -343.92802 0 1227667 -343.92802 -343.92802 4.2890003e-08 4.1629924e-07 4.2273111e-07 -7.1036034e-07 -343.92802 0 Loop time of 18.1924 on 1 procs for 850 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.921787473 -343.928023691 -343.928023691 Force two-norm initial, final = 1.36668 1.15596e-09 Force max component initial, final = 1.26844 8.73209e-10 Final line search alpha, max atom move = 1 8.73209e-10 Iterations, force evaluations = 850 1700 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.408 | 16.408 | 16.408 | 0.0 | 90.19 Neigh | 0.57205 | 0.57205 | 0.57205 | 0.0 | 3.14 Comm | 0.40992 | 0.40992 | 0.40992 | 0.0 | 2.25 Output | 0.00029826 | 0.00029826 | 0.00029826 | 0.0 | 0.00 Modify | 0.001785 | 0.001785 | 0.001785 | 0.0 | 0.01 Other | | 0.8 | | | 4.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5881 ave 5881 max 5881 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35823 ave 35823 max 35823 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35823 Ave neighs/atom = 308.819 Neighbor list builds = 88 Dangerous builds = 54 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1227667 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1227667 -344.07791 -344.07791 -247.70527 312.49622 46.966552 -1102.5786 -344.07791 0 1227700 -344.08458 -344.08458 3.839865 50.029068 -84.09742 45.587946 -344.08458 0 1227800 -344.08524 -344.08524 -2.9977126 -1.308448 -5.7768534 -1.9078365 -344.08524 0 1227900 -344.08526 -344.08526 -1.9057099 -0.98170352 -0.72035223 -4.0150738 -344.08526 0 1228000 -344.08526 -344.08526 -1.9555613 -2.6339049 -2.6847297 -0.54804932 -344.08526 0 1228100 -344.08526 -344.08526 -2.0524239 -4.1619288 -1.7557719 -0.239571 -344.08526 0 1228200 -344.08526 -344.08526 0.016802571 0.12890677 0.048254888 -0.12675394 -344.08526 0 1228300 -344.08526 -344.08526 -0.0012784571 -0.017201437 0.0083666928 0.0049993733 -344.08526 0 1228400 -344.08526 -344.08526 -0.0019324678 -0.001615007 -0.0022025477 -0.0019798485 -344.08526 0 1228420 -344.08526 -344.08526 -0.00045544777 -0.002549802 0.0014034008 -0.00021994209 -344.08526 0 Loop time of 16.2759 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 = -344.077905817 -344.085263155 -344.085263155 Force two-norm initial, final = 1.45947 4.21855e-06 Force max component initial, final = 1.35476 3.13127e-06 Final line search alpha, max atom move = 1 3.13127e-06 Iterations, force evaluations = 753 1506 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.561 | 14.561 | 14.561 | 0.0 | 89.46 Neigh | 0.65673 | 0.65673 | 0.65673 | 0.0 | 4.03 Comm | 0.39709 | 0.39709 | 0.39709 | 0.0 | 2.44 Output | 0.00032449 | 0.00032449 | 0.00032449 | 0.0 | 0.00 Modify | 0.0016274 | 0.0016274 | 0.0016274 | 0.0 | 0.01 Other | | 0.6593 | | | 4.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5881 ave 5881 max 5881 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35823 ave 35823 max 35823 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35823 Ave neighs/atom = 308.819 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 : 1228420 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1228420 -344.24233 -344.24233 -257.30894 290.3417 79.197602 -1141.4661 -344.24233 0 1228500 -344.25013 -344.25013 -8.7112496 -12.846826 36.449974 -49.736896 -344.25013 0 1228600 -344.25038 -344.25038 -1.9597114 -8.1768316 2.6942852 -0.39658787 -344.25038 0 1228700 -344.25038 -344.25038 -1.5836283 -1.5261136 -3.2240455 -0.00072589354 -344.25038 0 1228800 -344.25039 -344.25039 2.3738156 4.0401014 2.3592974 0.72204811 -344.25039 0 1228900 -344.25039 -344.25039 0.013145614 0.17504367 0.2057315 -0.34133833 -344.25039 0 1229000 -344.25039 -344.25039 -0.0050722806 -0.010780537 -0.0088888077 0.004452503 -344.25039 0 1229100 -344.25039 -344.25039 -0.00080251115 -0.0013538806 -0.0011408541 8.7201215e-05 -344.25039 0 1229200 -344.25039 -344.25039 7.7973054e-06 6.5442355e-06 2.2792019e-06 1.4568479e-05 -344.25039 0 1229300 -344.25039 -344.25039 1.7260501e-08 1.7046582e-08 2.65007e-08 8.2342211e-09 -344.25039 0 1229348 -344.25039 -344.25039 -6.0953665e-09 -1.4340318e-08 -1.5204407e-09 -2.4253407e-09 -344.25039 0 Loop time of 19.9264 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 = -344.242334898 -344.250385619 -344.250385619 Force two-norm initial, final = 1.50286 2.28358e-11 Force max component initial, final = 1.40207 1.76045e-11 Final line search alpha, max atom move = 1 1.76045e-11 Iterations, force evaluations = 928 1856 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.652 | 17.652 | 17.652 | 0.0 | 88.59 Neigh | 0.84886 | 0.84886 | 0.84886 | 0.0 | 4.26 Comm | 0.40472 | 0.40472 | 0.40472 | 0.0 | 2.03 Output | 0.0003593 | 0.0003593 | 0.0003593 | 0.0 | 0.00 Modify | 0.0019267 | 0.0019267 | 0.0019267 | 0.0 | 0.01 Other | | 1.018 | | | 5.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5873 ave 5873 max 5873 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35846 ave 35846 max 35846 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35846 Ave neighs/atom = 309.017 Neighbor list builds = 120 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 : 1229348 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1229348 -344.4073 -344.4073 -260.43558 247.67514 101.31784 -1130.2997 -344.4073 0 1229400 -344.41493 -344.41493 12.340896 10.443588 38.012506 -11.433407 -344.41493 0 1229500 -344.4153 -344.4153 3.5076113 -10.595986 -3.1780406 24.29686 -344.4153 0 1229600 -344.41531 -344.41531 1.1070438 1.9100795 1.0400828 0.37096921 -344.41531 0 1229700 -344.41532 -344.41532 0.16912823 0.33391487 1.7802729 -1.6068031 -344.41532 0 1229800 -344.41532 -344.41532 -0.33499758 -0.068904445 -0.75229216 -0.18379613 -344.41532 0 1229900 -344.41532 -344.41532 0.0073109439 -0.014207749 -0.02253874 0.058679321 -344.41532 0 1229945 -344.41532 -344.41532 -0.019638022 -0.025224362 -0.018653197 -0.015036507 -344.41532 0 Loop time of 13.6488 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 = -344.407300906 -344.41531648 -344.41531648 Force two-norm initial, final = 1.47948 5.37133e-05 Force max component initial, final = 1.38789 3.09561e-05 Final line search alpha, max atom move = 1 3.09561e-05 Iterations, force evaluations = 597 1194 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.53 | 11.53 | 11.53 | 0.0 | 84.48 Neigh | 1.24 | 1.24 | 1.24 | 0.0 | 9.08 Comm | 0.2756 | 0.2756 | 0.2756 | 0.0 | 2.02 Output | 0.00023532 | 0.00023532 | 0.00023532 | 0.0 | 0.00 Modify | 0.001286 | 0.001286 | 0.001286 | 0.0 | 0.01 Other | | 0.6018 | | | 4.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5881 ave 5881 max 5881 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35846 ave 35846 max 35846 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35846 Ave neighs/atom = 309.017 Neighbor list builds = 190 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 : 1229945 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1229945 -344.56318 -344.56318 -250.87395 172.52727 126.36905 -1051.5182 -344.56318 0 1230000 -344.57003 -344.57003 -3.1636237 -2.3137937 4.7090895 -11.886167 -344.57003 0 1230100 -344.57026 -344.57026 -0.56400427 -7.2522506 -0.34706624 5.9073041 -344.57026 0 1230200 -344.57026 -344.57026 -0.074345256 -0.76325125 -2.0547091 2.5949245 -344.57026 0 1230300 -344.57026 -344.57026 0.029122977 0.030520273 0.10369948 -0.04685082 -344.57026 0 1230400 -344.57026 -344.57026 -0.054140475 -0.17469569 -0.13288914 0.14516341 -344.57026 0 1230500 -344.57026 -344.57026 -0.00022261791 -0.020980125 -0.084005382 0.10431765 -344.57026 0 1230600 -344.57026 -344.57026 0.00019359238 0.0005912551 0.00096530573 -0.0009757837 -344.57026 0 1230623 -344.57026 -344.57026 -0.00043908497 -0.00024930817 -0.00036905576 -0.00069889097 -344.57026 0 Loop time of 14.7105 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 = -344.563175978 -344.570259316 -344.570259316 Force two-norm initial, final = 1.36793 1.23075e-06 Force max component initial, final = 1.29074 8.58051e-07 Final line search alpha, max atom move = 1 8.58051e-07 Iterations, force evaluations = 678 1356 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.758 | 12.758 | 12.758 | 0.0 | 86.73 Neigh | 0.941 | 0.941 | 0.941 | 0.0 | 6.40 Comm | 0.3688 | 0.3688 | 0.3688 | 0.0 | 2.51 Output | 0.00025797 | 0.00025797 | 0.00025797 | 0.0 | 0.00 Modify | 0.001425 | 0.001425 | 0.001425 | 0.0 | 0.01 Other | | 0.6411 | | | 4.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5880 ave 5880 max 5880 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35878 ave 35878 max 35878 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35878 Ave neighs/atom = 309.293 Neighbor list builds = 116 Dangerous builds = 66 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1230623 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1230623 -344.69916 -344.69916 -225.57951 79.09899 159.08922 -914.92674 -344.69916 0 1230700 -344.70441 -344.70441 -3.2030728 6.8005869 -17.227428 0.81762261 -344.70441 0 1230800 -344.70453 -344.70453 2.0773105 -1.2774147 -6.6330019 14.142348 -344.70453 0 1230900 -344.70454 -344.70454 0.30516888 -0.36539182 1.0445274 0.23637107 -344.70454 0 1231000 -344.70454 -344.70454 -0.092436969 -0.56484045 -0.092834823 0.38036437 -344.70454 0 1231100 -344.70454 -344.70454 0.040124963 -0.050278546 -0.0078623133 0.17851575 -344.70454 0 1231200 -344.70454 -344.70454 0.00064537527 0.004530989 0.0026861088 -0.005280972 -344.70454 0 1231300 -344.70454 -344.70454 -0.00036175469 -0.00057030615 -0.00047405778 -4.0900138e-05 -344.70454 0 1231384 -344.70454 -344.70454 -9.0501434e-06 -1.425188e-05 -1.5847342e-05 2.9487918e-06 -344.70454 0 Loop time of 16.3571 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 = -344.699163328 -344.704538186 -344.704538186 Force two-norm initial, final = 1.18786 2.643e-08 Force max component initial, final = 1.12274 1.9441e-08 Final line search alpha, max atom move = 1 1.9441e-08 Iterations, force evaluations = 761 1522 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.565 | 14.565 | 14.565 | 0.0 | 89.04 Neigh | 0.57783 | 0.57783 | 0.57783 | 0.0 | 3.53 Comm | 0.28698 | 0.28698 | 0.28698 | 0.0 | 1.75 Output | 0.00028491 | 0.00028491 | 0.00028491 | 0.0 | 0.00 Modify | 0.0016019 | 0.0016019 | 0.0016019 | 0.0 | 0.01 Other | | 0.9254 | | | 5.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5879 ave 5879 max 5879 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35886 ave 35886 max 35886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35886 Ave neighs/atom = 309.362 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 : 1231384 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1231384 -344.80461 -344.80461 -165.74085 -17.448552 210.77864 -690.55264 -344.80461 0 1231400 -344.80709 -344.80709 222.2486 286.97689 26.287849 353.48107 -344.80709 0 1231500 -344.80778 -344.80778 -14.455859 -11.101737 -23.269891 -8.995948 -344.80778 0 1231600 -344.80779 -344.80779 0.34994828 2.4947612 6.2454734 -7.6903897 -344.80779 0 1231700 -344.8078 -344.8078 0.41459398 -2.008405 1.5715597 1.6806272 -344.8078 0 1231800 -344.8078 -344.8078 0.046610921 -0.025109393 0.070759673 0.094182484 -344.8078 0 1231900 -344.8078 -344.8078 0.00031122846 0.00078101746 0.00067364403 -0.00052097609 -344.8078 0 1231902 -344.8078 -344.8078 -0.00059009705 -0.00051282983 -0.00070412811 -0.0005533332 -344.8078 0 Loop time of 11.1583 on 1 procs for 518 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -344.804613461 -344.807795147 -344.807795147 Force two-norm initial, final = 0.920014 1.34941e-06 Force max component initial, final = 0.84719 8.63593e-07 Final line search alpha, max atom move = 1 8.63593e-07 Iterations, force evaluations = 518 1036 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.8486 | 9.8486 | 9.8486 | 0.0 | 88.26 Neigh | 0.61952 | 0.61952 | 0.61952 | 0.0 | 5.55 Comm | 0.27448 | 0.27448 | 0.27448 | 0.0 | 2.46 Output | 0.00024033 | 0.00024033 | 0.00024033 | 0.0 | 0.00 Modify | 0.0010686 | 0.0010686 | 0.0010686 | 0.0 | 0.01 Other | | 0.4144 | | | 3.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5878 ave 5878 max 5878 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35918 ave 35918 max 35918 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35918 Ave neighs/atom = 309.638 Neighbor list builds = 82 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 : 1231902 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1231902 -344.87113 -344.87113 -96.159729 -129.75722 263.87675 -422.59872 -344.87113 0 1232000 -344.8724 -344.8724 -1.6480513 11.261356 -22.1259 5.9203902 -344.8724 0 1232100 -344.87241 -344.87241 -2.2234472 -4.35997 -0.97922106 -1.3311505 -344.87241 0 1232200 -344.87241 -344.87241 0.056598374 -0.11064725 -0.24383256 0.52427493 -344.87241 0 1232300 -344.87241 -344.87241 0.35047012 0.43482417 0.14982053 0.46676565 -344.87241 0 1232400 -344.87241 -344.87241 0.071136665 -0.052781572 -0.035166288 0.30135785 -344.87241 0 1232500 -344.87241 -344.87241 -0.030358697 -0.10227072 -0.03632161 0.047516242 -344.87241 0 1232600 -344.87241 -344.87241 -0.030680307 -0.014360368 -0.032141846 -0.045538707 -344.87241 0 1232700 -344.87241 -344.87241 7.4990063e-07 6.1607424e-07 1.0948452e-06 5.3878241e-07 -344.87241 0 1232800 -344.87241 -344.87241 -2.6775731e-09 -2.012181e-08 6.7595011e-09 5.3295894e-09 -344.87241 0 1232883 -344.87241 -344.87241 2.7807064e-09 -2.3484454e-09 5.9775146e-10 1.0092813e-08 -344.87241 0 Loop time of 20.756 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 = -344.871131637 -344.872409693 -344.872409693 Force two-norm initial, final = 0.650595 1.63301e-11 Force max component initial, final = 0.518362 1.23811e-11 Final line search alpha, max atom move = 1 1.23811e-11 Iterations, force evaluations = 981 1962 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.62 | 18.62 | 18.62 | 0.0 | 89.71 Neigh | 0.58196 | 0.58196 | 0.58196 | 0.0 | 2.80 Comm | 0.44949 | 0.44949 | 0.44949 | 0.0 | 2.17 Output | 0.00031757 | 0.00031757 | 0.00031757 | 0.0 | 0.00 Modify | 0.0020528 | 0.0020528 | 0.0020528 | 0.0 | 0.01 Other | | 1.102 | | | 5.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5861 ave 5861 max 5861 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35954 ave 35954 max 35954 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35954 Ave neighs/atom = 309.948 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 : 1232883 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1232883 -344.89526 -344.89526 -38.376576 -261.50361 296.75441 -150.38052 -344.89526 0 1232900 -344.89548 -344.89548 -16.332741 -10.533478 -19.805234 -18.659513 -344.89548 0 1233000 -344.89551 -344.89551 -0.31973237 0.0023355647 -0.26677041 -0.69476226 -344.89551 0 1233100 -344.89551 -344.89551 -1.5944517 1.8614615 -1.1046411 -5.5401755 -344.89551 0 1233200 -344.89551 -344.89551 0.51182515 1.0578565 0.41632567 0.061293312 -344.89551 0 1233300 -344.89551 -344.89551 -0.0024286776 -0.02129536 -0.011571578 0.025580906 -344.89551 0 1233324 -344.89551 -344.89551 0.0021905126 0.0018212035 0.0068031512 -0.0020528171 -344.89551 0 Loop time of 9.39512 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 = -344.895259173 -344.895513239 -344.895513239 Force two-norm initial, final = 0.522631 1.0725e-05 Force max component initial, final = 0.363962 8.34179e-06 Final line search alpha, max atom move = 1 8.34179e-06 Iterations, force evaluations = 441 882 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.3676 | 8.3676 | 8.3676 | 0.0 | 89.06 Neigh | 0.31736 | 0.31736 | 0.31736 | 0.0 | 3.38 Comm | 0.1896 | 0.1896 | 0.1896 | 0.0 | 2.02 Output | 0.00018263 | 0.00018263 | 0.00018263 | 0.0 | 0.00 Modify | 0.00093865 | 0.00093865 | 0.00093865 | 0.0 | 0.01 Other | | 0.5194 | | | 5.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5886 ave 5886 max 5886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35990 ave 35990 max 35990 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35990 Ave neighs/atom = 310.259 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 : 1233324 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1233324 -344.87953 -344.87953 27.220182 -358.27454 319.96892 119.96617 -344.87953 0 1233400 -344.87975 -344.87975 3.6405495 10.150571 14.55403 -13.782953 -344.87975 0 1233500 -344.87975 -344.87975 -0.30942291 -1.2559216 -0.99081872 1.3184716 -344.87975 0 1233600 -344.87975 -344.87975 0.46654739 0.59186936 0.6243959 0.18337691 -344.87975 0 1233700 -344.87975 -344.87975 0.32484433 0.71408947 0.0081521067 0.25229141 -344.87975 0 1233800 -344.87975 -344.87975 -0.14193795 -0.10631612 -0.20976959 -0.10972813 -344.87975 0 1233900 -344.87975 -344.87975 -0.057487776 -0.049214329 -0.083991577 -0.039257421 -344.87975 0 1234000 -344.87975 -344.87975 -0.021708655 -0.020814671 -0.02957362 -0.014737674 -344.87975 0 1234100 -344.87975 -344.87975 -0.00095304283 0.00043009129 0.00068918089 -0.0039784007 -344.87975 0 1234200 -344.87975 -344.87975 -6.3375994e-06 1.640453e-06 -1.4006419e-05 -6.6468324e-06 -344.87975 0 1234300 -344.87975 -344.87975 -4.6919928e-08 6.3884784e-08 -1.7230289e-07 -3.234168e-08 -344.87975 0 1234317 -344.87975 -344.87975 7.5183102e-09 1.5887404e-08 4.2236126e-09 2.4439135e-09 -344.87975 0 Loop time of 20.8798 on 1 procs for 993 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -344.879526439 -344.879754091 -344.879754091 Force two-norm initial, final = 0.609102 2.6763e-11 Force max component initial, final = 0.439398 1.94905e-11 Final line search alpha, max atom move = 1 1.94905e-11 Iterations, force evaluations = 993 1986 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.129 | 19.129 | 19.129 | 0.0 | 91.61 Neigh | 0.29654 | 0.29654 | 0.29654 | 0.0 | 1.42 Comm | 0.42816 | 0.42816 | 0.42816 | 0.0 | 2.05 Output | 0.00039029 | 0.00039029 | 0.00039029 | 0.0 | 0.00 Modify | 0.0020788 | 0.0020788 | 0.0020788 | 0.0 | 0.01 Other | | 1.024 | | | 4.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5895 ave 5895 max 5895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35970 ave 35970 max 35970 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35970 Ave neighs/atom = 310.086 Neighbor list builds = 48 Dangerous builds = 25 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1234317 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1234317 -344.83176 -344.83176 66.79557 -443.03908 331.38285 312.04294 -344.83176 0 1234400 -344.83256 -344.83256 1.1444088 -0.87562301 17.957465 -13.648616 -344.83256 0 1234500 -344.83257 -344.83257 1.9145453 2.9279658 -1.9980905 4.8137607 -344.83257 0 1234600 -344.83257 -344.83257 -0.20239149 -0.24711961 -0.71909046 0.35903558 -344.83257 0 1234700 -344.83257 -344.83257 -0.014576566 0.020295767 -0.01607441 -0.047951055 -344.83257 0 1234742 -344.83257 -344.83257 0.00070220528 0.0095115824 -0.014707183 0.0073022164 -344.83257 0 Loop time of 9.19152 on 1 procs for 425 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -344.831757065 -344.832571376 -344.832571376 Force two-norm initial, final = 0.788058 2.76114e-05 Force max component initial, final = 0.543371 1.80347e-05 Final line search alpha, max atom move = 1 1.80347e-05 Iterations, force evaluations = 425 850 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.0027 | 8.0027 | 8.0027 | 0.0 | 87.07 Neigh | 0.46501 | 0.46501 | 0.46501 | 0.0 | 5.06 Comm | 0.20611 | 0.20611 | 0.20611 | 0.0 | 2.24 Output | 0.00014687 | 0.00014687 | 0.00014687 | 0.0 | 0.00 Modify | 0.00085759 | 0.00085759 | 0.00085759 | 0.0 | 0.01 Other | | 0.5167 | | | 5.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5886 ave 5886 max 5886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35966 ave 35966 max 35966 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35966 Ave neighs/atom = 310.052 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 : 1234742 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1234742 -344.7624 -344.7624 103.71962 -471.2471 322.80252 459.60344 -344.7624 0 1234800 -344.7639 -344.7639 -11.854497 5.5156128 -39.187425 -1.8916803 -344.7639 0 1234900 -344.76395 -344.76395 0.89199461 0.49691262 1.3227671 0.85630412 -344.76395 0 1235000 -344.76395 -344.76395 -0.48844623 -0.88407418 -0.38092015 -0.20034438 -344.76395 0 1235094 -344.76395 -344.76395 0.0040063618 0.016738448 0.0021565174 -0.0068758799 -344.76395 0 Loop time of 7.80882 on 1 procs for 352 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -344.762403809 -344.763949033 -344.763949033 Force two-norm initial, final = 0.915574 4.03292e-05 Force max component initial, final = 0.57801 2.05398e-05 Final line search alpha, max atom move = 1 2.05398e-05 Iterations, force evaluations = 352 704 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.7478 | 6.7478 | 6.7478 | 0.0 | 86.41 Neigh | 0.46335 | 0.46335 | 0.46335 | 0.0 | 5.93 Comm | 0.18295 | 0.18295 | 0.18295 | 0.0 | 2.34 Output | 0.00010896 | 0.00010896 | 0.00010896 | 0.0 | 0.00 Modify | 0.00076485 | 0.00076485 | 0.00076485 | 0.0 | 0.01 Other | | 0.4139 | | | 5.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5886 ave 5886 max 5886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35946 ave 35946 max 35946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35946 Ave neighs/atom = 309.879 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 : 1235094 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1235094 -344.68247 -344.68247 131.83749 -455.65054 304.6419 546.52113 -344.68247 0 1235100 -344.68387 -344.68387 -40.212818 9.7637613 -41.16491 -89.237306 -344.68387 0 1235200 -344.68448 -344.68448 -28.542431 6.2222626 -61.710068 -30.139487 -344.68448 0 1235300 -344.68449 -344.68449 -0.71066099 -3.8294453 -2.8017976 4.4992599 -344.68449 0 1235400 -344.68449 -344.68449 -0.22575668 -0.20806281 -0.17378095 -0.29542627 -344.68449 0 1235500 -344.68449 -344.68449 -0.0043110545 0.046878021 -0.20810912 0.14829794 -344.68449 0 1235600 -344.68449 -344.68449 -0.06551556 -0.075690753 -0.051543494 -0.069312434 -344.68449 0 1235700 -344.68449 -344.68449 5.516019e-05 0.0049023048 0.0012760422 -0.0060128665 -344.68449 0 1235800 -344.68449 -344.68449 0.00016500619 0.00017306923 0.00015464212 0.00016730722 -344.68449 0 1235900 -344.68449 -344.68449 -7.0298163e-07 -1.0787798e-06 -1.7305191e-06 7.0035396e-07 -344.68449 0 1236000 -344.68449 -344.68449 9.8455338e-10 2.0994657e-09 1.0466697e-09 -1.9247528e-10 -344.68449 0 1236032 -344.68449 -344.68449 3.2087726e-10 -4.0706112e-10 2.2503966e-10 1.1446532e-09 -344.68449 0 Loop time of 20.0038 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 = -344.682472914 -344.684490452 -344.684490452 Force two-norm initial, final = 0.97041 2.40451e-12 Force max component initial, final = 0.670413 1.40399e-12 Final line search alpha, max atom move = 1 1.40399e-12 Iterations, force evaluations = 938 1876 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.225 | 18.225 | 18.225 | 0.0 | 91.11 Neigh | 0.52317 | 0.52317 | 0.52317 | 0.0 | 2.62 Comm | 0.37455 | 0.37455 | 0.37455 | 0.0 | 1.87 Output | 0.00038099 | 0.00038099 | 0.00038099 | 0.0 | 0.00 Modify | 0.022289 | 0.022289 | 0.022289 | 0.0 | 0.11 Other | | 0.858 | | | 4.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5878 ave 5878 max 5878 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35918 ave 35918 max 35918 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35918 Ave neighs/atom = 309.638 Neighbor list builds = 85 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 : 1236032 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1236032 -344.60167 -344.60167 139.50189 -423.54534 269.12225 572.92875 -344.60167 0 1236100 -344.60369 -344.60369 5.8473324 5.2919694 -0.90932807 13.159356 -344.60369 0 1236200 -344.60376 -344.60376 -1.6070744 -3.9126437 -0.73034622 -0.17823319 -344.60376 0 1236300 -344.60376 -344.60376 0.27973998 0.5384506 0.22921605 0.071553291 -344.60376 0 1236400 -344.60376 -344.60376 0.072043488 -0.11115824 0.04131765 0.28597106 -344.60376 0 1236500 -344.60376 -344.60376 0.019358488 0.73010203 0.2926781 -0.96470467 -344.60376 0 1236600 -344.60376 -344.60376 -0.020325288 0.031885351 0.035502469 -0.12836368 -344.60376 0 1236700 -344.60376 -344.60376 0.0020688866 0.0038392175 0.003988445 -0.0016210026 -344.60376 0 1236800 -344.60376 -344.60376 -2.6381246e-07 7.4571529e-06 1.66168e-05 -2.486539e-05 -344.60376 0 1236863 -344.60376 -344.60376 -1.9597239e-09 3.7313874e-09 -1.8758858e-09 -7.7346734e-09 -344.60376 0 Loop time of 17.7883 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 = -344.601666317 -344.603757598 -344.603757598 Force two-norm initial, final = 0.956427 2.32578e-11 Force max component initial, final = 0.702904 9.48838e-12 Final line search alpha, max atom move = 1 9.48838e-12 Iterations, force evaluations = 831 1662 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.986 | 15.986 | 15.986 | 0.0 | 89.87 Neigh | 0.56863 | 0.56863 | 0.56863 | 0.0 | 3.20 Comm | 0.36041 | 0.36041 | 0.36041 | 0.0 | 2.03 Output | 0.00035977 | 0.00035977 | 0.00035977 | 0.0 | 0.00 Modify | 0.0017388 | 0.0017388 | 0.0017388 | 0.0 | 0.01 Other | | 0.8713 | | | 4.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5887 ave 5887 max 5887 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35906 ave 35906 max 35906 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35906 Ave neighs/atom = 309.534 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 : 1236863 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1236863 -344.52798 -344.52798 126.56382 -375.69364 228.16336 527.22173 -344.52798 0 1236900 -344.52961 -344.52961 19.254583 32.711586 4.3821318 20.67003 -344.52961 0 1237000 -344.52971 -344.52971 -0.21582189 -7.9060397 5.7244719 1.5341021 -344.52971 0 1237100 -344.52971 -344.52971 0.83412729 1.5935479 1.3308597 -0.42202579 -344.52971 0 1237200 -344.52971 -344.52971 -0.018780293 -0.2733586 -0.19653345 0.41355117 -344.52971 0 1237300 -344.52971 -344.52971 0.28207801 0.35517995 0.19670064 0.29435345 -344.52971 0 1237400 -344.52971 -344.52971 -0.072951451 -0.16891493 -0.18456313 0.13462371 -344.52971 0 1237500 -344.52971 -344.52971 0.00086807757 -0.0071591516 0.0030069105 0.0067564739 -344.52971 0 1237600 -344.52971 -344.52971 0.017350004 0.014562693 0.0027371256 0.034750193 -344.52971 0 1237700 -344.52971 -344.52971 -0.0008817992 -0.010467395 -0.005621422 0.013443419 -344.52971 0 1237776 -344.52971 -344.52971 4.4624278e-06 4.8644564e-05 2.6637398e-05 -6.1894678e-05 -344.52971 0 Loop time of 19.5369 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 = linesearch alpha is zero Energy initial, next-to-last, final = -344.527976684 -344.529710581 -344.529710581 Force two-norm initial, final = 0.862858 1.91584e-06 Force max component initial, final = 0.646927 3.84735e-07 Final line search alpha, max atom move = 0.5 1.92368e-07 Iterations, force evaluations = 913 1826 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.436 | 17.436 | 17.436 | 0.0 | 89.25 Neigh | 0.60237 | 0.60237 | 0.60237 | 0.0 | 3.08 Comm | 0.35706 | 0.35706 | 0.35706 | 0.0 | 1.83 Output | 0.00034213 | 0.00034213 | 0.00034213 | 0.0 | 0.00 Modify | 0.0019374 | 0.0019374 | 0.0019374 | 0.0 | 0.01 Other | | 1.139 | | | 5.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5889 ave 5889 max 5889 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35870 ave 35870 max 35870 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35870 Ave neighs/atom = 309.224 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 : 1237776 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1237776 -344.46698 -344.46698 116.23666 -288.93464 183.66308 453.98153 -344.46698 0 1237800 -344.4681 -344.4681 -3.1105928 15.911298 -14.484852 -10.758225 -344.4681 0 1237900 -344.46823 -344.46823 -2.433996 -2.9083756 -0.040994925 -4.3526175 -344.46823 0 1238000 -344.46823 -344.46823 0.08507903 0.14413116 0.97240025 -0.86129432 -344.46823 0 1238100 -344.46823 -344.46823 -0.23263705 -0.25154491 -0.36864479 -0.077721456 -344.46823 0 1238200 -344.46823 -344.46823 -0.29487596 -0.71307827 -0.34158276 0.17003315 -344.46823 0 1238300 -344.46823 -344.46823 0.0023717733 0.0044103805 0.0047647415 -0.0020598021 -344.46823 0 1238400 -344.46823 -344.46823 0.00074177847 0.0014431098 0.0010353522 -0.00025312654 -344.46823 0 1238500 -344.46823 -344.46823 -5.2122975e-06 -0.00045060508 -0.0003364109 0.00077137909 -344.46823 0 1238600 -344.46823 -344.46823 -7.2880819e-08 -6.5870652e-08 3.0120516e-08 -1.8289232e-07 -344.46823 0 1238700 -344.46823 -344.46823 2.6818685e-09 -6.003236e-10 7.8791208e-09 7.6680816e-10 -344.46823 0 1238768 -344.46823 -344.46823 -1.2051199e-09 -1.545645e-09 -5.3325434e-10 -1.5364604e-09 -344.46823 0 Loop time of 20.8819 on 1 procs for 992 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -344.466979305 -344.468228674 -344.468228674 Force two-norm initial, final = 0.715173 3.39588e-12 Force max component initial, final = 0.557132 1.89747e-12 Final line search alpha, max atom move = 1 1.89747e-12 Iterations, force evaluations = 992 1984 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.991 | 18.991 | 18.991 | 0.0 | 90.95 Neigh | 0.42111 | 0.42111 | 0.42111 | 0.0 | 2.02 Comm | 0.47694 | 0.47694 | 0.47694 | 0.0 | 2.28 Output | 0.00037241 | 0.00037241 | 0.00037241 | 0.0 | 0.00 Modify | 0.038811 | 0.038811 | 0.038811 | 0.0 | 0.19 Other | | 0.9532 | | | 4.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5889 ave 5889 max 5889 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35878 ave 35878 max 35878 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35878 Ave neighs/atom = 309.293 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 : 1238768 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1238768 -344.42274 -344.42274 79.191936 -209.01689 127.43038 319.16231 -344.42274 0 1238800 -344.42332 -344.42332 -3.1213053 -9.7582906 12.113968 -11.719593 -344.42332 0 1238900 -344.42338 -344.42338 -2.098851 -0.56287372 -1.3124143 -4.4212649 -344.42338 0 1239000 -344.42338 -344.42338 -0.98695987 0.27340828 -0.36932037 -2.8649675 -344.42338 0 1239100 -344.42338 -344.42338 1.6129195 1.4929754 1.6558892 1.689894 -344.42338 0 1239200 -344.42338 -344.42338 -0.084388608 0.015349093 -0.56278594 0.29427102 -344.42338 0 1239300 -344.42338 -344.42338 0.0043723856 -0.014213277 0.073266615 -0.045936181 -344.42338 0 1239400 -344.42338 -344.42338 0.023540026 -0.044472262 0.058579617 0.056512723 -344.42338 0 1239500 -344.42338 -344.42338 0.0053871732 0.00033292054 -0.022373264 0.038201863 -344.42338 0 1239600 -344.42338 -344.42338 0.0062637628 0.0088189729 -0.0060146593 0.015986975 -344.42338 0 1239700 -344.42338 -344.42338 -0.0024122519 -0.0035318952 -0.00047767896 -0.0032271815 -344.42338 0 1239800 -344.42338 -344.42338 0.0014673461 0.0033503956 -0.0007183352 0.0017699777 -344.42338 0 1239900 -344.42338 -344.42338 -8.3797171e-08 -1.3971043e-05 -5.2113029e-06 1.8930954e-05 -344.42338 0 1240000 -344.42338 -344.42338 -2.5052963e-09 -1.4485802e-08 -5.1199073e-10 7.4819044e-09 -344.42338 0 1240056 -344.42338 -344.42338 -6.4821135e-09 4.2340325e-09 -5.0067954e-09 -1.8673577e-08 -344.42338 0 Loop time of 27.2527 on 1 procs for 1288 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -344.422744852 -344.423378333 -344.423378333 Force two-norm initial, final = 0.5066 2.81825e-11 Force max component initial, final = 0.391709 2.29169e-11 Final line search alpha, max atom move = 1 2.29169e-11 Iterations, force evaluations = 1288 2576 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.83 | 24.83 | 24.83 | 0.0 | 91.11 Neigh | 0.56333 | 0.56333 | 0.56333 | 0.0 | 2.07 Comm | 0.59886 | 0.59886 | 0.59886 | 0.0 | 2.20 Output | 0.00050688 | 0.00050688 | 0.00050688 | 0.0 | 0.00 Modify | 0.023011 | 0.023011 | 0.023011 | 0.0 | 0.08 Other | | 1.237 | | | 4.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5889 ave 5889 max 5889 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35874 ave 35874 max 35874 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35874 Ave neighs/atom = 309.259 Neighbor list builds = 81 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 : 1240056 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1240056 -344.39766 -344.39766 37.424918 -124.31876 64.519157 172.07436 -344.39766 0 1240100 -344.39786 -344.39786 11.563795 13.850565 4.3304048 16.510416 -344.39786 0 1240200 -344.39787 -344.39787 0.15964687 0.48168264 0.36035755 -0.36309958 -344.39787 0 1240300 -344.39787 -344.39787 -0.77643996 -0.89668224 -0.28681457 -1.1458231 -344.39787 0 1240400 -344.39787 -344.39787 -0.57966864 -1.757162 -0.11302971 0.13118578 -344.39787 0 1240500 -344.39787 -344.39787 -0.01298134 -0.039783975 -0.035344901 0.036184856 -344.39787 0 1240600 -344.39787 -344.39787 0.033688437 0.002176124 0.015198049 0.083691138 -344.39787 0 1240700 -344.39787 -344.39787 0.0027928042 0.0032726205 0.0031913532 0.0019144391 -344.39787 0 1240800 -344.39787 -344.39787 0.00011221898 0.00012871563 0.00017589248 3.2048816e-05 -344.39787 0 1240900 -344.39787 -344.39787 3.0519164e-09 5.4160608e-09 3.2513978e-09 4.8829057e-10 -344.39787 0 1241000 -344.39787 -344.39787 -3.133001e-09 -3.5118725e-08 8.9138574e-09 1.6805864e-08 -344.39787 0 1241043 -344.39787 -344.39787 -1.0154897e-10 5.758975e-10 -1.8496437e-09 9.6909932e-10 -344.39787 0 Loop time of 20.7702 on 1 procs for 987 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -344.397662299 -344.397866993 -344.397866993 Force two-norm initial, final = 0.279965 5.67503e-12 Force max component initial, final = 0.211205 2.27028e-12 Final line search alpha, max atom move = 1 2.27028e-12 Iterations, force evaluations = 987 1974 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.184 | 19.184 | 19.184 | 0.0 | 92.36 Neigh | 0.31798 | 0.31798 | 0.31798 | 0.0 | 1.53 Comm | 0.38712 | 0.38712 | 0.38712 | 0.0 | 1.86 Output | 0.00037479 | 0.00037479 | 0.00037479 | 0.0 | 0.00 Modify | 0.022519 | 0.022519 | 0.022519 | 0.0 | 0.11 Other | | 0.858 | | | 4.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5889 ave 5889 max 5889 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35858 ave 35858 max 35858 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35858 Ave neighs/atom = 309.121 Neighbor list builds = 56 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 : 1241043 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1241043 -344.3931 -344.3931 6.1906003 -23.043001 12.040534 29.574267 -344.3931 0 1241100 -344.39312 -344.39312 -2.3084688 -3.4784182 1.2617653 -4.7087535 -344.39312 0 1241200 -344.39312 -344.39312 0.58831947 0.42482434 0.33131349 1.0088206 -344.39312 0 1241300 -344.39312 -344.39312 -0.081666166 -0.084604392 -0.06137769 -0.099016415 -344.39312 0 1241400 -344.39312 -344.39312 -0.3384944 -0.39485171 -0.32418135 -0.29645013 -344.39312 0 1241500 -344.39312 -344.39312 0.0021143885 -0.030239295 0.0060599046 0.030522556 -344.39312 0 1241600 -344.39312 -344.39312 0.00054560831 0.00078112572 0.00020012849 0.00065557071 -344.39312 0 1241700 -344.39312 -344.39312 3.3463548e-06 1.4560604e-06 1.4967515e-05 -6.3845108e-06 -344.39312 0 1241743 -344.39312 -344.39312 2.1835665e-05 2.4991035e-05 3.1768972e-05 8.746987e-06 -344.39312 0 Loop time of 14.6596 on 1 procs for 700 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -344.393100538 -344.393118658 -344.393118658 Force two-norm initial, final = 0.0519942 5.14224e-08 Force max component initial, final = 0.0363012 3.89951e-08 Final line search alpha, max atom move = 1 3.89951e-08 Iterations, force evaluations = 700 1400 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.631 | 13.631 | 13.631 | 0.0 | 92.99 Neigh | 0.03414 | 0.03414 | 0.03414 | 0.0 | 0.23 Comm | 0.23986 | 0.23986 | 0.23986 | 0.0 | 1.64 Output | 0.00025201 | 0.00025201 | 0.00025201 | 0.0 | 0.00 Modify | 0.021902 | 0.021902 | 0.021902 | 0.0 | 0.15 Other | | 0.732 | | | 4.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5881 ave 5881 max 5881 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35854 ave 35854 max 35854 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35854 Ave neighs/atom = 309.086 Neighbor list builds = 12 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1241743 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1241743 -344.40919 -344.40919 -33.401212 68.7416 -42.363205 -126.58203 -344.40919 0 1241800 -344.40929 -344.40929 5.7535034 6.7122377 12.42393 -1.8756577 -344.40929 0 1241900 -344.40929 -344.40929 -0.53422474 -0.67742851 0.69891268 -1.6241584 -344.40929 0 1242000 -344.40929 -344.40929 -0.67140823 -0.82890885 -0.37281171 -0.81250413 -344.40929 0 1242100 -344.40929 -344.40929 -0.078086055 -0.05451976 -0.24104954 0.061311134 -344.40929 0 1242200 -344.40929 -344.40929 0.014022046 0.0093769807 0.037639572 -0.0049504139 -344.40929 0 1242300 -344.40929 -344.40929 0.005216673 -0.0067083363 0.0033470711 0.019011284 -344.40929 0 1242370 -344.40929 -344.40929 -3.7076128e-05 -0.00017448651 -6.5629539e-05 0.00012888766 -344.40929 0 Loop time of 13.2005 on 1 procs for 627 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -344.409194006 -344.409288025 -344.409288025 Force two-norm initial, final = 0.189162 5.22742e-07 Force max component initial, final = 0.155375 2.1416e-07 Final line search alpha, max atom move = 1 2.1416e-07 Iterations, force evaluations = 627 1254 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.133 | 12.133 | 12.133 | 0.0 | 91.92 Neigh | 0.14013 | 0.14013 | 0.14013 | 0.0 | 1.06 Comm | 0.29348 | 0.29348 | 0.29348 | 0.0 | 2.22 Output | 0.00023675 | 0.00023675 | 0.00023675 | 0.0 | 0.00 Modify | 0.0014184 | 0.0014184 | 0.0014184 | 0.0 | 0.01 Other | | 0.6318 | | | 4.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5881 ave 5881 max 5881 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35838 ave 35838 max 35838 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35838 Ave neighs/atom = 308.948 Neighbor list builds = 22 Dangerous builds = 13 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1242370 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1242370 -344.44528 -344.44528 -58.711902 171.82401 -95.38557 -252.57415 -344.44528 0 1242400 -344.44567 -344.44567 -12.868515 3.7385981 -27.989776 -14.354367 -344.44567 0 1242500 -344.44569 -344.44569 -0.98551811 -2.0276177 -1.1833568 0.25442013 -344.44569 0 1242600 -344.44569 -344.44569 -0.51060179 -0.40299846 -0.33200242 -0.79680448 -344.44569 0 1242700 -344.44569 -344.44569 0.60711038 0.81256289 0.68297606 0.32579217 -344.44569 0 1242800 -344.44569 -344.44569 -0.039898748 -0.043639581 0.043682363 -0.11973903 -344.44569 0 1242900 -344.44569 -344.44569 0.0025356672 -0.0014781062 0.0031480012 0.0059371065 -344.44569 0 1243000 -344.44569 -344.44569 -0.0014754629 -0.0023774612 4.9562658e-05 -0.0020984901 -344.44569 0 1243100 -344.44569 -344.44569 -1.619197e-05 0.001260385 0.002339655 -0.0036486159 -344.44569 0 1243200 -344.44569 -344.44569 -2.3253848e-08 -1.3325383e-07 6.7977061e-08 -4.4847776e-09 -344.44569 0 1243253 -344.44569 -344.44569 -5.2949247e-08 -8.8822851e-08 -1.2479939e-08 -5.7544952e-08 -344.44569 0 Loop time of 18.3804 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 = -344.445282662 -344.445690287 -344.445690287 Force two-norm initial, final = 0.402929 1.33747e-10 Force max component initial, final = 0.310015 1.09005e-10 Final line search alpha, max atom move = 1 1.09005e-10 Iterations, force evaluations = 883 1766 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.878 | 16.878 | 16.878 | 0.0 | 91.82 Neigh | 0.22306 | 0.22306 | 0.22306 | 0.0 | 1.21 Comm | 0.32931 | 0.32931 | 0.32931 | 0.0 | 1.79 Output | 0.00035357 | 0.00035357 | 0.00035357 | 0.0 | 0.00 Modify | 0.0018938 | 0.0018938 | 0.0018938 | 0.0 | 0.01 Other | | 0.9482 | | | 5.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5872 ave 5872 max 5872 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35858 ave 35858 max 35858 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35858 Ave neighs/atom = 309.121 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 : 1243253 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1243253 -344.49935 -344.49935 -88.510075 254.20436 -147.5118 -372.22279 -344.49935 0 1243300 -344.50021 -344.50021 9.5292327 5.108658 13.399402 10.079638 -344.50021 0 1243400 -344.50025 -344.50025 0.4249134 1.515947 -3.3559401 3.1147333 -344.50025 0 1243500 -344.50025 -344.50025 -1.1510066 -1.7307677 -2.6885731 0.96632115 -344.50025 0 1243600 -344.50025 -344.50025 -0.019525509 -0.027103793 -0.078789011 0.047316276 -344.50025 0 1243700 -344.50025 -344.50025 -0.0038583714 0.0049558448 -0.0028113139 -0.013719645 -344.50025 0 1243800 -344.50025 -344.50025 0.0022707422 0.0025234442 -0.025140295 0.029429078 -344.50025 0 1243822 -344.50025 -344.50025 -0.036827339 -0.0294136 -0.04695558 -0.034112836 -344.50025 0 Loop time of 12.1133 on 1 procs for 569 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -344.499353122 -344.500252304 -344.500252304 Force two-norm initial, final = 0.59703 8.81652e-05 Force max component initial, final = 0.456845 5.76297e-05 Final line search alpha, max atom move = 1 5.76297e-05 Iterations, force evaluations = 569 1138 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.822 | 10.822 | 10.822 | 0.0 | 89.34 Neigh | 0.42546 | 0.42546 | 0.42546 | 0.0 | 3.51 Comm | 0.27173 | 0.27173 | 0.27173 | 0.0 | 2.24 Output | 0.00021482 | 0.00021482 | 0.00021482 | 0.0 | 0.00 Modify | 0.0011921 | 0.0011921 | 0.0011921 | 0.0 | 0.01 Other | | 0.593 | | | 4.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5879 ave 5879 max 5879 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35846 ave 35846 max 35846 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35846 Ave neighs/atom = 309.017 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 : 1243822 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1243822 -344.56804 -344.56804 -105.51039 344.48076 -192.5405 -468.47142 -344.56804 0 1243900 -344.56948 -344.56948 6.68136 -19.97066 43.381678 -3.3669374 -344.56948 0 1244000 -344.56951 -344.56951 -1.1938323 -3.5822178 -0.077601072 0.078321917 -344.56951 0 1244100 -344.56951 -344.56951 -0.97678217 -1.2394576 -1.2198821 -0.47100678 -344.56951 0 1244200 -344.56951 -344.56951 -0.22699932 -0.28725129 -0.18539557 -0.20835111 -344.56951 0 1244300 -344.56951 -344.56951 0.038155296 -0.13400884 0.73638244 -0.48790771 -344.56951 0 1244400 -344.56951 -344.56951 -0.085548515 0.0063041343 0.043580476 -0.30653016 -344.56951 0 1244493 -344.56951 -344.56951 0.0027186764 0.04760625 -0.031470743 -0.0079794772 -344.56951 0 Loop time of 14.5488 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 = -344.568038991 -344.569512076 -344.569512076 Force two-norm initial, final = 0.76994 7.21393e-05 Force max component initial, final = 0.574915 5.84013e-05 Final line search alpha, max atom move = 1 5.84013e-05 Iterations, force evaluations = 671 1342 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.006 | 13.006 | 13.006 | 0.0 | 89.39 Neigh | 0.59933 | 0.59933 | 0.59933 | 0.0 | 4.12 Comm | 0.27335 | 0.27335 | 0.27335 | 0.0 | 1.88 Output | 0.0002203 | 0.0002203 | 0.0002203 | 0.0 | 0.00 Modify | 0.0014639 | 0.0014639 | 0.0014639 | 0.0 | 0.01 Other | | 0.6688 | | | 4.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5878 ave 5878 max 5878 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35886 ave 35886 max 35886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35886 Ave neighs/atom = 309.362 Neighbor list builds = 98 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 : 1244493 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1244493 -344.64668 -344.64668 -135.79072 385.44748 -241.62834 -551.19131 -344.64668 0 1244500 -344.64798 -344.64798 5.1341218 19.989541 11.288312 -15.875487 -344.64798 0 1244600 -344.6486 -344.6486 2.4359695 -5.3883361 6.1704753 6.5257694 -344.6486 0 1244700 -344.64861 -344.64861 -0.57299308 3.6168401 -1.004296 -4.3315234 -344.64861 0 1244800 -344.64861 -344.64861 -0.21746934 -0.19790999 0.53719879 -0.99169681 -344.64861 0 1244900 -344.64861 -344.64861 0.0021142821 -0.013845771 0.044008858 -0.02382024 -344.64861 0 1245000 -344.64861 -344.64861 -4.6891218e-07 -2.0682271e-06 1.4003888e-08 6.4748662e-07 -344.64861 0 1245100 -344.64861 -344.64861 5.5453877e-09 -7.3748287e-10 -5.3476566e-10 1.7908412e-08 -344.64861 0 1245154 -344.64861 -344.64861 3.1607247e-09 7.3348298e-10 5.2758382e-09 3.4728529e-09 -344.64861 0 Loop time of 14.3813 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 = -344.646681368 -344.648613854 -344.648613854 Force two-norm initial, final = 0.897358 1.57883e-11 Force max component initial, final = 0.676381 6.47418e-12 Final line search alpha, max atom move = 1 6.47418e-12 Iterations, force evaluations = 661 1322 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.588 | 12.588 | 12.588 | 0.0 | 87.53 Neigh | 0.6484 | 0.6484 | 0.6484 | 0.0 | 4.51 Comm | 0.28518 | 0.28518 | 0.28518 | 0.0 | 1.98 Output | 0.00031304 | 0.00031304 | 0.00031304 | 0.0 | 0.00 Modify | 0.001399 | 0.001399 | 0.001399 | 0.0 | 0.01 Other | | 0.8584 | | | 5.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5886 ave 5886 max 5886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35886 ave 35886 max 35886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35886 Ave neighs/atom = 309.362 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 : 1245154 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1245154 -344.72823 -344.72823 -130.32292 432.66362 -270.5726 -553.05977 -344.72823 0 1245200 -344.73019 -344.73019 8.6955116 21.993441 9.6652612 -5.5721678 -344.73019 0 1245300 -344.73027 -344.73027 -5.3441232 2.0594094 -5.2055637 -12.886215 -344.73027 0 1245400 -344.73027 -344.73027 -1.1794555 -1.1462331 0.48460747 -2.8767409 -344.73027 0 1245500 -344.73027 -344.73027 0.64935395 0.88104193 -0.10929258 1.1763125 -344.73027 0 1245600 -344.73027 -344.73027 -0.21433402 -0.37914098 -0.18732284 -0.076538246 -344.73027 0 1245700 -344.73027 -344.73027 0.11801784 0.10131144 0.22923545 0.023506644 -344.73027 0 1245800 -344.73027 -344.73027 -0.064540942 -0.17676664 -0.24172653 0.22487035 -344.73027 0 1245900 -344.73027 -344.73027 -0.013688499 -0.078145259 -0.039965339 0.077045101 -344.73027 0 1246000 -344.73027 -344.73027 -0.00033328013 -0.00059706247 -0.00011194408 -0.00029083385 -344.73027 0 1246100 -344.73027 -344.73027 -2.7246486e-07 7.988591e-07 9.0184545e-07 -2.5180991e-06 -344.73027 0 1246138 -344.73027 -344.73027 -4.4121204e-07 2.660083e-07 -1.7681276e-06 1.7848313e-07 -344.73027 0 Loop time of 21.3061 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 = -344.728226714 -344.730271657 -344.730271657 Force two-norm initial, final = 0.943738 2.32467e-09 Force max component initial, final = 0.678574 2.16949e-09 Final line search alpha, max atom move = 1 2.16949e-09 Iterations, force evaluations = 984 1968 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.809 | 18.809 | 18.809 | 0.0 | 88.28 Neigh | 0.91077 | 0.91077 | 0.91077 | 0.0 | 4.27 Comm | 0.49145 | 0.49145 | 0.49145 | 0.0 | 2.31 Output | 0.00040412 | 0.00040412 | 0.00040412 | 0.0 | 0.00 Modify | 0.022448 | 0.022448 | 0.022448 | 0.0 | 0.11 Other | | 1.072 | | | 5.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5878 ave 5878 max 5878 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35894 ave 35894 max 35894 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35894 Ave neighs/atom = 309.431 Neighbor list builds = 131 Dangerous builds = 79 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1246138 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1246138 -344.80373 -344.80373 -112.51814 446.6384 -288.97933 -495.21348 -344.80373 0 1246200 -344.80544 -344.80544 -2.8276865 -1.580969 3.6586777 -10.560768 -344.80544 0 1246300 -344.80549 -344.80549 -0.28298644 3.3881807 -2.6104872 -1.6266528 -344.80549 0 1246400 -344.80549 -344.80549 0.070224037 1.3837173 0.048291686 -1.2213369 -344.80549 0 1246500 -344.80549 -344.80549 0.0036426169 -0.048312673 -0.0047390904 0.063979614 -344.80549 0 1246600 -344.80549 -344.80549 0.0050421417 0.0065556869 0.0063419877 0.0022287505 -344.80549 0 1246700 -344.80549 -344.80549 -0.00052319485 -0.0022163086 0.00013846375 0.00050826032 -344.80549 0 1246800 -344.80549 -344.80549 -8.8393614e-06 -2.9742398e-05 2.3143192e-05 -1.9918878e-05 -344.80549 0 1246900 -344.80549 -344.80549 -2.5754172e-08 3.4419557e-08 -1.0002503e-07 -1.165704e-08 -344.80549 0 Loop time of 16.0673 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 = -344.803728379 -344.805490448 -344.805490448 Force two-norm initial, final = 0.909595 6.02014e-10 Force max component initial, final = 0.607513 1.22718e-10 Final line search alpha, max atom move = 1 1.22718e-10 Iterations, force evaluations = 762 1524 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.48 | 14.48 | 14.48 | 0.0 | 90.12 Neigh | 0.39938 | 0.39938 | 0.39938 | 0.0 | 2.49 Comm | 0.35282 | 0.35282 | 0.35282 | 0.0 | 2.20 Output | 0.020623 | 0.020623 | 0.020623 | 0.0 | 0.13 Modify | 0.0016599 | 0.0016599 | 0.0016599 | 0.0 | 0.01 Other | | 0.8124 | | | 5.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5878 ave 5878 max 5878 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35878 ave 35878 max 35878 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35878 Ave neighs/atom = 309.293 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 : 1246900 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1246900 -344.86283 -344.86283 -87.05344 440.23679 -314.30797 -387.08914 -344.86283 0 1247000 -344.86396 -344.86396 15.064994 17.098266 10.573278 17.523439 -344.86396 0 1247100 -344.86398 -344.86398 2.0789758 1.3950152 2.5998056 2.2421065 -344.86398 0 1247200 -344.86398 -344.86398 -0.22727377 -1.9638807 0.092142049 1.1899174 -344.86398 0 1247300 -344.86398 -344.86398 -0.051589932 0.045361568 -0.045401857 -0.15472951 -344.86398 0 1247400 -344.86398 -344.86398 -0.0030106855 -0.003860349 -0.0010756703 -0.0040960371 -344.86398 0 1247500 -344.86398 -344.86398 4.1205207e-05 -0.0015343497 0.0016403192 1.7646115e-05 -344.86398 0 1247600 -344.86398 -344.86398 1.3192106e-05 7.2260631e-06 1.4637799e-05 1.7712456e-05 -344.86398 0 1247700 -344.86398 -344.86398 1.5165228e-07 1.9875339e-07 7.0740362e-08 1.8546308e-07 -344.86398 0 1247800 -344.86398 -344.86398 -2.6112416e-09 -6.2296427e-09 3.0229418e-08 -3.18335e-08 -344.86398 0 1247900 -344.86398 -344.86398 -8.124583e-09 -1.218138e-08 -4.8740741e-09 -7.3182952e-09 -344.86398 0 1247930 -344.86398 -344.86398 -8.980085e-09 -9.2557953e-09 -9.8842314e-09 -7.8002284e-09 -344.86398 0 Loop time of 22.4091 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 = -344.862828884 -344.863984803 -344.863984803 Force two-norm initial, final = 0.82807 1.93548e-11 Force max component initial, final = 0.540001 1.21259e-11 Final line search alpha, max atom move = 1 1.21259e-11 Iterations, force evaluations = 1030 2060 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.746 | 19.746 | 19.746 | 0.0 | 88.12 Neigh | 1.1658 | 1.1658 | 1.1658 | 0.0 | 5.20 Comm | 0.47708 | 0.47708 | 0.47708 | 0.0 | 2.13 Output | 0.00038528 | 0.00038528 | 0.00038528 | 0.0 | 0.00 Modify | 0.0022039 | 0.0022039 | 0.0022039 | 0.0 | 0.01 Other | | 1.017 | | | 4.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5878 ave 5878 max 5878 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35882 ave 35882 max 35882 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35882 Ave neighs/atom = 309.328 Neighbor list builds = 181 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 : 1247930 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1247930 -344.89486 -344.89486 -51.670335 387.36895 -327.48011 -214.89985 -344.89486 0 1248000 -344.8953 -344.8953 -11.119781 0.15143746 -22.90849 -10.602291 -344.8953 0 1248100 -344.8953 -344.8953 1.0774006 -1.4953286 -2.7126184 7.4401486 -344.8953 0 1248200 -344.89531 -344.89531 0.12203911 0.50021197 0.062812285 -0.19690691 -344.89531 0 1248300 -344.89531 -344.89531 -0.050862373 0.15129515 -0.10004188 -0.20384038 -344.89531 0 1248400 -344.89531 -344.89531 -0.048322025 -0.054887776 -0.027394607 -0.062683693 -344.89531 0 1248428 -344.89531 -344.89531 -0.01707672 -0.007984514 -0.015848722 -0.027396925 -344.89531 0 Loop time of 10.582 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 = -344.894857788 -344.895305238 -344.895305238 Force two-norm initial, final = 0.68037 5.89888e-05 Force max component initial, final = 0.475106 3.3604e-05 Final line search alpha, max atom move = 1 3.3604e-05 Iterations, force evaluations = 498 996 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.6309 | 9.6309 | 9.6309 | 0.0 | 91.01 Neigh | 0.31621 | 0.31621 | 0.31621 | 0.0 | 2.99 Comm | 0.16104 | 0.16104 | 0.16104 | 0.0 | 1.52 Output | 0.00018072 | 0.00018072 | 0.00018072 | 0.0 | 0.00 Modify | 0.021372 | 0.021372 | 0.021372 | 0.0 | 0.20 Other | | 0.4523 | | | 4.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5878 ave 5878 max 5878 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35862 ave 35862 max 35862 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35862 Ave neighs/atom = 309.155 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 : 1248428 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1248428 -344.89034 -344.89034 4.969544 304.56728 -315.00425 25.345598 -344.89034 0 1248500 -344.89046 -344.89046 -0.51492889 -2.5051756 3.0348567 -2.0744677 -344.89046 0 1248600 -344.89047 -344.89047 0.26923939 2.2868427 0.02955932 -1.5086838 -344.89047 0 1248700 -344.89047 -344.89047 -0.28906709 -0.89941312 0.093961671 -0.061749826 -344.89047 0 1248800 -344.89047 -344.89047 0.00554421 0.0062887017 -0.15812809 0.16847202 -344.89047 0 1248900 -344.89047 -344.89047 0.27035038 0.14253897 0.26294827 0.40556389 -344.89047 0 1249000 -344.89047 -344.89047 -0.050953571 -0.091610168 0.074054649 -0.1353052 -344.89047 0 1249100 -344.89047 -344.89047 0.043104081 -0.0078316656 -0.078637318 0.21578123 -344.89047 0 1249200 -344.89047 -344.89047 -0.040635408 -0.085072564 -0.0048844425 -0.031949216 -344.89047 0 1249300 -344.89047 -344.89047 -0.04145506 -0.045579901 -0.036134123 -0.042651157 -344.89047 0 1249400 -344.89047 -344.89047 -0.04979694 -0.026343495 -0.065856553 -0.057190772 -344.89047 0 1249500 -344.89047 -344.89047 -0.097074117 -0.074163303 -0.080040809 -0.13701824 -344.89047 0 1249600 -344.89047 -344.89047 -0.0012491399 -0.0007458555 -0.00094538427 -0.0020561799 -344.89047 0 1249605 -344.89047 -344.89047 3.9306545e-05 4.4259208e-05 4.1570884e-05 3.2089542e-05 -344.89047 0 Loop time of 24.2821 on 1 procs for 1177 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -344.890335478 -344.890465939 -344.890465939 Force two-norm initial, final = 0.539092 2.03647e-07 Force max component initial, final = 0.386331 6.40818e-08 Final line search alpha, max atom move = 1 6.40818e-08 Iterations, force evaluations = 1177 2354 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.377 | 22.377 | 22.377 | 0.0 | 92.15 Neigh | 0.054932 | 0.054932 | 0.054932 | 0.0 | 0.23 Comm | 0.32658 | 0.32658 | 0.32658 | 0.0 | 1.34 Output | 0.00047207 | 0.00047207 | 0.00047207 | 0.0 | 0.00 Modify | 0.0024936 | 0.0024936 | 0.0024936 | 0.0 | 0.01 Other | | 1.521 | | | 6.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5878 ave 5878 max 5878 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35870 ave 35870 max 35870 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35870 Ave neighs/atom = 309.224 Neighbor list builds = 16 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1249605 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1249605 -344.8438 -344.8438 70.719935 191.30193 -284.95983 305.8177 -344.8438 0 1249700 -344.84447 -344.84447 -12.01775 -22.116615 -15.517067 1.5804333 -344.84447 0 1249800 -344.84449 -344.84449 -1.8028848 0.82123202 -0.71506785 -5.5148185 -344.84449 0 1249900 -344.84449 -344.84449 -2.0477682 -2.8183336 -1.9192712 -1.4056999 -344.84449 0 1250000 -344.84449 -344.84449 0.069741333 0.29785418 0.08892186 -0.17755204 -344.84449 0 1250100 -344.84449 -344.84449 0.075673687 0.091162099 0.137411 -0.0015520399 -344.84449 0 1250200 -344.84449 -344.84449 -0.021346713 -0.078510354 -0.039591845 0.054062062 -344.84449 0 1250300 -344.84449 -344.84449 0.030237099 0.012170195 0.022793052 0.055748051 -344.84449 0 1250400 -344.84449 -344.84449 0.00015933163 -0.0077303463 0.0075814643 0.00062687681 -344.84449 0 1250500 -344.84449 -344.84449 7.6394566e-06 -5.4528572e-06 0.00014207231 -0.00011370108 -344.84449 0 1250507 -344.84449 -344.84449 -9.6880395e-06 -4.0338039e-06 -4.1066044e-06 -2.092371e-05 -344.84449 0 Loop time of 20.3254 on 1 procs for 902 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 = -344.843797193 -344.844487535 -344.844487535 Force two-norm initial, final = 0.575535 6.87517e-08 Force max component initial, final = 0.375066 2.56598e-08 Final line search alpha, max atom move = 1 2.56598e-08 Iterations, force evaluations = 902 1804 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.642 | 17.642 | 17.642 | 0.0 | 86.80 Neigh | 1.2175 | 1.2175 | 1.2175 | 0.0 | 5.99 Comm | 0.43287 | 0.43287 | 0.43287 | 0.0 | 2.13 Output | 0.00033545 | 0.00033545 | 0.00033545 | 0.0 | 0.00 Modify | 0.038586 | 0.038586 | 0.038586 | 0.0 | 0.19 Other | | 0.9939 | | | 4.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5880 ave 5880 max 5880 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35878 ave 35878 max 35878 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35878 Ave neighs/atom = 309.293 Neighbor list builds = 184 Dangerous builds = 108 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1250507 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1250507 -344.75555 -344.75555 145.88274 74.526555 -244.82923 607.9509 -344.75555 0 1250600 -344.75783 -344.75783 6.1365509 -6.9646624 3.5248655 21.84945 -344.75783 0 1250700 -344.75788 -344.75788 -5.9763867 -9.8681319 -6.2168889 -1.8441393 -344.75788 0 1250800 -344.75789 -344.75789 -2.8095551 2.6059576 -3.9846999 -7.049923 -344.75789 0 1250900 -344.75789 -344.75789 0.058016876 0.36032947 -0.057135763 -0.12914308 -344.75789 0 1251000 -344.75789 -344.75789 0.04140988 -0.043454928 0.11076784 0.056916727 -344.75789 0 1251100 -344.75789 -344.75789 0.0029257752 0.021001818 -0.02270542 0.010480927 -344.75789 0 1251200 -344.75789 -344.75789 -0.0048393309 -0.025118449 -0.033602237 0.044202694 -344.75789 0 1251300 -344.75789 -344.75789 -0.0004275456 -0.00037847297 -0.00036929808 -0.00053486574 -344.75789 0 1251400 -344.75789 -344.75789 -1.3573094e-07 -1.0877923e-07 -2.2394239e-07 -7.4471213e-08 -344.75789 0 1251500 -344.75789 -344.75789 2.6023911e-09 -2.6316951e-09 4.1468707e-09 6.2919978e-09 -344.75789 0 1251589 -344.75789 -344.75789 8.6101629e-11 7.891646e-10 4.9775179e-10 -1.0286115e-09 -344.75789 0 Loop time of 23.0241 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 = -344.755554343 -344.757886565 -344.757886565 Force two-norm initial, final = 0.838118 2.81057e-12 Force max component initial, final = 0.745666 1.26145e-12 Final line search alpha, max atom move = 1 1.26145e-12 Iterations, force evaluations = 1082 2164 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.683 | 20.683 | 20.683 | 0.0 | 89.83 Neigh | 0.62155 | 0.62155 | 0.62155 | 0.0 | 2.70 Comm | 0.53488 | 0.53488 | 0.53488 | 0.0 | 2.32 Output | 0.00039005 | 0.00039005 | 0.00039005 | 0.0 | 0.00 Modify | 0.02264 | 0.02264 | 0.02264 | 0.0 | 0.10 Other | | 1.161 | | | 5.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5881 ave 5881 max 5881 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35878 ave 35878 max 35878 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35878 Ave neighs/atom = 309.293 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 : 1251589 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1251589 -344.63173 -344.63173 202.88166 -51.145995 -197.81909 857.61005 -344.63173 0 1251600 -344.63529 -344.63529 -17.551194 -156.75447 131.57171 -27.47082 -344.63529 0 1251700 -344.63627 -344.63627 -0.45000267 1.2180879 -11.408636 8.8405404 -344.63627 0 1251800 -344.6363 -344.6363 0.74270732 0.89996426 -0.67076237 1.9989201 -344.6363 0 1251900 -344.6363 -344.6363 -0.43455921 -1.0962502 1.2070932 -1.4145207 -344.6363 0 1252000 -344.63631 -344.63631 0.12545292 0.36116863 0.59486007 -0.57966995 -344.63631 0 1252100 -344.63631 -344.63631 -0.0045944414 0.020649215 0.028280405 -0.062712945 -344.63631 0 1252178 -344.63631 -344.63631 0.023532465 0.0088188122 0.035378233 0.02640035 -344.63631 0 Loop time of 12.7374 on 1 procs for 589 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -344.631732722 -344.636305073 -344.636305073 Force two-norm initial, final = 1.12517 5.55318e-05 Force max component initial, final = 1.05203 4.34114e-05 Final line search alpha, max atom move = 1 4.34114e-05 Iterations, force evaluations = 589 1178 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.183 | 11.183 | 11.183 | 0.0 | 87.80 Neigh | 0.51867 | 0.51867 | 0.51867 | 0.0 | 4.07 Comm | 0.26344 | 0.26344 | 0.26344 | 0.0 | 2.07 Output | 0.020581 | 0.020581 | 0.020581 | 0.0 | 0.16 Modify | 0.0012593 | 0.0012593 | 0.0012593 | 0.0 | 0.01 Other | | 0.7502 | | | 5.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5890 ave 5890 max 5890 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35866 ave 35866 max 35866 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35866 Ave neighs/atom = 309.19 Neighbor list builds = 90 Dangerous builds = 53 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1252178 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1252178 -344.48252 -344.48252 251.61696 -156.39245 -163.22124 1074.4646 -344.48252 0 1252200 -344.48847 -344.48847 -66.417032 -74.678732 -72.339313 -52.233052 -344.48847 0 1252300 -344.48927 -344.48927 -9.4241018 -6.7722722 -5.257325 -16.242708 -344.48927 0 1252400 -344.48928 -344.48928 0.67874159 2.803693 2.2610012 -3.0284694 -344.48928 0 1252500 -344.48928 -344.48928 1.4744961 2.0069341 2.8174373 -0.40088301 -344.48928 0 1252600 -344.48928 -344.48928 -0.19111458 -0.01393156 -0.15481231 -0.40459988 -344.48928 0 1252700 -344.48928 -344.48928 -0.014367081 0.026741934 -0.023148773 -0.046694404 -344.48928 0 1252800 -344.48928 -344.48928 0.0092444971 0.012449792 0.010920267 0.0043634328 -344.48928 0 1252900 -344.48928 -344.48928 -9.0488587e-06 -0.0014968151 0.0013983233 7.1345199e-05 -344.48928 0 1252967 -344.48928 -344.48928 -1.3604994e-05 -8.1536655e-06 -1.9332944e-05 -1.3328373e-05 -344.48928 0 Loop time of 17.268 on 1 procs for 789 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -344.482516297 -344.489280409 -344.489280409 Force two-norm initial, final = 1.40009 3.05559e-08 Force max component initial, final = 1.31834 2.3728e-08 Final line search alpha, max atom move = 1 2.3728e-08 Iterations, force evaluations = 789 1578 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.272 | 15.272 | 15.272 | 0.0 | 88.44 Neigh | 0.92919 | 0.92919 | 0.92919 | 0.0 | 5.38 Comm | 0.31284 | 0.31284 | 0.31284 | 0.0 | 1.81 Output | 0.00029969 | 0.00029969 | 0.00029969 | 0.0 | 0.00 Modify | 0.0016572 | 0.0016572 | 0.0016572 | 0.0 | 0.01 Other | | 0.7521 | | | 4.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5890 ave 5890 max 5890 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35846 ave 35846 max 35846 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35846 Ave neighs/atom = 309.017 Neighbor list builds = 146 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 : 1252967 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1252967 -344.31916 -344.31916 283.17588 -235.57768 -125.9615 1211.0668 -344.31916 0 1253000 -344.32685 -344.32685 19.685254 4.4469889 34.856206 19.752568 -344.32685 0 1253100 -344.32742 -344.32742 4.7489668 8.7618742 1.0525427 4.4324835 -344.32742 0 1253200 -344.32745 -344.32745 -1.796659 -2.876947 -1.9095924 -0.60343749 -344.32745 0 1253300 -344.32745 -344.32745 0.7974676 0.29467717 0.13896095 1.9587647 -344.32745 0 1253400 -344.32745 -344.32745 0.066443742 -0.054412783 0.12735914 0.12638487 -344.32745 0 1253500 -344.32745 -344.32745 0.011716873 0.048204372 -0.21030713 0.19725338 -344.32745 0 1253600 -344.32745 -344.32745 -0.0094189696 -0.31990492 -0.32720927 0.61885729 -344.32745 0 1253700 -344.32745 -344.32745 -0.016427341 0.035202909 -0.040219162 -0.044265769 -344.32745 0 1253800 -344.32745 -344.32745 -0.029298169 -0.10180316 0.016819071 -0.0029104151 -344.32745 0 1253810 -344.32745 -344.32745 -0.0078415203 -0.021496399 -0.0028529251 0.0008247637 -344.32745 0 Loop time of 18.0665 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 = -344.319163992 -344.327452199 -344.327452199 Force two-norm initial, final = 1.58011 4.48679e-05 Force max component initial, final = 1.48635 2.63965e-05 Final line search alpha, max atom move = 1 2.63965e-05 Iterations, force evaluations = 843 1686 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.197 | 16.197 | 16.197 | 0.0 | 89.65 Neigh | 0.54687 | 0.54687 | 0.54687 | 0.0 | 3.03 Comm | 0.30038 | 0.30038 | 0.30038 | 0.0 | 1.66 Output | 0.00033998 | 0.00033998 | 0.00033998 | 0.0 | 0.00 Modify | 0.022167 | 0.022167 | 0.022167 | 0.0 | 0.12 Other | | 0.9993 | | | 5.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5890 ave 5890 max 5890 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35802 ave 35802 max 35802 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35802 Ave neighs/atom = 308.638 Neighbor list builds = 96 Dangerous builds = 55 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1253810 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1253810 -344.15246 -344.15246 290.07437 -299.50318 -85.076138 1254.8024 -344.15246 0 1253900 -344.16112 -344.16112 24.121425 58.985651 -39.962445 53.341068 -344.16112 0 1254000 -344.1612 -344.1612 -0.39047303 1.5542281 -1.7833616 -0.94228561 -344.1612 0 1254100 -344.16121 -344.16121 -0.2154326 -0.5558432 -1.6293153 1.5388607 -344.16121 0 1254200 -344.16121 -344.16121 -0.017963351 -0.018423276 -0.029068162 -0.0063986151 -344.16121 0 1254300 -344.16121 -344.16121 0.0028705584 0.0026837947 0.0034235302 0.0025043503 -344.16121 0 1254400 -344.16121 -344.16121 0.00029537077 0.0001723597 0.0002355616 0.00047819102 -344.16121 0 1254500 -344.16121 -344.16121 2.0655885e-06 2.0563622e-06 2.2180967e-06 1.9223067e-06 -344.16121 0 1254521 -344.16121 -344.16121 9.031564e-07 2.0088443e-07 1.699592e-06 8.0899278e-07 -344.16121 0 Loop time of 15.4036 on 1 procs for 711 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -344.152457672 -344.161206341 -344.161206341 Force two-norm initial, final = 1.64679 2.64295e-09 Force max component initial, final = 1.54051 2.08717e-09 Final line search alpha, max atom move = 1 2.08717e-09 Iterations, force evaluations = 711 1422 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.476 | 13.476 | 13.476 | 0.0 | 87.48 Neigh | 0.80578 | 0.80578 | 0.80578 | 0.0 | 5.23 Comm | 0.32167 | 0.32167 | 0.32167 | 0.0 | 2.09 Output | 0.00032115 | 0.00032115 | 0.00032115 | 0.0 | 0.00 Modify | 0.02188 | 0.02188 | 0.02188 | 0.0 | 0.14 Other | | 0.7784 | | | 5.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5890 ave 5890 max 5890 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35798 ave 35798 max 35798 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35798 Ave neighs/atom = 308.603 Neighbor list builds = 116 Dangerous builds = 75 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1254521 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1254521 -344.20562 -344.20562 -69.24764 -2.200193 112.95607 -318.4988 -344.20562 0 1254600 -344.20621 -344.20621 -5.6234119 0.89343543 -11.887509 -5.8761625 -344.20621 0 1254700 -344.20623 -344.20623 0.52810353 1.1169742 0.84956401 -0.38222764 -344.20623 0 1254800 -344.20623 -344.20623 0.52457028 -0.48701043 0.56587388 1.4948474 -344.20623 0 1254900 -344.20623 -344.20623 -0.0059800163 -0.011960555 -0.0034611072 -0.0025183864 -344.20623 0 1255000 -344.20623 -344.20623 -5.691484e-07 7.1492367e-06 -1.9467503e-05 1.0610821e-05 -344.20623 0 1255100 -344.20623 -344.20623 -5.1677241e-09 -5.7266018e-09 -1.7552794e-08 7.7762231e-09 -344.20623 0 1255161 -344.20623 -344.20623 -2.1223221e-09 7.667438e-09 -1.4302642e-08 2.6823802e-10 -344.20623 0 Loop time of 13.6842 on 1 procs for 640 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -344.205617188 -344.206228356 -344.206228356 Force two-norm initial, final = 0.429864 2.22121e-11 Force max component initial, final = 0.391149 1.75626e-11 Final line search alpha, max atom move = 1 1.75626e-11 Iterations, force evaluations = 640 1280 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.192 | 12.192 | 12.192 | 0.0 | 89.09 Neigh | 0.62789 | 0.62789 | 0.62789 | 0.0 | 4.59 Comm | 0.29417 | 0.29417 | 0.29417 | 0.0 | 2.15 Output | 0.00022292 | 0.00022292 | 0.00022292 | 0.0 | 0.00 Modify | 0.021702 | 0.021702 | 0.021702 | 0.0 | 0.16 Other | | 0.5486 | | | 4.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5890 ave 5890 max 5890 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35806 ave 35806 max 35806 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35806 Ave neighs/atom = 308.672 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 : 1255161 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1255161 -344.04145 -344.04145 275.27356 -338.6322 -32.193732 1196.6466 -344.04145 0 1255200 -344.04876 -344.04876 -25.359088 -45.443259 7.7805876 -38.414591 -344.04876 0 1255300 -344.04931 -344.04931 -0.58986472 1.5299951 0.72395173 -4.023541 -344.04931 0 1255400 -344.04934 -344.04934 1.1781988 1.3417016 0.93143736 1.2614576 -344.04934 0 1255500 -344.04934 -344.04934 -0.39349198 -0.46167628 0.017223215 -0.73602286 -344.04934 0 1255600 -344.04934 -344.04934 -0.91457524 -0.88141708 -0.17937765 -1.682931 -344.04934 0 1255700 -344.04934 -344.04934 0.099172826 0.15116781 0.034822709 0.11152796 -344.04934 0 1255800 -344.04934 -344.04934 0.012806296 0.1447179 0.0096741577 -0.11597317 -344.04934 0 1255900 -344.04934 -344.04934 0.010211948 0.0063643761 0.020420397 0.0038510708 -344.04934 0 1256000 -344.04934 -344.04934 0.0024605428 0.0029768802 -0.00081896407 0.0052237121 -344.04934 0 1256100 -344.04934 -344.04934 0.018703174 -0.0018371529 0.019200636 0.038746037 -344.04934 0 1256200 -344.04934 -344.04934 0.0019847952 0.014100081 -0.0035984385 -0.0045472572 -344.04934 0 1256300 -344.04934 -344.04934 5.8718192e-07 -3.525658e-06 -5.4112648e-06 1.0698469e-05 -344.04934 0 1256400 -344.04934 -344.04934 1.3391682e-09 -3.5702977e-07 -2.8846486e-07 6.4951213e-07 -344.04934 0 1256500 -344.04934 -344.04934 3.6839536e-09 4.1480467e-08 4.7487105e-09 -3.5177317e-08 -344.04934 0 1256516 -344.04934 -344.04934 -6.2047405e-09 -5.5751018e-09 -5.2211251e-09 -7.8179947e-09 -344.04934 0 Loop time of 28.4809 on 1 procs for 1355 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -344.041445085 -344.049339957 -344.049339957 Force two-norm initial, final = 1.58305 1.69284e-11 Force max component initial, final = 1.46947 9.59899e-12 Final line search alpha, max atom move = 1 9.59899e-12 Iterations, force evaluations = 1355 2710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.854 | 25.854 | 25.854 | 0.0 | 90.78 Neigh | 0.66287 | 0.66287 | 0.66287 | 0.0 | 2.33 Comm | 0.51084 | 0.51084 | 0.51084 | 0.0 | 1.79 Output | 0.00052691 | 0.00052691 | 0.00052691 | 0.0 | 0.00 Modify | 0.0028951 | 0.0028951 | 0.0028951 | 0.0 | 0.01 Other | | 1.449 | | | 5.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5890 ave 5890 max 5890 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35810 ave 35810 max 35810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35810 Ave neighs/atom = 308.707 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 : 1256516 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1256516 -343.89552 -343.89552 263.74572 -334.23829 -12.007275 1137.4827 -343.89552 0 1256600 -343.90236 -343.90236 -18.752555 -24.125512 -18.695853 -13.436299 -343.90236 0 1256700 -343.90245 -343.90245 1.319219 1.8789844 1.2103887 0.86828382 -343.90245 0 1256800 -343.90245 -343.90245 -0.021885347 -0.82532402 -0.27645578 1.0361238 -343.90245 0 1256900 -343.90245 -343.90245 -0.011413823 0.51914554 0.19399238 -0.74737939 -343.90245 0 1257000 -343.90245 -343.90245 0.16893603 0.26001381 0.39630895 -0.14951468 -343.90245 0 1257100 -343.90245 -343.90245 0.19154171 0.17579131 0.31807234 0.08076147 -343.90245 0 1257200 -343.90245 -343.90245 0.20090147 0.14675448 0.26560536 0.19034456 -343.90245 0 1257300 -343.90245 -343.90245 -0.084800386 -0.1276184 -0.039710352 -0.087072404 -343.90245 0 1257400 -343.90245 -343.90245 -0.0063322335 0.044895667 0.012375308 -0.076267675 -343.90245 0 1257500 -343.90245 -343.90245 -0.010544294 -0.033145708 0.030261599 -0.028748775 -343.90245 0 1257600 -343.90245 -343.90245 0.0046971521 -0.018841425 0.0080198926 0.024912989 -343.90245 0 1257700 -343.90245 -343.90245 9.4986979e-07 1.3915664e-05 -1.1345856e-05 2.7980174e-07 -343.90245 0 1257800 -343.90245 -343.90245 1.9625129e-08 7.4347109e-10 1.7650854e-08 4.0481061e-08 -343.90245 0 1257874 -343.90245 -343.90245 4.3248113e-09 -7.0557706e-09 6.1432108e-09 1.3886994e-08 -343.90245 0 Loop time of 28.6446 on 1 procs for 1358 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.895521984 -343.90245179 -343.90245179 Force two-norm initial, final = 1.50781 2.32767e-11 Force max component initial, final = 1.39729 1.70568e-11 Final line search alpha, max atom move = 1 1.70568e-11 Iterations, force evaluations = 1358 2716 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.97 | 25.97 | 25.97 | 0.0 | 90.66 Neigh | 0.50221 | 0.50221 | 0.50221 | 0.0 | 1.75 Comm | 0.48552 | 0.48552 | 0.48552 | 0.0 | 1.69 Output | 0.00046206 | 0.00046206 | 0.00046206 | 0.0 | 0.00 Modify | 0.043745 | 0.043745 | 0.043745 | 0.0 | 0.15 Other | | 1.642 | | | 5.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5889 ave 5889 max 5889 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35818 ave 35818 max 35818 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35818 Ave neighs/atom = 308.776 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 : 1257874 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1257874 -343.76522 -343.76522 233.57789 -327.78891 -0.74513249 1029.2677 -343.76522 0 1257900 -343.77035 -343.77035 -48.500549 -34.997434 -74.473549 -36.030664 -343.77035 0 1258000 -343.7708 -343.7708 -37.182366 -21.247699 -64.54499 -25.754408 -343.7708 0 1258100 -343.77081 -343.77081 -1.2329308 -3.7802913 -1.2016823 1.2831811 -343.77081 0 1258200 -343.77081 -343.77081 1.2202758 -0.71843796 1.939619 2.4396462 -343.77081 0 1258300 -343.77081 -343.77081 -0.034461001 0.050817214 -0.048235221 -0.105965 -343.77081 0 1258400 -343.77081 -343.77081 0.084032546 0.0099897459 0.078842416 0.16326548 -343.77081 0 1258500 -343.77081 -343.77081 -0.046001722 -0.057328128 -0.14417616 0.063499119 -343.77081 0 1258546 -343.77081 -343.77081 -0.045208502 -0.019050262 -0.042267999 -0.074307244 -343.77081 0 Loop time of 14.4976 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 = -343.765219687 -343.770807769 -343.770807769 Force two-norm initial, final = 1.37262 0.000117084 Force max component initial, final = 1.26476 9.12992e-05 Final line search alpha, max atom move = 1 9.12992e-05 Iterations, force evaluations = 672 1344 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.802 | 12.802 | 12.802 | 0.0 | 88.30 Neigh | 0.53579 | 0.53579 | 0.53579 | 0.0 | 3.70 Comm | 0.35046 | 0.35046 | 0.35046 | 0.0 | 2.42 Output | 0.00028014 | 0.00028014 | 0.00028014 | 0.0 | 0.00 Modify | 0.0014136 | 0.0014136 | 0.0014136 | 0.0 | 0.01 Other | | 0.8076 | | | 5.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5880 ave 5880 max 5880 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35795 ave 35795 max 35795 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35795 Ave neighs/atom = 308.578 Neighbor list builds = 87 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 : 1258546 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1258546 -343.65418 -343.65418 193.38075 -291.3757 -1.2488387 872.76679 -343.65418 0 1258600 -343.65811 -343.65811 12.986756 16.440813 -1.9233167 24.442771 -343.65811 0 1258700 -343.65825 -343.65825 2.2676537 11.630237 -3.1037252 -1.7235508 -343.65825 0 1258800 -343.65825 -343.65825 0.89561372 1.8828501 -1.0223577 1.8263487 -343.65825 0 1258900 -343.65825 -343.65825 -0.081767619 -0.096879892 -0.10576493 -0.042658037 -343.65825 0 1259000 -343.65825 -343.65825 0.18631961 0.19761193 0.21364584 0.14770106 -343.65825 0 1259100 -343.65825 -343.65825 -0.03788524 -0.18592864 -0.08506376 0.15733668 -343.65825 0 1259200 -343.65825 -343.65825 -0.096100361 -0.087414095 -0.025707008 -0.17517998 -343.65825 0 1259300 -343.65825 -343.65825 0.00095099453 0.019535153 0.048522477 -0.065204647 -343.65825 0 1259400 -343.65825 -343.65825 0.0005608202 0.0010512693 -1.5555889e-05 0.0006467472 -343.65825 0 1259500 -343.65825 -343.65825 1.6655599e-07 1.0071199e-06 2.9245451e-06 -3.4319971e-06 -343.65825 0 1259600 -343.65825 -343.65825 2.5467887e-08 8.3689384e-09 3.933491e-08 2.8699811e-08 -343.65825 0 1259604 -343.65825 -343.65825 9.165618e-09 3.4851217e-08 -3.5006676e-08 2.7652313e-08 -343.65825 0 Loop time of 22.2889 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 = -343.65417879 -343.658250226 -343.658250226 Force two-norm initial, final = 1.1696 7.33121e-11 Force max component initial, final = 1.07277 4.30369e-11 Final line search alpha, max atom move = 1 4.30369e-11 Iterations, force evaluations = 1058 2116 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.459 | 20.459 | 20.459 | 0.0 | 91.79 Neigh | 0.38809 | 0.38809 | 0.38809 | 0.0 | 1.74 Comm | 0.46502 | 0.46502 | 0.46502 | 0.0 | 2.09 Output | 0.00043273 | 0.00043273 | 0.00043273 | 0.0 | 0.00 Modify | 0.018527 | 0.018527 | 0.018527 | 0.0 | 0.08 Other | | 0.9579 | | | 4.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5879 ave 5879 max 5879 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35766 ave 35766 max 35766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35766 Ave neighs/atom = 308.328 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 : 1259604 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1259604 -343.56475 -343.56475 162.8481 -234.26819 7.6278819 715.18461 -343.56475 0 1259700 -343.56742 -343.56742 -12.715517 -15.435348 -23.579741 0.86853934 -343.56742 0 1259800 -343.56743 -343.56743 0.058442063 1.6848672 1.0142492 -2.5237902 -343.56743 0 1259900 -343.56743 -343.56743 0.71335311 0.45048939 0.3185553 1.3710146 -343.56743 0 1260000 -343.56743 -343.56743 0.032391175 0.1637157 -0.0088271222 -0.057715052 -343.56743 0 1260100 -343.56743 -343.56743 0.12360627 0.12771427 0.10390434 0.13920021 -343.56743 0 1260200 -343.56743 -343.56743 -0.011274393 -0.039724397 -0.07260659 0.078507807 -343.56743 0 1260300 -343.56743 -343.56743 -0.086910902 -0.12801747 -0.01344338 -0.11927185 -343.56743 0 1260400 -343.56743 -343.56743 0.0048160263 -0.0051383202 0.0088723384 0.010714061 -343.56743 0 1260500 -343.56743 -343.56743 0.013941116 0.0064061335 0.04102483 -0.0056076151 -343.56743 0 1260600 -343.56743 -343.56743 0.0027237684 -0.0033394496 0.017988081 -0.0064773263 -343.56743 0 1260612 -343.56743 -343.56743 0.0017311675 0.0017149252 0.0053966674 -0.0019180901 -343.56743 0 Loop time of 21.4145 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 = -343.564752618 -343.567433761 -343.567433761 Force two-norm initial, final = 0.956178 1.57904e-05 Force max component initial, final = 0.8793 6.63609e-06 Final line search alpha, max atom move = 1 6.63609e-06 Iterations, force evaluations = 1008 2016 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.327 | 19.327 | 19.327 | 0.0 | 90.25 Neigh | 0.59452 | 0.59452 | 0.59452 | 0.0 | 2.78 Comm | 0.4481 | 0.4481 | 0.4481 | 0.0 | 2.09 Output | 0.00041461 | 0.00041461 | 0.00041461 | 0.0 | 0.00 Modify | 0.002393 | 0.002393 | 0.002393 | 0.0 | 0.01 Other | | 1.042 | | | 4.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5886 ave 5886 max 5886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35762 ave 35762 max 35762 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35762 Ave neighs/atom = 308.293 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 : 1260612 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1260612 -343.49837 -343.49837 127.10061 -171.22471 12.032018 540.49452 -343.49837 0 1260700 -343.49986 -343.49986 -13.504272 -19.121373 -7.4873443 -13.904098 -343.49986 0 1260800 -343.49988 -343.49988 -0.094153211 0.09045837 0.45572195 -0.82863996 -343.49988 0 1260900 -343.49988 -343.49988 0.28121205 0.34296139 0.32453476 0.17614001 -343.49988 0 1261000 -343.49988 -343.49988 -0.42304568 -0.6936826 -0.27245954 -0.3029949 -343.49988 0 1261100 -343.49988 -343.49988 -6.9095489e-05 0.0088028409 -0.0038581317 -0.0051519956 -343.49988 0 1261200 -343.49988 -343.49988 0.001471906 0.0075675086 -0.0018470053 -0.0013047854 -343.49988 0 1261300 -343.49988 -343.49988 -0.00087722203 0.00082936032 -0.0021722728 -0.0012887536 -343.49988 0 1261400 -343.49988 -343.49988 1.5481354e-07 1.300621e-07 1.2137446e-07 2.1300405e-07 -343.49988 0 1261497 -343.49988 -343.49988 -7.9263405e-09 4.2408915e-08 -1.4747286e-08 -5.1440651e-08 -343.49988 0 Loop time of 18.7899 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 = -343.498368749 -343.499883332 -343.499883332 Force two-norm initial, final = 0.720011 8.44402e-11 Force max component initial, final = 0.664665 6.32561e-11 Final line search alpha, max atom move = 1 6.32561e-11 Iterations, force evaluations = 885 1770 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.721 | 16.721 | 16.721 | 0.0 | 88.99 Neigh | 0.53611 | 0.53611 | 0.53611 | 0.0 | 2.85 Comm | 0.27459 | 0.27459 | 0.27459 | 0.0 | 1.46 Output | 0.00033665 | 0.00033665 | 0.00033665 | 0.0 | 0.00 Modify | 0.022364 | 0.022364 | 0.022364 | 0.0 | 0.12 Other | | 1.235 | | | 6.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5886 ave 5886 max 5886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35762 ave 35762 max 35762 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35762 Ave neighs/atom = 308.293 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 : 1261497 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1261497 -343.45609 -343.45609 71.865322 -113.57897 -1.143614 330.31855 -343.45609 0 1261500 -343.45623 -343.45623 5.1484987 13.889752 -297.64389 299.19963 -343.45623 0 1261600 -343.45669 -343.45669 -3.9732282 8.1973708 -7.3199452 -12.79711 -343.45669 0 1261700 -343.45669 -343.45669 0.51266559 1.5574768 -0.72662212 0.70714208 -343.45669 0 1261800 -343.45669 -343.45669 0.18101096 0.11487161 0.05527191 0.37288936 -343.45669 0 1261898 -343.45669 -343.45669 0.00043672645 7.4342741e-05 0.018646014 -0.017410178 -343.45669 0 Loop time of 8.59229 on 1 procs for 401 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.456085887 -343.456691165 -343.456691165 Force two-norm initial, final = 0.444602 3.84681e-05 Force max component initial, final = 0.406273 2.29353e-05 Final line search alpha, max atom move = 1 2.29353e-05 Iterations, force evaluations = 401 802 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.7133 | 7.7133 | 7.7133 | 0.0 | 89.77 Neigh | 0.31739 | 0.31739 | 0.31739 | 0.0 | 3.69 Comm | 0.065088 | 0.065088 | 0.065088 | 0.0 | 0.76 Output | 0.00016189 | 0.00016189 | 0.00016189 | 0.0 | 0.00 Modify | 0.00093007 | 0.00093007 | 0.00093007 | 0.0 | 0.01 Other | | 0.4954 | | | 5.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5886 ave 5886 max 5886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35758 ave 35758 max 35758 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35758 Ave neighs/atom = 308.259 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 : 1261898 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1261898 -343.43838 -343.43838 26.279801 -51.349094 -4.9616977 135.1502 -343.43838 0 1261900 -343.43839 -343.43839 25.877734 46.841371 33.450252 -2.6584215 -343.43839 0 1262000 -343.4385 -343.4385 2.4317553 2.2637605 2.2567396 2.7747659 -343.4385 0 1262100 -343.4385 -343.4385 2.2393249 3.1722777 2.7756999 0.76999696 -343.4385 0 1262200 -343.4385 -343.4385 -2.0830632 -2.2575118 -2.2601275 -1.7315502 -343.4385 0 1262300 -343.4385 -343.4385 0.6209435 1.7948503 0.80022009 -0.73223991 -343.4385 0 1262400 -343.4385 -343.4385 -0.0098652505 -0.017099248 0.064479452 -0.076975955 -343.4385 0 1262500 -343.4385 -343.4385 -0.015152628 -0.022380973 -0.072650844 0.049573932 -343.4385 0 1262600 -343.4385 -343.4385 0.019830499 0.025887927 0.02672106 0.0068825084 -343.4385 0 1262700 -343.4385 -343.4385 -6.5149402e-05 -6.8562674e-05 -6.486978e-05 -6.2015751e-05 -343.4385 0 1262750 -343.4385 -343.4385 -3.8417958e-06 9.8890214e-06 -1.0492976e-05 -1.0921432e-05 -343.4385 0 Loop time of 17.8246 on 1 procs for 852 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.438381539 -343.438504878 -343.438504878 Force two-norm initial, final = 0.185075 3.7214e-08 Force max component initial, final = 0.166244 1.3434e-08 Final line search alpha, max atom move = 1 1.3434e-08 Iterations, force evaluations = 852 1704 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.314 | 16.314 | 16.314 | 0.0 | 91.52 Neigh | 0.28702 | 0.28702 | 0.28702 | 0.0 | 1.61 Comm | 0.49085 | 0.49085 | 0.49085 | 0.0 | 2.75 Output | 0.00034046 | 0.00034046 | 0.00034046 | 0.0 | 0.00 Modify | 0.0018582 | 0.0018582 | 0.0018582 | 0.0 | 0.01 Other | | 0.7306 | | | 4.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5886 ave 5886 max 5886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35762 ave 35762 max 35762 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35762 Ave neighs/atom = 308.293 Neighbor list builds = 34 Dangerous builds = 20 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1262750 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1262750 -343.44542 -343.44542 -12.640979 22.748844 -6.9669452 -53.704837 -343.44542 0 1262800 -343.44545 -343.44545 0.34217023 6.7747976 -5.73842 -0.0098669343 -343.44545 0 1262900 -343.44545 -343.44545 -1.026124 -0.77642255 -1.8174422 -0.48450716 -343.44545 0 1263000 -343.44545 -343.44545 -0.11451068 -0.13349807 -0.098533575 -0.11150039 -343.44545 0 1263100 -343.44545 -343.44545 -0.038366149 0.062506658 0.01941683 -0.19702193 -343.44545 0 1263200 -343.44545 -343.44545 0.02986473 0.073709472 0.0032961221 0.012588596 -343.44545 0 1263300 -343.44545 -343.44545 0.058855081 0.078076395 0.03245275 0.066036097 -343.44545 0 1263400 -343.44545 -343.44545 0.023072285 0.011975937 0.031290832 0.025950087 -343.44545 0 1263429 -343.44545 -343.44545 -0.022110862 -0.036598634 -0.0077758795 -0.021958071 -343.44545 0 Loop time of 14.2453 on 1 procs for 679 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.445423437 -343.445454635 -343.445454635 Force two-norm initial, final = 0.0765325 6.31707e-05 Force max component initial, final = 0.0660633 4.50194e-05 Final line search alpha, max atom move = 1 4.50194e-05 Iterations, force evaluations = 679 1358 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.046 | 13.046 | 13.046 | 0.0 | 91.58 Neigh | 0.14465 | 0.14465 | 0.14465 | 0.0 | 1.02 Comm | 0.22722 | 0.22722 | 0.22722 | 0.0 | 1.60 Output | 0.00029111 | 0.00029111 | 0.00029111 | 0.0 | 0.00 Modify | 0.0014544 | 0.0014544 | 0.0014544 | 0.0 | 0.01 Other | | 0.8253 | | | 5.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5886 ave 5886 max 5886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35746 ave 35746 max 35746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35746 Ave neighs/atom = 308.155 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 : 1263429 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1263429 -343.47698 -343.47698 -65.310602 72.423024 -6.425727 -261.9291 -343.47698 0 1263500 -343.47732 -343.47732 -1.4099415 0.73527719 1.0813265 -6.046428 -343.47732 0 1263600 -343.47733 -343.47733 0.63409147 0.45161517 0.0715666 1.3790926 -343.47733 0 1263700 -343.47733 -343.47733 -0.1978939 -0.32547784 -0.22036594 -0.047837907 -343.47733 0 1263800 -343.47733 -343.47733 -0.11694693 -0.076388983 -0.045034771 -0.22941705 -343.47733 0 1263900 -343.47733 -343.47733 -0.076028515 -0.023805707 -0.08190346 -0.12237638 -343.47733 0 1264000 -343.47733 -343.47733 -0.022016028 -0.012228012 -0.035550447 -0.018269624 -343.47733 0 1264099 -343.47733 -343.47733 0.010427201 0.012898543 0.0043196971 0.014063362 -343.47733 0 Loop time of 14.2108 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 = -343.476982881 -343.477334134 -343.477334134 Force two-norm initial, final = 0.344705 3.64899e-05 Force max component initial, final = 0.322198 1.72995e-05 Final line search alpha, max atom move = 1 1.72995e-05 Iterations, force evaluations = 670 1340 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.637 | 12.637 | 12.637 | 0.0 | 88.93 Neigh | 0.3725 | 0.3725 | 0.3725 | 0.0 | 2.62 Comm | 0.40085 | 0.40085 | 0.40085 | 0.0 | 2.82 Output | 0.041037 | 0.041037 | 0.041037 | 0.0 | 0.29 Modify | 0.0014999 | 0.0014999 | 0.0014999 | 0.0 | 0.01 Other | | 0.7576 | | | 5.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5877 ave 5877 max 5877 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35722 ave 35722 max 35722 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35722 Ave neighs/atom = 307.948 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 : 1264099 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1264099 -343.53267 -343.53267 -101.22801 137.61344 -7.6452917 -433.65219 -343.53267 0 1264100 -343.53274 -343.53274 65.015307 88.563411 46.507421 59.97509 -343.53274 0 1264200 -343.53369 -343.53369 0.16593645 -0.30284205 1.6971479 -0.89649655 -343.53369 0 1264300 -343.53369 -343.53369 -1.2249118 0.36782746 -2.3487684 -1.6937945 -343.53369 0 1264400 -343.53369 -343.53369 0.12373766 -0.3622466 0.20874766 0.52471192 -343.53369 0 1264500 -343.53369 -343.53369 -0.22335663 -0.74462728 -0.012868048 0.087425434 -343.53369 0 1264600 -343.53369 -343.53369 0.036455567 0.0070337283 0.058170125 0.044162849 -343.53369 0 1264655 -343.53369 -343.53369 -0.01487782 -0.03223687 -0.003599861 -0.0087967291 -343.53369 0 Loop time of 11.9377 on 1 procs for 556 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.532666864 -343.533690966 -343.533690966 Force two-norm initial, final = 0.577922 4.25657e-05 Force max component initial, final = 0.533388 3.9643e-05 Final line search alpha, max atom move = 1 3.9643e-05 Iterations, force evaluations = 556 1112 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.868 | 10.868 | 10.868 | 0.0 | 91.04 Neigh | 0.35264 | 0.35264 | 0.35264 | 0.0 | 2.95 Comm | 0.15277 | 0.15277 | 0.15277 | 0.0 | 1.28 Output | 0.00026798 | 0.00026798 | 0.00026798 | 0.0 | 0.00 Modify | 0.0014782 | 0.0014782 | 0.0014782 | 0.0 | 0.01 Other | | 0.5625 | | | 4.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5878 ave 5878 max 5878 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35742 ave 35742 max 35742 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35742 Ave neighs/atom = 308.121 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 : 1264655 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1264655 -343.61168 -343.61168 -134.66836 206.12639 -6.9739013 -603.15758 -343.61168 0 1264700 -343.61362 -343.61362 -3.1449766 15.521287 2.7053974 -27.661614 -343.61362 0 1264800 -343.6137 -343.6137 -2.5925783 0.2758237 0.050463547 -8.1040222 -343.6137 0 1264900 -343.6137 -343.6137 -0.81285391 -1.4894283 -0.1440849 -0.80504854 -343.6137 0 1265000 -343.6137 -343.6137 0.068385938 0.1287598 0.016009033 0.060388977 -343.6137 0 1265100 -343.6137 -343.6137 3.1288612e-05 1.5529669e-05 9.4521215e-05 -1.6185048e-05 -343.6137 0 1265200 -343.6137 -343.6137 5.1857431e-06 7.2959562e-06 6.6890837e-06 1.5721895e-06 -343.6137 0 1265300 -343.6137 -343.6137 2.8605645e-08 -5.2016693e-08 6.4446994e-09 1.3138893e-07 -343.6137 0 1265314 -343.6137 -343.6137 -1.2034111e-09 4.6881715e-09 -2.0155566e-08 1.1857161e-08 -343.6137 0 Loop time of 14.2201 on 1 procs for 659 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.611681541 -343.613698005 -343.613698005 Force two-norm initial, final = 0.809462 5.09268e-11 Force max component initial, final = 0.741775 2.47844e-11 Final line search alpha, max atom move = 1 2.47844e-11 Iterations, force evaluations = 659 1318 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.039 | 13.039 | 13.039 | 0.0 | 91.69 Neigh | 0.39567 | 0.39567 | 0.39567 | 0.0 | 2.78 Comm | 0.17355 | 0.17355 | 0.17355 | 0.0 | 1.22 Output | 0.00030637 | 0.00030637 | 0.00030637 | 0.0 | 0.00 Modify | 0.0017767 | 0.0017767 | 0.0017767 | 0.0 | 0.01 Other | | 0.6101 | | | 4.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5863 ave 5863 max 5863 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35736 ave 35736 max 35736 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35736 Ave neighs/atom = 308.069 Neighbor list builds = 67 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 : 1265314 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1265314 -343.71287 -343.71287 -169.21536 255.92104 -2.3420388 -761.22509 -343.71287 0 1265400 -343.71611 -343.71611 20.99367 32.190758 50.050504 -19.260252 -343.71611 0 1265500 -343.71615 -343.71615 -0.83695876 -0.039002902 -0.64949558 -1.8223778 -343.71615 0 1265600 -343.71615 -343.71615 0.868305 3.8978937 -0.46840531 -0.82457338 -343.71615 0 1265700 -343.71615 -343.71615 -0.12843348 -0.15741017 -0.038326309 -0.18956397 -343.71615 0 1265800 -343.71615 -343.71615 0.043487566 0.068546697 0.00021830359 0.061697698 -343.71615 0 1265900 -343.71615 -343.71615 0.0027957599 -6.9684706e-05 0.0072189534 0.0012380108 -343.71615 0 1266000 -343.71615 -343.71615 6.2676755e-06 2.7031828e-05 2.2574626e-05 -3.0803427e-05 -343.71615 0 1266099 -343.71615 -343.71615 -1.2147914e-09 6.8795572e-09 -8.5528288e-09 -1.9711027e-09 -343.71615 0 Loop time of 16.8249 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 = -343.712866302 -343.716153538 -343.716153538 Force two-norm initial, final = 1.01996 4.84656e-11 Force max component initial, final = 0.935995 1.18713e-11 Final line search alpha, max atom move = 1 1.18713e-11 Iterations, force evaluations = 785 1570 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.232 | 15.232 | 15.232 | 0.0 | 90.53 Neigh | 0.47423 | 0.47423 | 0.47423 | 0.0 | 2.82 Comm | 0.38143 | 0.38143 | 0.38143 | 0.0 | 2.27 Output | 0.00029755 | 0.00029755 | 0.00029755 | 0.0 | 0.00 Modify | 0.0016994 | 0.0016994 | 0.0016994 | 0.0 | 0.01 Other | | 0.7352 | | | 4.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5872 ave 5872 max 5872 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35784 ave 35784 max 35784 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35784 Ave neighs/atom = 308.483 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 : 1266099 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1266099 -343.83459 -343.83459 -193.55879 301.47655 2.9347329 -885.08766 -343.83459 0 1266100 -343.8349 -343.8349 132.37369 174.21653 89.252978 133.65157 -343.8349 0 1266200 -343.83911 -343.83911 9.8344961 8.1043359 -5.0846658 26.483818 -343.83911 0 1266300 -343.83918 -343.83918 -5.3930169 -5.5006356 -11.605535 0.92712 -343.83918 0 1266400 -343.83919 -343.83919 -0.073124336 -0.33822187 -0.19295426 0.31180312 -343.83919 0 1266500 -343.83919 -343.83919 -0.58007428 -0.39762543 -0.38914776 -0.95344965 -343.83919 0 1266600 -343.83919 -343.83919 -0.26307189 -0.26659796 -0.17888313 -0.34373457 -343.83919 0 1266700 -343.83919 -343.83919 -0.024539677 -0.078320834 -0.083461029 0.088162833 -343.83919 0 1266736 -343.83919 -343.83919 0.0041095353 0.0066478872 0.01809736 -0.012416641 -343.83919 0 Loop time of 13.9644 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 = -343.83458823 -343.83918608 -343.83918608 Force two-norm initial, final = 1.18854 3.74376e-05 Force max component initial, final = 1.08803 2.22426e-05 Final line search alpha, max atom move = 1 2.22426e-05 Iterations, force evaluations = 637 1274 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.188 | 12.188 | 12.188 | 0.0 | 87.28 Neigh | 0.80911 | 0.80911 | 0.80911 | 0.0 | 5.79 Comm | 0.22385 | 0.22385 | 0.22385 | 0.0 | 1.60 Output | 0.020659 | 0.020659 | 0.020659 | 0.0 | 0.15 Modify | 0.0014651 | 0.0014651 | 0.0014651 | 0.0 | 0.01 Other | | 0.7215 | | | 5.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5881 ave 5881 max 5881 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35788 ave 35788 max 35788 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35788 Ave neighs/atom = 308.517 Neighbor list builds = 110 Dangerous builds = 65 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1266736 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1266736 -343.97365 -343.97365 -228.4823 308.26451 9.668376 -1003.3798 -343.97365 0 1266800 -343.97938 -343.97938 23.497489 -7.851858 31.438923 46.905402 -343.97938 0 1266900 -343.97959 -343.97959 -1.2073533 -3.7371821 2.3638634 -2.2487413 -343.97959 0 1267000 -343.9796 -343.9796 0.14699075 0.070501066 0.60493695 -0.23446577 -343.9796 0 1267100 -343.9796 -343.9796 -0.23498828 -0.4209878 -0.073592088 -0.21038497 -343.9796 0 1267200 -343.9796 -343.9796 0.01158726 0.00769663 -0.030362975 0.057428126 -343.9796 0 1267300 -343.9796 -343.9796 0.024336573 0.0034136578 0.079506227 -0.0099101652 -343.9796 0 1267400 -343.9796 -343.9796 -0.0060751223 -0.0039095873 -0.011410982 -0.0029047977 -343.9796 0 1267500 -343.9796 -343.9796 -0.0014116842 -0.0052158345 0.0019123298 -0.0009315478 -343.9796 0 1267600 -343.9796 -343.9796 -7.0285797e-06 -8.2516536e-06 -9.2622545e-06 -3.5718309e-06 -343.9796 0 1267700 -343.9796 -343.9796 -4.2259629e-08 5.5772453e-08 -1.5263476e-07 -2.9916582e-08 -343.9796 0 1267773 -343.9796 -343.9796 -7.55782e-09 -6.9855283e-09 -9.2423302e-09 -6.4456016e-09 -343.9796 0 Loop time of 22.1789 on 1 procs for 1037 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.973645079 -343.979595932 -343.979595932 Force two-norm initial, final = 1.33464 1.77805e-11 Force max component initial, final = 1.23311 1.13559e-11 Final line search alpha, max atom move = 1 1.13559e-11 Iterations, force evaluations = 1037 2074 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.833 | 19.833 | 19.833 | 0.0 | 89.42 Neigh | 0.72226 | 0.72226 | 0.72226 | 0.0 | 3.26 Comm | 0.51677 | 0.51677 | 0.51677 | 0.0 | 2.33 Output | 0.00041318 | 0.00041318 | 0.00041318 | 0.0 | 0.00 Modify | 0.022737 | 0.022737 | 0.022737 | 0.0 | 0.10 Other | | 1.084 | | | 4.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5881 ave 5881 max 5881 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35815 ave 35815 max 35815 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35815 Ave neighs/atom = 308.75 Neighbor list builds = 103 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 : 1267773 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1267773 -344.12564 -344.12564 -244.24399 318.56184 26.239944 -1077.5338 -344.12564 0 1267800 -344.13188 -344.13188 -27.937961 -36.357387 -13.175476 -34.281019 -344.13188 0 1267900 -344.13259 -344.13259 -30.129849 -63.497541 -33.081868 6.1898634 -344.13259 0 1268000 -344.13265 -344.13265 -0.695173 4.7062802 1.2544232 -8.0462224 -344.13265 0 1268100 -344.13265 -344.13265 5.5607726 5.6501743 8.5250552 2.5070883 -344.13265 0 1268200 -344.13265 -344.13265 -2.7099737 0.32407504 -2.8310509 -5.6229453 -344.13265 0 1268300 -344.13265 -344.13265 -0.0056418989 -0.03971279 -0.01027128 0.033058373 -344.13265 0 1268400 -344.13265 -344.13265 0.0032063904 0.0025488561 0.0039278122 0.0031425027 -344.13265 0 1268500 -344.13265 -344.13265 -4.8799782e-07 1.2490998e-05 2.0753041e-05 -3.4708033e-05 -344.13265 0 1268600 -344.13265 -344.13265 6.5990652e-10 2.1856757e-09 -5.2807789e-09 5.0748228e-09 -344.13265 0 1268657 -344.13265 -344.13265 -1.2893863e-09 -9.1592033e-09 7.202574e-09 -1.9115295e-09 -344.13265 0 Loop time of 20.1774 on 1 procs for 884 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -344.12564087 -344.132652092 -344.132652092 Force two-norm initial, final = 1.42948 1.47907e-11 Force max component initial, final = 1.32384 1.12468e-11 Final line search alpha, max atom move = 1 1.12468e-11 Iterations, force evaluations = 884 1768 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.628 | 16.628 | 16.628 | 0.0 | 82.41 Neigh | 1.9092 | 1.9092 | 1.9092 | 0.0 | 9.46 Comm | 0.47496 | 0.47496 | 0.47496 | 0.0 | 2.35 Output | 0.00038385 | 0.00038385 | 0.00038385 | 0.0 | 0.00 Modify | 0.0019033 | 0.0019033 | 0.0019033 | 0.0 | 0.01 Other | | 1.163 | | | 5.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5881 ave 5881 max 5881 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35823 ave 35823 max 35823 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35823 Ave neighs/atom = 308.819 Neighbor list builds = 264 Dangerous builds = 166 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1268657 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1268657 -344.28431 -344.28431 -253.42391 296.0834 37.738292 -1094.0934 -344.28431 0 1268700 -344.29126 -344.29126 -18.979472 5.0468193 24.369903 -86.355137 -344.29126 0 1268800 -344.29176 -344.29176 -5.1310314 -2.4024748 1.6844192 -14.675039 -344.29176 0 1268900 -344.29178 -344.29178 -2.5381948 -1.48287 -1.0810869 -5.0506276 -344.29178 0 1269000 -344.29178 -344.29178 1.0803374 1.1422138 1.4765512 0.62224731 -344.29178 0 1269100 -344.29179 -344.29179 0.32540774 0.31300831 0.29213866 0.37107627 -344.29179 0 1269200 -344.29179 -344.29179 -0.022359498 0.04644365 0.0085110471 -0.12203319 -344.29179 0 1269300 -344.29179 -344.29179 0.0024619518 -0.010802107 0.020448414 -0.0022604522 -344.29179 0 1269349 -344.29179 -344.29179 -0.00097004368 0.0060764908 -0.0064677248 -0.002518897 -344.29179 0 Loop time of 15.4409 on 1 procs for 692 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -344.284310643 -344.29178545 -344.29178545 Force two-norm initial, final = 1.44422 2.94899e-05 Force max component initial, final = 1.34375 7.94156e-06 Final line search alpha, max atom move = 1 7.94156e-06 Iterations, force evaluations = 692 1384 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.408 | 13.408 | 13.408 | 0.0 | 86.83 Neigh | 0.97745 | 0.97745 | 0.97745 | 0.0 | 6.33 Comm | 0.34845 | 0.34845 | 0.34845 | 0.0 | 2.26 Output | 0.00029802 | 0.00029802 | 0.00029802 | 0.0 | 0.00 Modify | 0.0014422 | 0.0014422 | 0.0014422 | 0.0 | 0.01 Other | | 0.7055 | | | 4.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5873 ave 5873 max 5873 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35850 ave 35850 max 35850 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35850 Ave neighs/atom = 309.052 Neighbor list builds = 166 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 : 1269349 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1269349 -344.44126 -344.44126 -249.02928 254.91824 63.192735 -1065.1988 -344.44126 0 1269400 -344.44806 -344.44806 150.64126 133.72697 215.91446 102.28236 -344.44806 0 1269500 -344.44848 -344.44848 6.7198208 5.6639843 4.4969556 9.9985225 -344.44848 0 1269600 -344.44849 -344.44849 3.5021048 5.1101407 3.1984063 2.1977674 -344.44849 0 1269700 -344.44849 -344.44849 -0.054624981 -0.040841867 -0.058367955 -0.06466512 -344.44849 0 1269800 -344.44849 -344.44849 0.020283514 0.025288592 0.036350771 -0.00078882244 -344.44849 0 1269890 -344.44849 -344.44849 0.020927396 0.016947611 0.023464366 0.022370211 -344.44849 0 Loop time of 11.8885 on 1 procs for 541 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -344.441260759 -344.448487384 -344.448487384 Force two-norm initial, final = 1.39803 4.63737e-05 Force max component initial, final = 1.30784 2.8802e-05 Final line search alpha, max atom move = 1 2.8802e-05 Iterations, force evaluations = 541 1082 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.611 | 10.611 | 10.611 | 0.0 | 89.25 Neigh | 0.61073 | 0.61073 | 0.61073 | 0.0 | 5.14 Comm | 0.22112 | 0.22112 | 0.22112 | 0.0 | 1.86 Output | 0.00021482 | 0.00021482 | 0.00021482 | 0.0 | 0.00 Modify | 0.0011837 | 0.0011837 | 0.0011837 | 0.0 | 0.01 Other | | 0.4444 | | | 3.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5881 ave 5881 max 5881 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35850 ave 35850 max 35850 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35850 Ave neighs/atom = 309.052 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 : 1269890 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1269890 -344.58645 -344.58645 -235.60891 176.73261 95.565449 -979.12479 -344.58645 0 1269900 -344.59115 -344.59115 35.904304 47.637065 93.132932 -33.057084 -344.59115 0 1270000 -344.59259 -344.59259 0.85167993 -2.372888 28.619598 -23.691671 -344.59259 0 1270100 -344.59263 -344.59263 -3.5707675 -2.7062816 1.0207938 -9.0268146 -344.59263 0 1270200 -344.59263 -344.59263 0.30965244 -1.2194191 -1.0150388 3.1634153 -344.59263 0 1270300 -344.59264 -344.59264 0.20579744 -0.037235736 0.22400892 0.43061915 -344.59264 0 1270400 -344.59264 -344.59264 -0.34624023 -0.28486485 -0.12341961 -0.63043623 -344.59264 0 1270500 -344.59264 -344.59264 -0.057587422 -0.092080804 -0.067921071 -0.012760392 -344.59264 0 1270600 -344.59264 -344.59264 0.5326398 0.4453827 0.39734493 0.75519176 -344.59264 0 1270700 -344.59264 -344.59264 0.0011425849 -0.0028287564 0.028058261 -0.02180175 -344.59264 0 1270800 -344.59264 -344.59264 -0.02294431 -0.050548848 0.05312079 -0.071404872 -344.59264 0 1270900 -344.59264 -344.59264 -0.040115721 -0.049363047 -0.033653527 -0.037330587 -344.59264 0 1271000 -344.59264 -344.59264 -0.023384764 -0.017997864 -0.029255559 -0.022900869 -344.59264 0 1271100 -344.59264 -344.59264 -5.6575576e-06 -4.3334985e-05 3.7634148e-05 -1.1271836e-05 -344.59264 0 1271167 -344.59264 -344.59264 6.4100999e-07 1.2078674e-07 1.1967053e-06 6.0553787e-07 -344.59264 0 Loop time of 27.1725 on 1 procs for 1277 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -344.586453229 -344.592635963 -344.592635963 Force two-norm initial, final = 1.27432 1.70023e-09 Force max component initial, final = 1.2018 1.46846e-09 Final line search alpha, max atom move = 1 1.46846e-09 Iterations, force evaluations = 1277 2554 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.525 | 24.525 | 24.525 | 0.0 | 90.26 Neigh | 0.85786 | 0.85786 | 0.85786 | 0.0 | 3.16 Comm | 0.45872 | 0.45872 | 0.45872 | 0.0 | 1.69 Output | 0.00053501 | 0.00053501 | 0.00053501 | 0.0 | 0.00 Modify | 0.0026917 | 0.0026917 | 0.0026917 | 0.0 | 0.01 Other | | 1.328 | | | 4.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5880 ave 5880 max 5880 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35878 ave 35878 max 35878 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35878 Ave neighs/atom = 309.293 Neighbor list builds = 123 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 : 1271167 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1271167 -344.70921 -344.70921 -198.19914 84.56053 135.39174 -814.54969 -344.70921 0 1271200 -344.71291 -344.71291 -62.296964 -138.31293 -117.18669 68.608738 -344.71291 0 1271300 -344.71346 -344.71346 3.2451907 12.270161 17.166471 -19.701059 -344.71346 0 1271400 -344.71355 -344.71355 -6.0623738 -10.611477 -9.9358745 2.3602305 -344.71355 0 1271500 -344.71355 -344.71355 1.9481158 1.0021787 1.3060182 3.5361504 -344.71355 0 1271600 -344.71355 -344.71355 -1.67229 -3.993569 3.2466021 -4.2699032 -344.71355 0 1271700 -344.71355 -344.71355 0.62377806 0.75545182 0.65514792 0.46073444 -344.71355 0 1271800 -344.71355 -344.71355 0.032878292 0.037211267 0.076288783 -0.014865173 -344.71355 0 1271900 -344.71355 -344.71355 0.00016260106 8.3629266e-05 0.0002136323 0.0001905416 -344.71355 0 1271924 -344.71355 -344.71355 0.0010858575 0.0011097435 0.0010190582 0.0011287707 -344.71355 0 Loop time of 18.0904 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 = -344.709210102 -344.713550502 -344.713550502 Force two-norm initial, final = 1.05895 2.3944e-06 Force max component initial, final = 0.999515 1.38531e-06 Final line search alpha, max atom move = 1 1.38531e-06 Iterations, force evaluations = 757 1514 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.411 | 14.411 | 14.411 | 0.0 | 79.66 Neigh | 2.3261 | 2.3261 | 2.3261 | 0.0 | 12.86 Comm | 0.44121 | 0.44121 | 0.44121 | 0.0 | 2.44 Output | 0.00033569 | 0.00033569 | 0.00033569 | 0.0 | 0.00 Modify | 0.021981 | 0.021981 | 0.021981 | 0.0 | 0.12 Other | | 0.8901 | | | 4.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5879 ave 5879 max 5879 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35886 ave 35886 max 35886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35886 Ave neighs/atom = 309.362 Neighbor list builds = 346 Dangerous builds = 250 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1271924 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1271924 -344.79906 -344.79906 -143.76608 -15.680162 179.03153 -594.64962 -344.79906 0 1272000 -344.80133 -344.80133 9.102198 -7.824503 37.321056 -2.1899586 -344.80133 0 1272100 -344.80138 -344.80138 0.9994098 3.1119561 2.5056976 -2.6194242 -344.80138 0 1272200 -344.80138 -344.80138 0.46044088 -0.60567638 0.78093852 1.2060605 -344.80138 0 1272300 -344.80138 -344.80138 -0.19160082 -0.22310236 0.036309602 -0.38800971 -344.80138 0 1272359 -344.80138 -344.80138 0.010455339 -0.0034660479 0.0069851571 0.027846909 -344.80138 0 Loop time of 9.67529 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 = -344.79905667 -344.80138344 -344.80138344 Force two-norm initial, final = 0.791059 5.28979e-05 Force max component initial, final = 0.729519 3.41671e-05 Final line search alpha, max atom move = 1 3.41671e-05 Iterations, force evaluations = 435 870 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.0806 | 8.0806 | 8.0806 | 0.0 | 83.52 Neigh | 0.73952 | 0.73952 | 0.73952 | 0.0 | 7.64 Comm | 0.24703 | 0.24703 | 0.24703 | 0.0 | 2.55 Output | 0.00014591 | 0.00014591 | 0.00014591 | 0.0 | 0.00 Modify | 0.00091648 | 0.00091648 | 0.00091648 | 0.0 | 0.01 Other | | 0.6071 | | | 6.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5878 ave 5878 max 5878 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35902 ave 35902 max 35902 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35902 Ave neighs/atom = 309.5 Neighbor list builds = 103 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 : 1272359 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1272359 -344.84857 -344.84857 -71.787511 -129.67326 228.36106 -314.05033 -344.84857 0 1272400 -344.84926 -344.84926 -28.710658 -27.32505 -67.578909 8.7719853 -344.84926 0 1272500 -344.84929 -344.84929 0.88751789 0.31163806 0.39793718 1.9529784 -344.84929 0 1272600 -344.84929 -344.84929 -0.4324889 0.53081348 -0.13971432 -1.6885659 -344.84929 0 1272700 -344.84929 -344.84929 -0.093198421 -0.045559051 -0.00070091787 -0.23333529 -344.84929 0 1272800 -344.84929 -344.84929 0.016572049 -0.056231264 -0.15735917 0.26330658 -344.84929 0 1272900 -344.84929 -344.84929 0.011197687 -0.0025530904 -0.0063970136 0.042543165 -344.84929 0 1273000 -344.84929 -344.84929 0.04225007 0.039415261 0.037999867 0.049335083 -344.84929 0 1273062 -344.84929 -344.84929 0.010964097 -0.0034919984 -0.012536909 0.048921199 -344.84929 0 Loop time of 15.0525 on 1 procs for 703 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -344.848571984 -344.849294464 -344.849294464 Force two-norm initial, final = 0.515862 8.05826e-05 Force max component initial, final = 0.385219 6.00119e-05 Final line search alpha, max atom move = 1 6.00119e-05 Iterations, force evaluations = 703 1406 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.448 | 13.448 | 13.448 | 0.0 | 89.34 Neigh | 0.62538 | 0.62538 | 0.62538 | 0.0 | 4.15 Comm | 0.24959 | 0.24959 | 0.24959 | 0.0 | 1.66 Output | 0.00026703 | 0.00026703 | 0.00026703 | 0.0 | 0.00 Modify | 0.001502 | 0.001502 | 0.001502 | 0.0 | 0.01 Other | | 0.7278 | | | 4.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5886 ave 5886 max 5886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35926 ave 35926 max 35926 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35926 Ave neighs/atom = 309.707 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 : 1273062 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1273062 -344.85574 -344.85574 -11.622727 -257.47931 265.48746 -42.87633 -344.85574 0 1273100 -344.85585 -344.85585 -3.1623937 -5.5738577 -3.0917059 -0.82161743 -344.85585 0 1273200 -344.85585 -344.85585 0.74351704 1.043546 0.10228032 1.0847248 -344.85585 0 1273300 -344.85585 -344.85585 -0.22489683 -0.24028847 -0.36569675 -0.068705265 -344.85585 0 1273400 -344.85585 -344.85585 -0.0093006995 0.13467742 0.015996354 -0.17857588 -344.85585 0 1273409 -344.85585 -344.85585 0.031756418 0.027659609 0.030543382 0.037066264 -344.85585 0 Loop time of 7.34171 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 = -344.855741665 -344.855850975 -344.855850975 Force two-norm initial, final = 0.457736 7.5498e-05 Force max component initial, final = 0.325626 4.54629e-05 Final line search alpha, max atom move = 1 4.54629e-05 Iterations, force evaluations = 347 694 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.4653 | 6.4653 | 6.4653 | 0.0 | 88.06 Neigh | 0.23614 | 0.23614 | 0.23614 | 0.0 | 3.22 Comm | 0.21472 | 0.21472 | 0.21472 | 0.0 | 2.92 Output | 0.00015879 | 0.00015879 | 0.00015879 | 0.0 | 0.00 Modify | 0.00072145 | 0.00072145 | 0.00072145 | 0.0 | 0.01 Other | | 0.4247 | | | 5.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5886 ave 5886 max 5886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35930 ave 35930 max 35930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35930 Ave neighs/atom = 309.741 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 : 1273409 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1273409 -344.82459 -344.82459 54.216398 -349.78648 287.88885 224.54683 -344.82459 0 1273500 -344.82502 -344.82502 -7.3849083 -1.0836255 -16.617762 -4.4533376 -344.82502 0 1273600 -344.82503 -344.82503 5.6998511 5.9334939 4.5573461 6.6087133 -344.82503 0 1273700 -344.82503 -344.82503 -0.1690737 -0.14538187 -0.1851456 -0.17669364 -344.82503 0 1273800 -344.82503 -344.82503 -0.0044071668 -0.010399014 -0.028291771 0.025469284 -344.82503 0 1273900 -344.82503 -344.82503 -0.00093867153 -0.017409661 0.0060667102 0.0085269357 -344.82503 0 1274000 -344.82503 -344.82503 4.3319872e-05 3.5040499e-05 -7.9656336e-05 0.00017457545 -344.82503 0 1274031 -344.82503 -344.82503 2.3588391e-06 1.1925027e-05 -2.171051e-05 1.6862e-05 -344.82503 0 Loop time of 13.3592 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 = -344.824593805 -344.825030074 -344.825030074 Force two-norm initial, final = 0.62553 3.96877e-08 Force max component initial, final = 0.429016 2.66239e-08 Final line search alpha, max atom move = 1 2.66239e-08 Iterations, force evaluations = 622 1244 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.041 | 12.041 | 12.041 | 0.0 | 90.13 Neigh | 0.42121 | 0.42121 | 0.42121 | 0.0 | 3.15 Comm | 0.21899 | 0.21899 | 0.21899 | 0.0 | 1.64 Output | 0.00022292 | 0.00022292 | 0.00022292 | 0.0 | 0.00 Modify | 0.0013375 | 0.0013375 | 0.0013375 | 0.0 | 0.01 Other | | 0.6768 | | | 5.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5895 ave 5895 max 5895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35942 ave 35942 max 35942 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35942 Ave neighs/atom = 309.845 Neighbor list builds = 64 Dangerous builds = 34 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1274031 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1274031 -344.76377 -344.76377 95.036873 -425.05875 292.74543 417.42394 -344.76377 0 1274100 -344.76497 -344.76497 -19.635791 13.977037 -28.276103 -44.608306 -344.76497 0 1274200 -344.765 -344.765 1.3831356 0.78494222 1.7700432 1.5944213 -344.765 0 1274300 -344.765 -344.765 -0.22717559 -1.2584102 -0.70702537 1.2839088 -344.765 0 1274400 -344.765 -344.765 -0.023933179 -0.073556838 0.030773936 -0.029016634 -344.765 0 1274500 -344.765 -344.765 0.0023276887 0.014429018 0.0082529513 -0.015698903 -344.765 0 1274600 -344.765 -344.765 -2.015913e-05 -0.00021435594 0.00024765409 -9.3775544e-05 -344.765 0 1274635 -344.765 -344.765 0.00013567085 0.00021435387 0.00011042809 8.2230584e-05 -344.765 0 Loop time of 13.0991 on 1 procs for 604 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -344.763767375 -344.765001239 -344.765001239 Force two-norm initial, final = 0.828219 3.13874e-07 Force max component initial, final = 0.521367 2.6303e-07 Final line search alpha, max atom move = 1 2.6303e-07 Iterations, force evaluations = 604 1208 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.556 | 11.556 | 11.556 | 0.0 | 88.22 Neigh | 0.52368 | 0.52368 | 0.52368 | 0.0 | 4.00 Comm | 0.3084 | 0.3084 | 0.3084 | 0.0 | 2.35 Output | 0.0002141 | 0.0002141 | 0.0002141 | 0.0 | 0.00 Modify | 0.021657 | 0.021657 | 0.021657 | 0.0 | 0.17 Other | | 0.6896 | | | 5.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5886 ave 5886 max 5886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35942 ave 35942 max 35942 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35942 Ave neighs/atom = 309.845 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 : 1274635 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1274635 -344.68412 -344.68412 132.29739 -443.86408 286.89721 553.85903 -344.68412 0 1274700 -344.6861 -344.6861 -3.0160076 -1.0811454 -2.501885 -5.4649925 -344.6861 0 1274800 -344.68615 -344.68615 -3.6994706 -5.0128053 -7.1680516 1.082445 -344.68615 0 1274900 -344.68615 -344.68615 1.5850854 1.7926115 2.2314708 0.73117387 -344.68615 0 1275000 -344.68615 -344.68615 0.028721637 -0.52254017 0.75419199 -0.14548691 -344.68615 0 1275100 -344.68615 -344.68615 0.08394448 0.086181426 0.093455646 0.072196368 -344.68615 0 1275200 -344.68615 -344.68615 0.12718351 0.22084556 0.175907 -0.015202041 -344.68615 0 1275300 -344.68615 -344.68615 0.072786697 0.10397016 0.1154146 -0.0010246677 -344.68615 0 1275400 -344.68615 -344.68615 0.02914919 0.16929146 -0.18453255 0.10268867 -344.68615 0 1275500 -344.68615 -344.68615 0.0055256816 0.0079647222 0.0017987183 0.0068136043 -344.68615 0 1275600 -344.68615 -344.68615 0.00013323905 0.00013638144 1.3650312e-05 0.00024968538 -344.68615 0 1275700 -344.68615 -344.68615 2.1579738e-06 2.4028383e-06 2.0259744e-06 2.0451087e-06 -344.68615 0 1275800 -344.68615 -344.68615 -4.6190876e-10 -2.3580005e-08 3.4931016e-08 -1.2736738e-08 -344.68615 0 1275888 -344.68615 -344.68615 -8.1260763e-09 -6.5777111e-09 -9.7394097e-09 -8.0611081e-09 -344.68615 0 Loop time of 26.8653 on 1 procs for 1253 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -344.684123401 -344.686149865 -344.686149865 Force two-norm initial, final = 0.960143 1.77404e-11 Force max component initial, final = 0.679417 1.19465e-11 Final line search alpha, max atom move = 1 1.19465e-11 Iterations, force evaluations = 1253 2506 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.338 | 24.338 | 24.338 | 0.0 | 90.59 Neigh | 0.71898 | 0.71898 | 0.71898 | 0.0 | 2.68 Comm | 0.33601 | 0.33601 | 0.33601 | 0.0 | 1.25 Output | 0.016806 | 0.016806 | 0.016806 | 0.0 | 0.06 Modify | 0.039448 | 0.039448 | 0.039448 | 0.0 | 0.15 Other | | 1.416 | | | 5.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5886 ave 5886 max 5886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35922 ave 35922 max 35922 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35922 Ave neighs/atom = 309.672 Neighbor list builds = 124 Dangerous builds = 74 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1275888 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1275888 -344.59646 -344.59646 141.62447 -447.19556 267.46815 604.60083 -344.59646 0 1275900 -344.59836 -344.59836 -13.311112 13.857285 -91.255614 37.464992 -344.59836 0 1276000 -344.59884 -344.59884 -2.9394189 -2.4794844 -1.7981403 -4.540632 -344.59884 0 1276100 -344.59885 -344.59885 -0.77191882 0.4155679 -0.58571437 -2.14561 -344.59885 0 1276200 -344.59885 -344.59885 0.37567274 0.21790026 -0.11396391 1.0230819 -344.59885 0 1276300 -344.59885 -344.59885 -0.33588318 0.1400163 -0.3114921 -0.83617373 -344.59885 0 1276400 -344.59885 -344.59885 -0.066507723 -0.041143912 0.01573454 -0.1741138 -344.59885 0 1276500 -344.59885 -344.59885 -0.069545387 -0.091308769 -0.024662833 -0.092664559 -344.59885 0 1276600 -344.59885 -344.59885 -0.0012415307 0.0048424776 0.0066020447 -0.015169114 -344.59885 0 1276700 -344.59885 -344.59885 5.2871175e-06 -5.2945614e-05 9.9822675e-05 -3.1015708e-05 -344.59885 0 1276800 -344.59885 -344.59885 4.0717734e-08 -9.9715717e-07 1.554135e-06 -4.3482458e-07 -344.59885 0 1276868 -344.59885 -344.59885 -3.2189678e-08 -6.8397472e-08 -2.5233543e-08 -2.938019e-09 -344.59885 0 Loop time of 20.8216 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 = -344.596460759 -344.598853548 -344.598853548 Force two-norm initial, final = 1.00386 9.65269e-11 Force max component initial, final = 0.741764 8.39525e-11 Final line search alpha, max atom move = 1 8.39525e-11 Iterations, force evaluations = 980 1960 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.759 | 18.759 | 18.759 | 0.0 | 90.09 Neigh | 0.59777 | 0.59777 | 0.59777 | 0.0 | 2.87 Comm | 0.42236 | 0.42236 | 0.42236 | 0.0 | 2.03 Output | 0.00036049 | 0.00036049 | 0.00036049 | 0.0 | 0.00 Modify | 0.002058 | 0.002058 | 0.002058 | 0.0 | 0.01 Other | | 1.04 | | | 5.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5878 ave 5878 max 5878 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35906 ave 35906 max 35906 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35906 Ave neighs/atom = 309.534 Neighbor list builds = 90 Dangerous builds = 53 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1276868 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1276868 -344.51014 -344.51014 149.74495 -412.28309 242.346 619.17193 -344.51014 0 1276900 -344.51234 -344.51234 -81.212296 -40.237563 -56.962982 -146.43634 -344.51234 0 1277000 -344.51251 -344.51251 -0.4578497 -0.22600172 -0.07607087 -1.0714765 -344.51251 0 1277100 -344.51251 -344.51251 1.3258017 1.4623568 1.4801582 1.0348901 -344.51251 0 1277200 -344.51251 -344.51251 -0.014550871 -0.009969653 -0.0060697292 -0.027613231 -344.51251 0 1277300 -344.51251 -344.51251 0.00023065602 7.3339636e-05 0.00030863374 0.00030999467 -344.51251 0 1277400 -344.51251 -344.51251 4.7692896e-06 6.310637e-07 4.2243402e-06 9.4524651e-06 -344.51251 0 1277500 -344.51251 -344.51251 -1.0664094e-09 2.3135892e-09 -2.9221802e-09 -2.5906373e-09 -344.51251 0 1277507 -344.51251 -344.51251 -1.2243628e-09 -1.3066906e-09 -4.1104058e-09 1.7440079e-09 -344.51251 0 Loop time of 13.6753 on 1 procs for 639 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -344.5101424 -344.512508442 -344.512508442 Force two-norm initial, final = 0.984837 1.22572e-11 Force max component initial, final = 0.759756 5.04372e-12 Final line search alpha, max atom move = 1 5.04372e-12 Iterations, force evaluations = 639 1278 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.034 | 12.034 | 12.034 | 0.0 | 88.00 Neigh | 0.51303 | 0.51303 | 0.51303 | 0.0 | 3.75 Comm | 0.33827 | 0.33827 | 0.33827 | 0.0 | 2.47 Output | 0.00027084 | 0.00027084 | 0.00027084 | 0.0 | 0.00 Modify | 0.0013211 | 0.0013211 | 0.0013211 | 0.0 | 0.01 Other | | 0.7886 | | | 5.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5887 ave 5887 max 5887 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35882 ave 35882 max 35882 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35882 Ave neighs/atom = 309.328 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 : 1277507 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1277507 -344.43278 -344.43278 139.89321 -355.98549 204.83006 570.83505 -344.43278 0 1277600 -344.4347 -344.4347 -21.57165 -16.359439 -19.964078 -28.391432 -344.4347 0 1277700 -344.43472 -344.43472 0.34621333 1.9720244 -3.7827854 2.8494009 -344.43472 0 1277800 -344.43472 -344.43472 -1.2913644 -1.1596219 -2.7581973 0.043726022 -344.43472 0 1277900 -344.43472 -344.43472 -0.52063146 -0.65960259 -0.12421198 -0.77807982 -344.43472 0 1278000 -344.43472 -344.43472 -0.22159906 0.01694552 -0.029575699 -0.65216699 -344.43472 0 1278100 -344.43472 -344.43472 -0.12452047 -0.056156774 -0.065687649 -0.25171699 -344.43472 0 1278200 -344.43472 -344.43472 0.25732234 0.32775168 0.31620126 0.12801408 -344.43472 0 1278300 -344.43472 -344.43472 0.0049963049 -0.010239572 0.042309977 -0.01708149 -344.43472 0 1278400 -344.43472 -344.43472 0.0061826197 -0.0050303655 0.0014014534 0.022176771 -344.43472 0 1278500 -344.43472 -344.43472 0.0032126997 -0.0061835009 -0.0066618543 0.022483454 -344.43472 0 1278512 -344.43472 -344.43472 -0.00054191999 -0.010605448 -0.004691452 0.01367114 -344.43472 0 Loop time of 21.3814 on 1 procs for 1005 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -344.432776728 -344.434717485 -344.434717485 Force two-norm initial, final = 0.885724 2.67274e-05 Force max component initial, final = 0.700559 1.67764e-05 Final line search alpha, max atom move = 1 1.67764e-05 Iterations, force evaluations = 1005 2010 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.001 | 19.001 | 19.001 | 0.0 | 88.87 Neigh | 0.72036 | 0.72036 | 0.72036 | 0.0 | 3.37 Comm | 0.36308 | 0.36308 | 0.36308 | 0.0 | 1.70 Output | 0.00035548 | 0.00035548 | 0.00035548 | 0.0 | 0.00 Modify | 0.018383 | 0.018383 | 0.018383 | 0.0 | 0.09 Other | | 1.278 | | | 5.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5889 ave 5889 max 5889 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35818 ave 35818 max 35818 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35818 Ave neighs/atom = 308.776 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 : 1278512 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1278512 -344.36937 -344.36937 116.69248 -280.55492 156.46926 474.16311 -344.36937 0 1278600 -344.37068 -344.37068 -2.0909288 3.341553 -3.2162498 -6.3980895 -344.37068 0 1278700 -344.3707 -344.3707 0.065916761 -2.3837359 -3.5268672 6.1083533 -344.3707 0 1278800 -344.3707 -344.3707 1.6633145 4.5652378 -0.46699973 0.89170553 -344.3707 0 1278900 -344.3707 -344.3707 -0.15379859 -0.34046859 0.21659828 -0.33752546 -344.3707 0 1279000 -344.3707 -344.3707 -0.023015427 -0.0061772813 -0.075684731 0.012815731 -344.3707 0 1279100 -344.3707 -344.3707 -0.030664164 -0.035333882 -0.033564631 -0.023093978 -344.3707 0 1279200 -344.3707 -344.3707 -0.0060224043 0.0025803576 -0.0015465213 -0.019101049 -344.3707 0 1279300 -344.3707 -344.3707 0.00035978624 0.0016838122 0.00024456922 -0.00084902275 -344.3707 0 1279309 -344.3707 -344.3707 -0.0003972823 -0.00057185072 -0.00024507865 -0.00037491754 -344.3707 0 Loop time of 17.2163 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 = -344.369370559 -344.370699252 -344.370699252 Force two-norm initial, final = 0.721817 2.01569e-06 Force max component initial, final = 0.582006 7.02141e-07 Final line search alpha, max atom move = 1 7.02141e-07 Iterations, force evaluations = 797 1594 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.538 | 15.538 | 15.538 | 0.0 | 90.25 Neigh | 0.65337 | 0.65337 | 0.65337 | 0.0 | 3.80 Comm | 0.23213 | 0.23213 | 0.23213 | 0.0 | 1.35 Output | 0.00032449 | 0.00032449 | 0.00032449 | 0.0 | 0.00 Modify | 0.0016956 | 0.0016956 | 0.0016956 | 0.0 | 0.01 Other | | 0.7911 | | | 4.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5889 ave 5889 max 5889 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35834 ave 35834 max 35834 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35834 Ave neighs/atom = 308.914 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 : 1279309 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1279309 -344.32355 -344.32355 82.349581 -198.04506 110.43917 334.65463 -344.32355 0 1279400 -344.32422 -344.32422 -1.2725033 3.1231609 -6.3593871 -0.58128357 -344.32422 0 1279500 -344.32422 -344.32422 -1.0842318 -0.77715015 -1.4472963 -1.0282488 -344.32422 0 1279600 -344.32422 -344.32422 0.54061407 -0.75018262 0.58291536 1.7891095 -344.32422 0 1279700 -344.32422 -344.32422 -0.084320776 -0.21604285 0.14148296 -0.17840244 -344.32422 0 1279800 -344.32422 -344.32422 0.15394085 0.079723435 0.20581216 0.17628697 -344.32422 0 1279900 -344.32422 -344.32422 0.0016026455 -0.00087859771 -0.0016239353 0.0073104697 -344.32422 0 1280000 -344.32422 -344.32422 -4.092599e-05 -3.8322586e-05 -0.0001366148 5.215942e-05 -344.32422 0 1280057 -344.32422 -344.32422 3.3304385e-07 9.3763711e-06 1.4414691e-05 -2.2791931e-05 -344.32422 0 Loop time of 15.9728 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 = -344.323545466 -344.324224663 -344.324224663 Force two-norm initial, final = 0.510165 3.51751e-08 Force max component initial, final = 0.4108 2.79766e-08 Final line search alpha, max atom move = 1 2.79766e-08 Iterations, force evaluations = 748 1496 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.31 | 14.31 | 14.31 | 0.0 | 89.59 Neigh | 0.54673 | 0.54673 | 0.54673 | 0.0 | 3.42 Comm | 0.34503 | 0.34503 | 0.34503 | 0.0 | 2.16 Output | 0.00025892 | 0.00025892 | 0.00025892 | 0.0 | 0.00 Modify | 0.0015888 | 0.0015888 | 0.0015888 | 0.0 | 0.01 Other | | 0.7691 | | | 4.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5889 ave 5889 max 5889 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35822 ave 35822 max 35822 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35822 Ave neighs/atom = 308.81 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 : 1280057 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1280057 -344.29763 -344.29763 39.127669 -122.6925 59.834994 180.24051 -344.29763 0 1280100 -344.29784 -344.29784 -4.4661515 -1.1767068 -5.2723884 -6.9493592 -344.29784 0 1280200 -344.29785 -344.29785 0.50628966 3.207185 3.4159789 -5.1042949 -344.29785 0 1280300 -344.29785 -344.29785 -1.4213922 -3.3991132 -0.96998673 0.10492328 -344.29785 0 1280400 -344.29785 -344.29785 -0.095038934 -0.1405281 -0.31121009 0.16662139 -344.29785 0 1280500 -344.29785 -344.29785 0.048168656 0.13379182 0.058206485 -0.047492335 -344.29785 0 1280600 -344.29785 -344.29785 -0.0098053009 -0.012279495 -0.0024295069 -0.014706901 -344.29785 0 1280671 -344.29785 -344.29785 0.0026655274 0.0060678748 0.0032463556 -0.0013176483 -344.29785 0 Loop time of 12.9914 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 = -344.297626013 -344.297846026 -344.297846026 Force two-norm initial, final = 0.285671 1.07531e-05 Force max component initial, final = 0.221272 7.45006e-06 Final line search alpha, max atom move = 1 7.45006e-06 Iterations, force evaluations = 614 1228 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.779 | 11.779 | 11.779 | 0.0 | 90.67 Neigh | 0.30854 | 0.30854 | 0.30854 | 0.0 | 2.37 Comm | 0.25755 | 0.25755 | 0.25755 | 0.0 | 1.98 Output | 0.00021005 | 0.00021005 | 0.00021005 | 0.0 | 0.00 Modify | 0.0012779 | 0.0012779 | 0.0012779 | 0.0 | 0.01 Other | | 0.6447 | | | 4.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5889 ave 5889 max 5889 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35830 ave 35830 max 35830 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35830 Ave neighs/atom = 308.879 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 : 1280671 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1280671 -344.29289 -344.29289 6.5204934 -22.387799 10.675104 31.274175 -344.29289 0 1280700 -344.29291 -344.29291 -0.63576218 -1.1637017 -2.5912939 1.8477091 -344.29291 0 1280800 -344.29291 -344.29291 -1.1897219 -0.59601588 -1.1545996 -1.8185503 -344.29291 0 1280900 -344.29291 -344.29291 -0.28601403 -0.037595745 -0.17013787 -0.65030848 -344.29291 0 1281000 -344.29291 -344.29291 -0.10636694 -0.382371 -0.22116547 0.28443565 -344.29291 0 1281100 -344.29291 -344.29291 -0.021056902 -0.11988749 0.062894578 -0.0061777944 -344.29291 0 1281179 -344.29291 -344.29291 0.0089348335 -0.00024985752 -0.015455868 0.042510226 -344.29291 0 Loop time of 10.5394 on 1 procs for 508 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -344.292888289 -344.292907697 -344.292907697 Force two-norm initial, final = 0.0528885 5.74701e-05 Force max component initial, final = 0.0383955 5.21898e-05 Final line search alpha, max atom move = 1 5.21898e-05 Iterations, force evaluations = 508 1016 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.7292 | 9.7292 | 9.7292 | 0.0 | 92.31 Neigh | 0.090474 | 0.090474 | 0.090474 | 0.0 | 0.86 Comm | 0.21556 | 0.21556 | 0.21556 | 0.0 | 2.05 Output | 0.00020003 | 0.00020003 | 0.00020003 | 0.0 | 0.00 Modify | 0.017424 | 0.017424 | 0.017424 | 0.0 | 0.17 Other | | 0.4866 | | | 4.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5881 ave 5881 max 5881 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35818 ave 35818 max 35818 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35818 Ave neighs/atom = 308.776 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 : 1281179 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1281179 -344.30941 -344.30941 -32.146066 70.524758 -36.366237 -130.59672 -344.30941 0 1281200 -344.3095 -344.3095 -7.6794692 -31.682551 -2.5209101 11.165054 -344.3095 0 1281300 -344.30951 -344.30951 -0.13273938 -2.3154101 -0.39085405 2.308046 -344.30951 0 1281400 -344.30951 -344.30951 0.012699371 0.14745708 0.22604451 -0.33540348 -344.30951 0 1281500 -344.30951 -344.30951 0.082130539 -0.39270025 0.051995033 0.58709684 -344.30951 0 1281600 -344.30951 -344.30951 0.069008611 0.041733039 0.18798083 -0.022688035 -344.30951 0 1281700 -344.30951 -344.30951 -0.067573441 -0.091670763 -0.072421794 -0.038627767 -344.30951 0 1281749 -344.30951 -344.30951 -6.0932938e-05 0.018131422 -0.0015831789 -0.016731042 -344.30951 0 Loop time of 11.9749 on 1 procs for 570 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -344.309412455 -344.309511205 -344.309511205 Force two-norm initial, final = 0.192653 4.27463e-05 Force max component initial, final = 0.160336 2.22585e-05 Final line search alpha, max atom move = 1 2.22585e-05 Iterations, force evaluations = 570 1140 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.991 | 10.991 | 10.991 | 0.0 | 91.78 Neigh | 0.15019 | 0.15019 | 0.15019 | 0.0 | 1.25 Comm | 0.27354 | 0.27354 | 0.27354 | 0.0 | 2.28 Output | 0.00021076 | 0.00021076 | 0.00021076 | 0.0 | 0.00 Modify | 0.0011961 | 0.0011961 | 0.0011961 | 0.0 | 0.01 Other | | 0.5589 | | | 4.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5881 ave 5881 max 5881 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35798 ave 35798 max 35798 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35798 Ave neighs/atom = 308.603 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 : 1281749 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1281749 -344.34665 -344.34665 -61.024192 166.17689 -88.552081 -260.69738 -344.34665 0 1281800 -344.34707 -344.34707 -22.799876 -20.04509 -23.825383 -24.529154 -344.34707 0 1281900 -344.34708 -344.34708 -2.3898578 -5.4423583 -6.1632537 4.4360387 -344.34708 0 1282000 -344.34709 -344.34709 -0.5021597 -0.7065544 -0.58864755 -0.21127714 -344.34709 0 1282100 -344.34709 -344.34709 0.084657382 0.064927927 0.070509652 0.11853457 -344.34709 0 1282200 -344.34709 -344.34709 -0.063905098 -0.03528089 -0.045851212 -0.11058319 -344.34709 0 1282290 -344.34709 -344.34709 -0.028775617 -0.042393007 0.0023946601 -0.046328504 -344.34709 0 Loop time of 11.8341 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 = -344.346650442 -344.347085288 -344.347085288 Force two-norm initial, final = 0.405613 8.86798e-05 Force max component initial, final = 0.32005 5.68782e-05 Final line search alpha, max atom move = 1 5.68782e-05 Iterations, force evaluations = 541 1082 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.327 | 10.327 | 10.327 | 0.0 | 87.26 Neigh | 0.5974 | 0.5974 | 0.5974 | 0.0 | 5.05 Comm | 0.28111 | 0.28111 | 0.28111 | 0.0 | 2.38 Output | 0.00019598 | 0.00019598 | 0.00019598 | 0.0 | 0.00 Modify | 0.0011277 | 0.0011277 | 0.0011277 | 0.0 | 0.01 Other | | 0.6275 | | | 5.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5872 ave 5872 max 5872 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35810 ave 35810 max 35810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35810 Ave neighs/atom = 308.707 Neighbor list builds = 94 Dangerous builds = 54 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1282290 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1282290 -344.4027 -344.4027 -90.153763 246.00536 -126.21669 -390.24996 -344.4027 0 1282300 -344.40341 -344.40341 -147.96165 -291.47927 -105.4815 -46.924177 -344.40341 0 1282400 -344.40365 -344.40365 -2.3896335 5.7600108 -8.4736103 -4.4553011 -344.40365 0 1282500 -344.40366 -344.40366 -1.4187515 0.84130223 -3.223853 -1.8737038 -344.40366 0 1282600 -344.40366 -344.40366 0.60050986 1.0775094 0.34752256 0.37649763 -344.40366 0 1282700 -344.40366 -344.40366 -0.16330946 -0.22363954 0.20885432 -0.47514317 -344.40366 0 1282800 -344.40366 -344.40366 0.20508542 0.12828364 0.20368445 0.28328816 -344.40366 0 1282900 -344.40366 -344.40366 0.1127403 0.12122999 0.14433666 0.072654254 -344.40366 0 1282952 -344.40366 -344.40366 -0.022303352 -0.014609563 -0.016358346 -0.035942147 -344.40366 0 Loop time of 14.1923 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 = -344.402697399 -344.403661063 -344.403661063 Force two-norm initial, final = 0.603154 5.58881e-05 Force max component initial, final = 0.479061 4.41269e-05 Final line search alpha, max atom move = 1 4.41269e-05 Iterations, force evaluations = 662 1324 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.801 | 12.801 | 12.801 | 0.0 | 90.20 Neigh | 0.4999 | 0.4999 | 0.4999 | 0.0 | 3.52 Comm | 0.27933 | 0.27933 | 0.27933 | 0.0 | 1.97 Output | 0.0002563 | 0.0002563 | 0.0002563 | 0.0 | 0.00 Modify | 0.0014479 | 0.0014479 | 0.0014479 | 0.0 | 0.01 Other | | 0.6102 | | | 4.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5879 ave 5879 max 5879 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35818 ave 35818 max 35818 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35818 Ave neighs/atom = 308.776 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 : 1282952 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1282952 -344.47443 -344.47443 -108.86455 331.64675 -167.22576 -491.01465 -344.47443 0 1283000 -344.47592 -344.47592 27.213305 49.338965 33.090904 -0.78995293 -344.47592 0 1283100 -344.47599 -344.47599 -0.97278872 -1.5736936 1.922825 -3.2674975 -344.47599 0 1283200 -344.47599 -344.47599 -1.0752467 -1.8701465 -1.6865086 0.33091512 -344.47599 0 1283300 -344.47599 -344.47599 -0.48448635 -0.41879801 -0.36375362 -0.67090741 -344.47599 0 1283400 -344.47599 -344.47599 0.19724393 0.21790288 0.27195949 0.10186941 -344.47599 0 1283500 -344.47599 -344.47599 -0.052871536 -0.044424116 -0.054747243 -0.059443249 -344.47599 0 1283600 -344.47599 -344.47599 -0.035412308 -0.015522114 -0.016043121 -0.074671689 -344.47599 0 1283700 -344.47599 -344.47599 -0.00090479803 0.0068263989 -0.0014079582 -0.0081328347 -344.47599 0 1283800 -344.47599 -344.47599 2.5299834e-06 -0.00049029544 0.00051557712 -1.7691723e-05 -344.47599 0 1283900 -344.47599 -344.47599 5.4496647e-09 1.002799e-07 1.0685532e-07 -1.9078622e-07 -344.47599 0 1284000 -344.47599 -344.47599 1.532749e-09 1.1453394e-09 1.5769174e-09 1.8759903e-09 -344.47599 0 1284006 -344.47599 -344.47599 8.5995537e-09 2.5127359e-09 -4.5183055e-09 2.7804231e-08 -344.47599 0 Loop time of 22.3118 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 = -344.474429378 -344.4759904 -344.4759904 Force two-norm initial, final = 0.775731 3.48674e-11 Force max component initial, final = 0.602723 3.41332e-11 Final line search alpha, max atom move = 1 3.41332e-11 Iterations, force evaluations = 1054 2108 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.194 | 20.194 | 20.194 | 0.0 | 90.51 Neigh | 0.54153 | 0.54153 | 0.54153 | 0.0 | 2.43 Comm | 0.3283 | 0.3283 | 0.3283 | 0.0 | 1.47 Output | 0.00045085 | 0.00045085 | 0.00045085 | 0.0 | 0.00 Modify | 0.02262 | 0.02262 | 0.02262 | 0.0 | 0.10 Other | | 1.225 | | | 5.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5878 ave 5878 max 5878 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35835 ave 35835 max 35835 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35835 Ave neighs/atom = 308.922 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 : 1284006 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1284006 -344.55736 -344.55736 -138.86172 374.13019 -208.25177 -582.46359 -344.55736 0 1284100 -344.5595 -344.5595 1.459738 7.1159444 8.2182223 -10.954953 -344.5595 0 1284200 -344.55952 -344.55952 -1.6777853 -1.2054137 -0.18525881 -3.6426833 -344.55952 0 1284300 -344.55952 -344.55952 -0.70666882 -1.8742067 -0.78203208 0.53623238 -344.55952 0 1284400 -344.55952 -344.55952 -0.37960935 -0.5102937 -0.2645937 -0.36394067 -344.55952 0 1284500 -344.55952 -344.55952 -0.025446055 -0.071717599 -0.2212565 0.21663593 -344.55952 0 1284600 -344.55952 -344.55952 0.091922079 0.088706359 0.079136424 0.10792345 -344.55952 0 1284700 -344.55952 -344.55952 0.0065879608 0.0094645374 0.11234031 -0.10204096 -344.55952 0 1284800 -344.55952 -344.55952 -0.00098476449 -0.00064665482 -0.0025040489 0.00019641024 -344.55952 0 1284900 -344.55952 -344.55952 -7.9248982e-05 -0.0001477911 -7.0607778e-05 -1.9348071e-05 -344.55952 0 1285000 -344.55952 -344.55952 -7.6812848e-07 -9.5299835e-07 -5.0027477e-07 -8.5111233e-07 -344.55952 0 1285009 -344.55952 -344.55952 1.7983357e-07 3.4599087e-07 1.7938854e-07 1.4121314e-08 -344.55952 0 Loop time of 21.1952 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 = -344.557359799 -344.559516977 -344.559516977 Force two-norm initial, final = 0.909936 6.50678e-10 Force max component initial, final = 0.71489 4.2448e-10 Final line search alpha, max atom move = 1 4.2448e-10 Iterations, force evaluations = 1003 2006 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.078 | 19.078 | 19.078 | 0.0 | 90.01 Neigh | 0.50022 | 0.50022 | 0.50022 | 0.0 | 2.36 Comm | 0.45081 | 0.45081 | 0.45081 | 0.0 | 2.13 Output | 0.00036192 | 0.00036192 | 0.00036192 | 0.0 | 0.00 Modify | 0.042903 | 0.042903 | 0.042903 | 0.0 | 0.20 Other | | 1.123 | | | 5.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5886 ave 5886 max 5886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35886 ave 35886 max 35886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35886 Ave neighs/atom = 309.362 Neighbor list builds = 76 Dangerous builds = 46 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1285009 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1285009 -344.64529 -344.64529 -138.80997 415.8434 -239.11873 -593.1546 -344.64529 0 1285100 -344.64762 -344.64762 -5.3395901 -8.8798287 -1.4614774 -5.6774641 -344.64762 0 1285200 -344.64764 -344.64764 -1.8339606 -1.5812451 -2.3541986 -1.5664381 -344.64764 0 1285300 -344.64765 -344.64765 -1.5004506 -0.66466383 -0.73571778 -3.10097 -344.64765 0 1285400 -344.64765 -344.64765 0.18097577 0.5536729 0.55363646 -0.56438205 -344.64765 0 1285500 -344.64765 -344.64765 -0.25282765 -0.56204422 -0.54227933 0.34584061 -344.64765 0 1285600 -344.64765 -344.64765 0.15453448 0.22009847 0.21381492 0.029690044 -344.64765 0 1285700 -344.64765 -344.64765 -0.089167565 -0.10882587 -0.10520793 -0.053468893 -344.64765 0 1285800 -344.64765 -344.64765 -0.0040868357 -0.0039866779 -0.0045084272 -0.0037654019 -344.64765 0 1285840 -344.64765 -344.64765 -0.00070022977 -0.0010014763 -0.0004165057 -0.00068270725 -344.64765 0 Loop time of 17.5585 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 = -344.645286386 -344.647645962 -344.647645962 Force two-norm initial, final = 0.959773 1.93657e-06 Force max component initial, final = 0.727891 1.22841e-06 Final line search alpha, max atom move = 1 1.22841e-06 Iterations, force evaluations = 831 1662 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.698 | 15.698 | 15.698 | 0.0 | 89.40 Neigh | 0.59849 | 0.59849 | 0.59849 | 0.0 | 3.41 Comm | 0.2609 | 0.2609 | 0.2609 | 0.0 | 1.49 Output | 0.00032544 | 0.00032544 | 0.00032544 | 0.0 | 0.00 Modify | 0.0017812 | 0.0017812 | 0.0017812 | 0.0 | 0.01 Other | | 0.9994 | | | 5.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5878 ave 5878 max 5878 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35886 ave 35886 max 35886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35886 Ave neighs/atom = 309.362 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 : 1285840 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1285840 -344.72966 -344.72966 -142.0437 425.07068 -270.4765 -580.72529 -344.72966 0 1285900 -344.73183 -344.73183 -7.9994435 -9.0875691 -5.1724363 -9.7383251 -344.73183 0 1286000 -344.73189 -344.73189 1.1050712 -0.53952744 3.2656153 0.58912566 -344.73189 0 1286100 -344.73189 -344.73189 -0.66135444 -0.65897714 -1.4062712 0.08118506 -344.73189 0 1286200 -344.73189 -344.73189 -0.0076504979 -0.029293654 -0.0011584081 0.0075005683 -344.73189 0 1286300 -344.73189 -344.73189 -0.052374569 -0.084604172 0.053977649 -0.12649718 -344.73189 0 1286400 -344.73189 -344.73189 -4.9032423e-05 0.00085221057 -0.0014151079 0.00041580001 -344.73189 0 1286500 -344.73189 -344.73189 -0.00098144099 -0.0019700134 -0.00018382905 -0.0007904805 -344.73189 0 1286521 -344.73189 -344.73189 -0.00015452323 0.020986968 -0.0053662468 -0.016084291 -344.73189 0 Loop time of 14.5002 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 = -344.729655665 -344.731889993 -344.731889993 Force two-norm initial, final = 0.964963 3.36952e-05 Force max component initial, final = 0.712522 2.57379e-05 Final line search alpha, max atom move = 1 2.57379e-05 Iterations, force evaluations = 681 1362 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.219 | 13.219 | 13.219 | 0.0 | 91.16 Neigh | 0.39991 | 0.39991 | 0.39991 | 0.0 | 2.76 Comm | 0.2462 | 0.2462 | 0.2462 | 0.0 | 1.70 Output | 0.016596 | 0.016596 | 0.016596 | 0.0 | 0.11 Modify | 0.0014505 | 0.0014505 | 0.0014505 | 0.0 | 0.01 Other | | 0.617 | | | 4.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5878 ave 5878 max 5878 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35898 ave 35898 max 35898 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35898 Ave neighs/atom = 309.466 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 : 1286521 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1286521 -344.80049 -344.80049 -110.11453 424.41796 -282.83404 -471.92751 -344.80049 0 1286600 -344.80205 -344.80205 0.37787252 5.1824666 -9.056899 5.0080499 -344.80205 0 1286700 -344.80208 -344.80208 -1.7896646 -1.917036 0.39561573 -3.8475735 -344.80208 0 1286800 -344.80208 -344.80208 -0.24584732 -1.0058865 -2.1996652 2.4680098 -344.80208 0 1286900 -344.80208 -344.80208 -0.51010932 -0.47069079 -0.1831989 -0.87643829 -344.80208 0 1287000 -344.80208 -344.80208 0.084804625 0.13744909 0.045660692 0.07130409 -344.80208 0 1287100 -344.80208 -344.80208 -0.018257426 -0.0046273013 0.049499672 -0.09964465 -344.80208 0 1287172 -344.80208 -344.80208 -0.004281216 -0.01218394 0.02113483 -0.021794538 -344.80208 0 Loop time of 14.0371 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 = energy tolerance Energy initial, next-to-last, final = -344.800488902 -344.802079724 -344.802079724 Force two-norm initial, final = 0.869238 6.32267e-05 Force max component initial, final = 0.578942 2.67395e-05 Final line search alpha, max atom move = 1 2.67395e-05 Iterations, force evaluations = 651 1302 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.408 | 12.408 | 12.408 | 0.0 | 88.40 Neigh | 0.58079 | 0.58079 | 0.58079 | 0.0 | 4.14 Comm | 0.37705 | 0.37705 | 0.37705 | 0.0 | 2.69 Output | 0.0002408 | 0.0002408 | 0.0002408 | 0.0 | 0.00 Modify | 0.021828 | 0.021828 | 0.021828 | 0.0 | 0.16 Other | | 0.649 | | | 4.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5878 ave 5878 max 5878 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35878 ave 35878 max 35878 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35878 Ave neighs/atom = 309.293 Neighbor list builds = 83 Dangerous builds = 49 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1287172 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1287172 -344.84696 -344.84696 -70.49748 375.86625 -279.52911 -307.82957 -344.84696 0 1287200 -344.84765 -344.84765 -28.46372 -12.280935 -12.302537 -60.807688 -344.84765 0 1287300 -344.84771 -344.84771 2.676386 -0.045020013 13.074974 -5.0007964 -344.84771 0 1287400 -344.84771 -344.84771 -0.095993905 0.22286379 0.079706267 -0.59055178 -344.84771 0 1287500 -344.84771 -344.84771 -0.0039610394 -8.9510892e-05 -0.6137651 0.6019715 -344.84771 0 1287600 -344.84771 -344.84771 0.10017591 0.021185146 0.34015234 -0.060809746 -344.84771 0 1287700 -344.84771 -344.84771 0.0055770612 0.0082219517 0.0038866649 0.004622567 -344.84771 0 1287800 -344.84771 -344.84771 0.017495024 -0.01161993 0.054349749 0.0097552527 -344.84771 0 1287900 -344.84771 -344.84771 0.00035202399 -0.0060712328 -0.0054458697 0.012573174 -344.84771 0 1288000 -344.84771 -344.84771 -5.499663e-06 -0.00013699735 0.00011512859 5.3697692e-06 -344.84771 0 1288075 -344.84771 -344.84771 4.866982e-08 5.9961311e-07 -4.3051303e-07 -2.3090613e-08 -344.84771 0 Loop time of 19.0353 on 1 procs for 903 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -344.846956647 -344.847709743 -344.847709743 Force two-norm initial, final = 0.696753 1.11936e-09 Force max component initial, final = 0.461043 7.35225e-10 Final line search alpha, max atom move = 1 7.35225e-10 Iterations, force evaluations = 903 1806 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.24 | 17.24 | 17.24 | 0.0 | 90.57 Neigh | 0.53157 | 0.53157 | 0.53157 | 0.0 | 2.79 Comm | 0.38322 | 0.38322 | 0.38322 | 0.0 | 2.01 Output | 0.00033116 | 0.00033116 | 0.00033116 | 0.0 | 0.00 Modify | 0.0019062 | 0.0019062 | 0.0019062 | 0.0 | 0.01 Other | | 0.8784 | | | 4.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5878 ave 5878 max 5878 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35882 ave 35882 max 35882 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35882 Ave neighs/atom = 309.328 Neighbor list builds = 74 Dangerous builds = 40 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1288075 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1288075 -344.85894 -344.85894 -21.475362 295.91439 -279.21889 -81.12159 -344.85894 0 1288100 -344.85909 -344.85909 -21.690863 -17.744073 -22.501066 -24.82745 -344.85909 0 1288200 -344.8591 -344.8591 -0.97721938 3.2969207 -3.1921685 -3.0364104 -344.8591 0 1288300 -344.8591 -344.8591 -0.37569758 -1.4944187 -2.1944212 2.5617472 -344.8591 0 1288400 -344.8591 -344.8591 0.026109793 0.026157182 0.14503317 -0.092860975 -344.8591 0 1288500 -344.8591 -344.8591 7.7348005e-07 -9.3106256e-05 4.4889671e-05 5.0537025e-05 -344.8591 0 1288596 -344.8591 -344.8591 6.1006848e-06 -6.5585691e-06 1.3014358e-06 2.3559188e-05 -344.8591 0 Loop time of 11.0537 on 1 procs for 521 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -344.858941629 -344.859098228 -344.859098228 Force two-norm initial, final = 0.510374 3.05558e-08 Force max component initial, final = 0.362946 2.88964e-08 Final line search alpha, max atom move = 1 2.88964e-08 Iterations, force evaluations = 521 1042 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.264 | 10.264 | 10.264 | 0.0 | 92.86 Neigh | 0.21013 | 0.21013 | 0.21013 | 0.0 | 1.90 Comm | 0.092 | 0.092 | 0.092 | 0.0 | 0.83 Output | 0.00017309 | 0.00017309 | 0.00017309 | 0.0 | 0.00 Modify | 0.0010633 | 0.0010633 | 0.0010633 | 0.0 | 0.01 Other | | 0.486 | | | 4.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5878 ave 5878 max 5878 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35862 ave 35862 max 35862 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35862 Ave neighs/atom = 309.155 Neighbor list builds = 30 Dangerous builds = 17 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1288596 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1288596 -344.8299 -344.8299 40.064637 181.38683 -250.19793 189.00501 -344.8299 0 1288600 -344.83007 -344.83007 24.318647 -228.72723 89.368186 212.31498 -344.83007 0 1288700 -344.8302 -344.8302 -0.91321094 -2.7079375 1.5768192 -1.6085145 -344.8302 0 1288800 -344.83021 -344.83021 -0.80268378 -0.64386556 0.30308007 -2.0672658 -344.83021 0 1288900 -344.83021 -344.83021 1.0510558 0.74834336 0.49058347 1.9142405 -344.83021 0 1289000 -344.83021 -344.83021 0.26755078 0.51547948 0.086109569 0.2010633 -344.83021 0 1289100 -344.83021 -344.83021 0.024937482 0.050025187 -0.011028539 0.035815799 -344.83021 0 1289200 -344.83021 -344.83021 0.00039386462 0.00031349531 -0.00011827765 0.00098637619 -344.83021 0 1289252 -344.83021 -344.83021 0.0010038775 0.0026931579 0.00095513091 -0.00063665636 -344.83021 0 Loop time of 13.8302 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 = -344.829896905 -344.830207588 -344.830207588 Force two-norm initial, final = 0.450618 3.65914e-06 Force max component initial, final = 0.306867 3.30288e-06 Final line search alpha, max atom move = 1 3.30288e-06 Iterations, force evaluations = 656 1312 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.707 | 12.707 | 12.707 | 0.0 | 91.88 Neigh | 0.20118 | 0.20118 | 0.20118 | 0.0 | 1.45 Comm | 0.27175 | 0.27175 | 0.27175 | 0.0 | 1.96 Output | 0.00024414 | 0.00024414 | 0.00024414 | 0.0 | 0.00 Modify | 0.0013947 | 0.0013947 | 0.0013947 | 0.0 | 0.01 Other | | 0.6491 | | | 4.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5880 ave 5880 max 5880 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35874 ave 35874 max 35874 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35874 Ave neighs/atom = 309.259 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 : 1289252 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1289252 -344.75855 -344.75855 119.75196 74.124311 -207.54262 492.6742 -344.75855 0 1289300 -344.76 -344.76 -8.8089168 -19.971685 3.5479701 -10.003036 -344.76 0 1289400 -344.76009 -344.76009 -4.8177805 -1.674026 -2.8232788 -9.9560367 -344.76009 0 1289500 -344.7601 -344.7601 0.80363559 0.81992104 0.84172315 0.74926259 -344.7601 0 1289600 -344.7601 -344.7601 -0.0057649048 0.87968032 -0.98158931 0.084614271 -344.7601 0 1289700 -344.7601 -344.7601 0.089941116 0.021151419 0.018698669 0.22997326 -344.7601 0 1289800 -344.7601 -344.7601 -0.010931933 -0.0011345828 -0.037539098 0.0058778837 -344.7601 0 1289900 -344.7601 -344.7601 0.00027240056 0.0035032369 -0.025700071 0.023014036 -344.7601 0 1290000 -344.7601 -344.7601 -0.0013394683 -0.0012403492 -0.0015212481 -0.0012568077 -344.7601 0 1290100 -344.7601 -344.7601 -5.2577687e-07 -1.7621831e-06 1.0819598e-06 -8.9710731e-07 -344.7601 0 1290200 -344.7601 -344.7601 6.6529582e-09 9.0193524e-09 1.5946398e-09 9.3448823e-09 -344.7601 0 1290240 -344.7601 -344.7601 5.7068166e-09 2.5398788e-08 2.4648159e-09 -1.0743154e-08 -344.7601 0 Loop time of 21.0478 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 = -344.758547431 -344.760097265 -344.760097265 Force two-norm initial, final = 0.685395 3.46993e-11 Force max component initial, final = 0.604288 3.11561e-11 Final line search alpha, max atom move = 1 3.11561e-11 Iterations, force evaluations = 988 1976 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.916 | 18.916 | 18.916 | 0.0 | 89.87 Neigh | 0.54588 | 0.54588 | 0.54588 | 0.0 | 2.59 Comm | 0.51615 | 0.51615 | 0.51615 | 0.0 | 2.45 Output | 0.00037026 | 0.00037026 | 0.00037026 | 0.0 | 0.00 Modify | 0.0021353 | 0.0021353 | 0.0021353 | 0.0 | 0.01 Other | | 1.067 | | | 5.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5881 ave 5881 max 5881 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35866 ave 35866 max 35866 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35866 Ave neighs/atom = 309.19 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 : 1290240 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1290240 -344.64964 -344.64964 183.3699 -48.302028 -165.00932 763.42105 -344.64964 0 1290300 -344.65311 -344.65311 -3.0468338 4.9115911 -15.438757 1.3866648 -344.65311 0 1290400 -344.65318 -344.65318 -5.1781566 -4.6481941 -6.0858395 -4.8004361 -344.65318 0 1290500 -344.65319 -344.65319 0.0051244133 0.2177459 0.22526374 -0.4276364 -344.65319 0 1290600 -344.65319 -344.65319 -0.11287475 -0.16607649 -0.049877337 -0.12267042 -344.65319 0 1290700 -344.65319 -344.65319 0.11097006 0.15922011 0.259338 -0.085647942 -344.65319 0 1290800 -344.65319 -344.65319 -0.00095685775 -0.0014372147 -0.0013631159 -7.0242631e-05 -344.65319 0 1290900 -344.65319 -344.65319 5.6391829e-05 5.2486967e-05 0.0001742028 -5.7514282e-05 -344.65319 0 1291000 -344.65319 -344.65319 -1.0954157e-08 -3.7717487e-07 2.4513559e-07 9.9176807e-08 -344.65319 0 1291027 -344.65319 -344.65319 -5.8662823e-09 -3.0187433e-09 -7.9840428e-09 -6.5960608e-09 -344.65319 0 Loop time of 16.9501 on 1 procs for 787 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -344.649642216 -344.653186665 -344.653186665 Force two-norm initial, final = 0.997939 2.14457e-11 Force max component initial, final = 0.936486 9.79648e-12 Final line search alpha, max atom move = 1 9.79648e-12 Iterations, force evaluations = 787 1574 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.762 | 14.762 | 14.762 | 0.0 | 87.09 Neigh | 0.85951 | 0.85951 | 0.85951 | 0.0 | 5.07 Comm | 0.50564 | 0.50564 | 0.50564 | 0.0 | 2.98 Output | 0.00032401 | 0.00032401 | 0.00032401 | 0.0 | 0.00 Modify | 0.0016084 | 0.0016084 | 0.0016084 | 0.0 | 0.01 Other | | 0.8208 | | | 4.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5890 ave 5890 max 5890 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35850 ave 35850 max 35850 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35850 Ave neighs/atom = 309.052 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 : 1291027 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1291027 -344.51257 -344.51257 233.76668 -158.87243 -122.52002 982.69247 -344.51257 0 1291100 -344.51812 -344.51812 56.100507 43.323293 65.481615 59.496614 -344.51812 0 1291200 -344.51827 -344.51827 19.993123 11.662573 -4.8100564 53.126852 -344.51827 0 1291300 -344.51827 -344.51827 0.36648657 1.7947624 2.5655265 -3.2608292 -344.51827 0 1291400 -344.51827 -344.51827 0.13689947 0.10048165 0.09938837 0.21082839 -344.51827 0 1291500 -344.51827 -344.51827 0.027152407 -0.040495569 -0.0082999474 0.13025274 -344.51827 0 1291600 -344.51827 -344.51827 -0.082643524 -0.075891277 -0.047175574 -0.12486372 -344.51827 0 1291700 -344.51827 -344.51827 0.091723398 0.13064668 0.17493398 -0.030410467 -344.51827 0 1291800 -344.51827 -344.51827 0.00080043157 -0.00051820857 0.0037153619 -0.00079585858 -344.51827 0 1291900 -344.51827 -344.51827 0.00010654768 0.00013279132 8.2211831e-05 0.00010463989 -344.51827 0 1291944 -344.51827 -344.51827 2.1802361e-05 0.00010735457 -0.00015190834 0.00010996085 -344.51827 0 Loop time of 20.0004 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 = -344.512568662 -344.518272795 -344.518272795 Force two-norm initial, final = 1.27908 2.72588e-07 Force max component initial, final = 1.2057 1.86429e-07 Final line search alpha, max atom move = 1 1.86429e-07 Iterations, force evaluations = 917 1834 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.531 | 17.531 | 17.531 | 0.0 | 87.65 Neigh | 1.1723 | 1.1723 | 1.1723 | 0.0 | 5.86 Comm | 0.45343 | 0.45343 | 0.45343 | 0.0 | 2.27 Output | 0.020768 | 0.020768 | 0.020768 | 0.0 | 0.10 Modify | 0.022357 | 0.022357 | 0.022357 | 0.0 | 0.11 Other | | 0.8009 | | | 4.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5890 ave 5890 max 5890 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35842 ave 35842 max 35842 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35842 Ave neighs/atom = 308.983 Neighbor list builds = 178 Dangerous builds = 117 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1291944 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1291944 -344.35853 -344.35853 271.69807 -238.26941 -83.041617 1136.4052 -344.35853 0 1292000 -344.36563 -344.36563 6.4906502 11.48323 0.8617786 7.1269423 -344.36563 0 1292100 -344.36588 -344.36588 -29.099416 1.3634039 -26.95713 -61.704521 -344.36588 0 1292200 -344.36588 -344.36588 -0.5087059 -1.2724192 -0.94932827 0.6956298 -344.36588 0 1292300 -344.36588 -344.36588 0.54913286 -2.2838745 4.9146664 -0.98339338 -344.36588 0 1292400 -344.36588 -344.36588 0.12817265 -0.54175332 0.4352544 0.49101688 -344.36588 0 1292500 -344.36588 -344.36588 0.0024362568 0.003142616 0.0022612127 0.0019049418 -344.36588 0 1292600 -344.36588 -344.36588 -1.1527413e-05 -1.5462603e-05 -8.0802368e-06 -1.1039398e-05 -344.36588 0 1292663 -344.36588 -344.36588 2.8828753e-07 1.8233327e-06 1.743857e-06 -2.7023272e-06 -344.36588 0 Loop time of 15.4031 on 1 procs for 719 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -344.358526008 -344.365884675 -344.365884675 Force two-norm initial, final = 1.48318 9.23938e-09 Force max component initial, final = 1.39464 3.31579e-09 Final line search alpha, max atom move = 1 3.31579e-09 Iterations, force evaluations = 719 1438 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.856 | 13.856 | 13.856 | 0.0 | 89.95 Neigh | 0.63803 | 0.63803 | 0.63803 | 0.0 | 4.14 Comm | 0.18572 | 0.18572 | 0.18572 | 0.0 | 1.21 Output | 0.00024915 | 0.00024915 | 0.00024915 | 0.0 | 0.00 Modify | 0.0015669 | 0.0015669 | 0.0015669 | 0.0 | 0.01 Other | | 0.7218 | | | 4.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5890 ave 5890 max 5890 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35814 ave 35814 max 35814 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35814 Ave neighs/atom = 308.741 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 : 1292663 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1292663 -344.19858 -344.19858 280.62512 -302.68794 -51.326477 1195.8898 -344.19858 0 1292700 -344.20606 -344.20606 34.662601 -56.150666 79.244095 80.894374 -344.20606 0 1292800 -344.20659 -344.20659 -4.1826462 -7.7152397 -5.0343381 0.20163914 -344.20659 0 1292900 -344.20661 -344.20661 -3.1403533 -3.3973924 -2.9061835 -3.1174839 -344.20661 0 1293000 -344.20661 -344.20661 0.82575622 2.3545677 1.5252198 -1.4025188 -344.20661 0 1293100 -344.20661 -344.20661 0.12540038 -0.03830114 0.49384051 -0.079338242 -344.20661 0 1293200 -344.20661 -344.20661 0.036846519 0.036519494 0.023201111 0.050818953 -344.20661 0 1293300 -344.20661 -344.20661 -0.036794844 -0.045822575 -0.040554028 -0.024007931 -344.20661 0 1293400 -344.20661 -344.20661 -3.2962235e-05 0.0017180201 -0.00037009668 -0.0014468102 -344.20661 0 1293500 -344.20661 -344.20661 -5.8218975e-08 -6.5728264e-08 -4.0244483e-08 -6.8684179e-08 -344.20661 0 1293535 -344.20661 -344.20661 -1.3332986e-08 -4.7308414e-09 -2.0878378e-08 -1.4389739e-08 -344.20661 0 Loop time of 18.9614 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 = -344.198580147 -344.206609842 -344.206609842 Force two-norm initial, final = 1.57264 3.70622e-11 Force max component initial, final = 1.46808 2.5637e-11 Final line search alpha, max atom move = 1 2.5637e-11 Iterations, force evaluations = 872 1744 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.749 | 16.749 | 16.749 | 0.0 | 88.33 Neigh | 0.93303 | 0.93303 | 0.93303 | 0.0 | 4.92 Comm | 0.34604 | 0.34604 | 0.34604 | 0.0 | 1.82 Output | 0.00037599 | 0.00037599 | 0.00037599 | 0.0 | 0.00 Modify | 0.0018616 | 0.0018616 | 0.0018616 | 0.0 | 0.01 Other | | 0.9315 | | | 4.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5890 ave 5890 max 5890 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35806 ave 35806 max 35806 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35806 Ave neighs/atom = 308.672 Neighbor list builds = 142 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 : 1293535 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1293535 -344.25626 -344.25626 -71.665239 -4.2697778 122.93729 -333.66322 -344.25626 0 1293600 -344.25697 -344.25697 -1.3893361 2.2179208 -4.5021659 -1.8837633 -344.25697 0 1293700 -344.25699 -344.25699 3.0222169 2.2835959 6.3551669 0.42788782 -344.25699 0 1293800 -344.25699 -344.25699 0.020596103 0.10956723 0.10110221 -0.14888114 -344.25699 0 1293900 -344.25699 -344.25699 -0.0033547134 -0.03562975 0.0017655673 0.023800043 -344.25699 0 1294000 -344.25699 -344.25699 -0.11085397 0.077654873 -0.19450595 -0.21571084 -344.25699 0 1294068 -344.25699 -344.25699 0.020568137 0.021571345 0.035099433 0.0050336349 -344.25699 0 Loop time of 11.4657 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 = -344.256260485 -344.256991941 -344.256991941 Force two-norm initial, final = 0.453981 5.21702e-05 Force max component initial, final = 0.409736 4.30954e-05 Final line search alpha, max atom move = 1 4.30954e-05 Iterations, force evaluations = 533 1066 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.201 | 10.201 | 10.201 | 0.0 | 88.97 Neigh | 0.49624 | 0.49624 | 0.49624 | 0.0 | 4.33 Comm | 0.10024 | 0.10024 | 0.10024 | 0.0 | 0.87 Output | 0.00019503 | 0.00019503 | 0.00019503 | 0.0 | 0.00 Modify | 0.0011108 | 0.0011108 | 0.0011108 | 0.0 | 0.01 Other | | 0.6669 | | | 5.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5890 ave 5890 max 5890 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35830 ave 35830 max 35830 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35830 Ave neighs/atom = 308.879 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 : 1294068 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1294068 -344.09871 -344.09871 267.54761 -340.78086 -1.4074325 1144.8311 -344.09871 0 1294100 -344.10548 -344.10548 2.0273241 -8.5196633 12.737831 1.8638048 -344.10548 0 1294200 -344.10596 -344.10596 -0.47427315 4.473973 -7.4720931 1.5753006 -344.10596 0 1294300 -344.10597 -344.10597 -1.8997172 2.3329373 -7.5740406 -0.45804828 -344.10597 0 1294400 -344.10597 -344.10597 1.3623484 1.546265 1.6146888 0.92609144 -344.10597 0 1294500 -344.10597 -344.10597 0.086270534 0.062618876 0.088641352 0.10755137 -344.10597 0 1294600 -344.10597 -344.10597 0.011559126 0.091284514 0.030232744 -0.08683988 -344.10597 0 1294700 -344.10597 -344.10597 0.0047972279 -0.010093537 0.0051144895 0.019370731 -344.10597 0 1294800 -344.10597 -344.10597 -0.00034392122 -0.0002384099 -0.00024171523 -0.00055163852 -344.10597 0 1294889 -344.10597 -344.10597 -2.4381849e-08 8.5051865e-07 -1.8392618e-06 9.155976e-07 -344.10597 0 Loop time of 17.6525 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 = -344.098713378 -344.105966914 -344.105966914 Force two-norm initial, final = 1.5198 8.46529e-09 Force max component initial, final = 1.40572 2.25891e-09 Final line search alpha, max atom move = 1 2.25891e-09 Iterations, force evaluations = 821 1642 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.676 | 15.676 | 15.676 | 0.0 | 88.80 Neigh | 0.63914 | 0.63914 | 0.63914 | 0.0 | 3.62 Comm | 0.37639 | 0.37639 | 0.37639 | 0.0 | 2.13 Output | 0.00029039 | 0.00029039 | 0.00029039 | 0.0 | 0.00 Modify | 0.0018532 | 0.0018532 | 0.0018532 | 0.0 | 0.01 Other | | 0.959 | | | 5.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5890 ave 5890 max 5890 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35810 ave 35810 max 35810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35810 Ave neighs/atom = 308.707 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 : 1294889 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1294889 -343.95647 -343.95647 255.3476 -345.14208 12.057929 1099.1269 -343.95647 0 1294900 -343.96163 -343.96163 19.599733 33.141177 16.134013 9.5240106 -343.96163 0 1295000 -343.963 -343.963 9.8564038 18.117002 -16.271833 27.724043 -343.963 0 1295100 -343.96301 -343.96301 -2.4830173 -1.5381527 0.36809237 -6.2789917 -343.96301 0 1295200 -343.96301 -343.96301 0.10076806 0.22483558 2.0356421 -1.9581735 -343.96301 0 1295300 -343.96301 -343.96301 1.1376146 1.9598181 0.89306769 0.55995802 -343.96301 0 1295400 -343.96301 -343.96301 -0.75860399 -0.62982817 -1.1428012 -0.50318261 -343.96301 0 1295500 -343.96301 -343.96301 0.023168706 0.043237812 0.024917683 0.0013506237 -343.96301 0 1295600 -343.96301 -343.96301 0.0026447221 0.0054201597 0.0012644698 0.0012495369 -343.96301 0 1295697 -343.96301 -343.96301 -1.0892974e-06 -8.3109941e-06 -1.3095651e-06 6.352667e-06 -343.96301 0 Loop time of 17.8062 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 = -343.95646655 -343.963010282 -343.963010282 Force two-norm initial, final = 1.46482 5.60478e-08 Force max component initial, final = 1.35002 1.26124e-08 Final line search alpha, max atom move = 1 1.26124e-08 Iterations, force evaluations = 808 1616 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.395 | 15.395 | 15.395 | 0.0 | 86.46 Neigh | 1.1016 | 1.1016 | 1.1016 | 0.0 | 6.19 Comm | 0.29879 | 0.29879 | 0.29879 | 0.0 | 1.68 Output | 0.000283 | 0.000283 | 0.000283 | 0.0 | 0.00 Modify | 0.022162 | 0.022162 | 0.022162 | 0.0 | 0.12 Other | | 0.9886 | | | 5.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5889 ave 5889 max 5889 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35822 ave 35822 max 35822 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35822 Ave neighs/atom = 308.81 Neighbor list builds = 152 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 : 1295697 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1295697 -343.82856 -343.82856 219.31845 -340.39098 6.7101031 991.63625 -343.82856 0 1295700 -343.82975 -343.82975 36.430351 66.43594 -836.57742 879.43253 -343.82975 0 1295800 -343.83388 -343.83388 -28.886504 -46.28247 -18.60634 -21.770702 -343.83388 0 1295900 -343.83389 -343.83389 0.38993092 2.0461181 0.31914939 -1.1954747 -343.83389 0 1296000 -343.83389 -343.83389 0.99381146 1.3984267 1.7937805 -0.21077278 -343.83389 0 1296100 -343.83389 -343.83389 0.10649332 -0.16475204 0.19303056 0.29120143 -343.83389 0 1296200 -343.83389 -343.83389 -0.069494147 -0.097534608 -0.15556152 0.044613684 -343.83389 0 1296300 -343.83389 -343.83389 0.002747909 -0.0031823551 -0.0012265846 0.012652667 -343.83389 0 1296400 -343.83389 -343.83389 -0.0037734969 0.00017424325 0.0049849033 -0.016479637 -343.83389 0 1296418 -343.83389 -343.83389 -0.00074972011 -0.004143192 0.0022082706 -0.00031423892 -343.83389 0 Loop time of 15.4545 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 = -343.828556664 -343.833890207 -343.833890207 Force two-norm initial, final = 1.33247 6.36004e-06 Force max component initial, final = 1.21837 5.09288e-06 Final line search alpha, max atom move = 1 5.09288e-06 Iterations, force evaluations = 721 1442 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.773 | 13.773 | 13.773 | 0.0 | 89.12 Neigh | 0.47645 | 0.47645 | 0.47645 | 0.0 | 3.08 Comm | 0.1977 | 0.1977 | 0.1977 | 0.0 | 1.28 Output | 0.00028586 | 0.00028586 | 0.00028586 | 0.0 | 0.00 Modify | 0.0015674 | 0.0015674 | 0.0015674 | 0.0 | 0.01 Other | | 1.005 | | | 6.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5880 ave 5880 max 5880 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35791 ave 35791 max 35791 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35791 Ave neighs/atom = 308.543 Neighbor list builds = 78 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 : 1296418 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1296418 -343.71903 -343.71903 193.75371 -289.7671 13.429654 857.59859 -343.71903 0 1296500 -343.72295 -343.72295 -8.6423148 2.7626939 0.021931091 -28.71157 -343.72295 0 1296600 -343.72297 -343.72297 -1.4946361 1.3610822 -3.0130886 -2.8319018 -343.72297 0 1296700 -343.72297 -343.72297 -2.4156676 -2.8252724 -3.4303536 -0.99137683 -343.72297 0 1296800 -343.72297 -343.72297 0.26526303 0.27326702 -0.081579492 0.60410156 -343.72297 0 1296900 -343.72297 -343.72297 0.18829526 0.6529587 -0.047944605 -0.040128301 -343.72297 0 1297000 -343.72297 -343.72297 -0.035428595 0.075844768 0.040175253 -0.22230581 -343.72297 0 1297100 -343.72297 -343.72297 -0.041705401 -0.072318192 -0.027733613 -0.025064396 -343.72297 0 1297200 -343.72297 -343.72297 0.0019055175 0.0021645924 0.0018611318 0.0016908283 -343.72297 0 1297265 -343.72297 -343.72297 -0.00023628732 -0.00025831585 -0.00028073814 -0.00016980798 -343.72297 0 Loop time of 17.9871 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 = -343.719033147 -343.722972857 -343.722972857 Force two-norm initial, final = 1.15061 5.14094e-07 Force max component initial, final = 1.05398 3.45084e-07 Final line search alpha, max atom move = 1 3.45084e-07 Iterations, force evaluations = 847 1694 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.163 | 16.163 | 16.163 | 0.0 | 89.86 Neigh | 0.49639 | 0.49639 | 0.49639 | 0.0 | 2.76 Comm | 0.46945 | 0.46945 | 0.46945 | 0.0 | 2.61 Output | 0.00032401 | 0.00032401 | 0.00032401 | 0.0 | 0.00 Modify | 0.0017936 | 0.0017936 | 0.0017936 | 0.0 | 0.01 Other | | 0.8559 | | | 4.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5879 ave 5879 max 5879 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35778 ave 35778 max 35778 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35778 Ave neighs/atom = 308.431 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 : 1297265 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1297265 -343.63049 -343.63049 164.65053 -234.18595 17.514622 710.62293 -343.63049 0 1297300 -343.63295 -343.63295 -27.835845 -57.398035 -9.8340548 -16.275446 -343.63295 0 1297400 -343.63313 -343.63313 -1.5225642 2.0124239 1.4275557 -8.0076723 -343.63313 0 1297500 -343.63313 -343.63313 -1.2505684 0.2536177 -1.6666263 -2.3386966 -343.63313 0 1297600 -343.63313 -343.63313 -0.16152944 -0.20678962 -0.2719529 -0.005845809 -343.63313 0 1297700 -343.63313 -343.63313 -0.014816892 -0.013877583 -0.016590536 -0.013982558 -343.63313 0 1297800 -343.63313 -343.63313 -2.3756897e-05 -1.0132475e-05 -2.1002253e-05 -4.0135962e-05 -343.63313 0 1297900 -343.63313 -343.63313 -5.7147422e-08 -6.1384961e-08 -6.6396749e-08 -4.3660557e-08 -343.63313 0 1298000 -343.63313 -343.63313 -8.7582191e-09 -1.6267222e-08 -1.2867248e-10 -9.8787629e-09 -343.63313 0 1298023 -343.63313 -343.63313 1.4827463e-08 2.9763625e-08 5.8675277e-09 8.8512377e-09 -343.63313 0 Loop time of 16.2808 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 = -343.630494199 -343.633130173 -343.633130173 Force two-norm initial, final = 0.950275 3.93822e-11 Force max component initial, final = 0.87356 3.66e-11 Final line search alpha, max atom move = 1 3.66e-11 Iterations, force evaluations = 758 1516 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.789 | 14.789 | 14.789 | 0.0 | 90.84 Neigh | 0.53892 | 0.53892 | 0.53892 | 0.0 | 3.31 Comm | 0.28578 | 0.28578 | 0.28578 | 0.0 | 1.76 Output | 0.00029278 | 0.00029278 | 0.00029278 | 0.0 | 0.00 Modify | 0.0016301 | 0.0016301 | 0.0016301 | 0.0 | 0.01 Other | | 0.6649 | | | 4.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5886 ave 5886 max 5886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35774 ave 35774 max 35774 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35774 Ave neighs/atom = 308.397 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 : 1298023 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1298023 -343.56472 -343.56472 121.05877 -182.55205 18.223579 527.50477 -343.56472 0 1298100 -343.56616 -343.56616 -1.3121445 -3.6182881 -6.0052111 5.6870657 -343.56616 0 1298200 -343.56618 -343.56618 -0.59387167 0.36741166 1.041272 -3.1902987 -343.56618 0 1298300 -343.56618 -343.56618 1.2665582 1.6362753 1.2821028 0.88129665 -343.56618 0 1298400 -343.56618 -343.56618 -0.045596622 -0.0077691735 -0.12921854 0.00019784905 -343.56618 0 1298500 -343.56618 -343.56618 -0.003832085 -0.0031043213 -0.0017775403 -0.0066143934 -343.56618 0 1298600 -343.56618 -343.56618 0.0042654595 0.0035424686 0.0034905503 0.0057633596 -343.56618 0 1298700 -343.56618 -343.56618 -2.445669e-05 -2.2420264e-05 -2.3175713e-05 -2.7774093e-05 -343.56618 0 1298771 -343.56618 -343.56618 3.4467268e-06 3.1157406e-06 3.6351585e-06 3.5892813e-06 -343.56618 0 Loop time of 16.0864 on 1 procs for 748 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.564723946 -343.566184112 -343.566184112 Force two-norm initial, final = 0.709064 7.40134e-09 Force max component initial, final = 0.648592 4.47011e-09 Final line search alpha, max atom move = 1 4.47011e-09 Iterations, force evaluations = 748 1496 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.234 | 14.234 | 14.234 | 0.0 | 88.48 Neigh | 0.54809 | 0.54809 | 0.54809 | 0.0 | 3.41 Comm | 0.2645 | 0.2645 | 0.2645 | 0.0 | 1.64 Output | 0.00028133 | 0.00028133 | 0.00028133 | 0.0 | 0.00 Modify | 0.021949 | 0.021949 | 0.021949 | 0.0 | 0.14 Other | | 1.018 | | | 6.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5886 ave 5886 max 5886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35762 ave 35762 max 35762 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35762 Ave neighs/atom = 308.293 Neighbor list builds = 75 Dangerous builds = 47 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1298771 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1298771 -343.52265 -343.52265 77.480108 -116.54956 10.31318 338.6767 -343.52265 0 1298800 -343.52321 -343.52321 -12.517404 -13.167134 -19.276573 -5.1085057 -343.52321 0 1298900 -343.52326 -343.52326 -0.30906191 -4.5915992 0.88766054 2.7767529 -343.52326 0 1299000 -343.52326 -343.52326 -0.72063778 -1.3481181 -0.5133029 -0.30049232 -343.52326 0 1299100 -343.52326 -343.52326 0.42008999 0.74700552 0.52495737 -0.011692912 -343.52326 0 1299200 -343.52326 -343.52326 -0.84826045 -0.99282395 -0.97130041 -0.58065698 -343.52326 0 1299300 -343.52326 -343.52326 0.0187096 0.022436471 0.023083036 0.010609292 -343.52326 0 1299400 -343.52326 -343.52326 3.286673e-05 0.0037724599 -0.0017645576 -0.0019093021 -343.52326 0 1299439 -343.52326 -343.52326 0.0002598856 0.00030565856 0.00029252013 0.00018147811 -343.52326 0 Loop time of 14.1675 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 = -343.522648243 -343.523262809 -343.523262809 Force two-norm initial, final = 0.45503 1.54139e-06 Force max component initial, final = 0.416485 3.7594e-07 Final line search alpha, max atom move = 1 3.7594e-07 Iterations, force evaluations = 668 1336 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.765 | 12.765 | 12.765 | 0.0 | 90.10 Neigh | 0.42613 | 0.42613 | 0.42613 | 0.0 | 3.01 Comm | 0.26193 | 0.26193 | 0.26193 | 0.0 | 1.85 Output | 0.00025702 | 0.00025702 | 0.00025702 | 0.0 | 0.00 Modify | 0.021833 | 0.021833 | 0.021833 | 0.0 | 0.15 Other | | 0.6928 | | | 4.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5886 ave 5886 max 5886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35746 ave 35746 max 35746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35746 Ave neighs/atom = 308.155 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 : 1299439 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1299439 -343.505 -343.505 26.095071 -52.64645 -2.7718474 133.70351 -343.505 0 1299500 -343.50511 -343.50511 -0.47341027 -1.8938219 -3.0117337 3.4853248 -343.50511 0 1299600 -343.50512 -343.50512 0.086283646 1.1849692 -0.17470028 -0.75141794 -343.50512 0 1299700 -343.50512 -343.50512 0.27858001 0.67381139 -0.71657586 0.8785045 -343.50512 0 1299800 -343.50512 -343.50512 -0.14603988 -0.086967981 -0.2516739 -0.099477762 -343.50512 0 1299900 -343.50512 -343.50512 -0.04957619 -0.08153996 -0.11042816 0.043239548 -343.50512 0 1300000 -343.50512 -343.50512 -0.071341413 -0.12514318 -0.09875191 0.0098708463 -343.50512 0 1300100 -343.50512 -343.50512 -0.013815303 -0.022671795 -0.027430071 0.0086559578 -343.50512 0 1300200 -343.50512 -343.50512 0.015000164 0.010279958 0.027694062 0.0070264721 -343.50512 0 1300300 -343.50512 -343.50512 0.0012686547 0.0031518925 -0.0015944826 0.0022485541 -343.50512 0 1300400 -343.50512 -343.50512 -0.0001059001 -0.00018771725 -7.974573e-05 -5.023732e-05 -343.50512 0 1300500 -343.50512 -343.50512 1.4494663e-06 -3.7260311e-05 4.0944615e-05 6.6409506e-07 -343.50512 0 1300600 -343.50512 -343.50512 2.6905008e-08 -1.4224113e-07 2.3489166e-07 -1.1935506e-08 -343.50512 0 1300700 -343.50512 -343.50512 -1.2239885e-08 -1.8359661e-08 2.9282341e-09 -2.1288228e-08 -343.50512 0 1300711 -343.50512 -343.50512 -1.7187119e-10 -8.9235504e-10 -1.0951997e-09 1.4719412e-09 -343.50512 0 Loop time of 26.2789 on 1 procs for 1272 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.504998804 -343.505120117 -343.505120117 Force two-norm initial, final = 0.183912 3.68564e-12 Force max component initial, final = 0.164438 1.81028e-12 Final line search alpha, max atom move = 1 1.81028e-12 Iterations, force evaluations = 1272 2544 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.138 | 24.138 | 24.138 | 0.0 | 91.85 Neigh | 0.21366 | 0.21366 | 0.21366 | 0.0 | 0.81 Comm | 0.44718 | 0.44718 | 0.44718 | 0.0 | 1.70 Output | 0.00049329 | 0.00049329 | 0.00049329 | 0.0 | 0.00 Modify | 0.0027266 | 0.0027266 | 0.0027266 | 0.0 | 0.01 Other | | 1.477 | | | 5.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5886 ave 5886 max 5886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35734 ave 35734 max 35734 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35734 Ave neighs/atom = 308.052 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 : 1300711 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1300711 -343.51185 -343.51185 -16.385177 15.813148 -8.4713213 -56.497358 -343.51185 0 1300800 -343.51188 -343.51188 0.59996616 5.1253067 -1.5237465 -1.8016617 -343.51188 0 1300900 -343.51188 -343.51188 -0.84634352 -1.2027863 -0.78344911 -0.55279518 -343.51188 0 1301000 -343.51188 -343.51188 -0.27962363 -0.3443198 -0.25782099 -0.23673009 -343.51188 0 1301100 -343.51188 -343.51188 -0.024417134 0.049496828 0.091760667 -0.2145089 -343.51188 0 1301200 -343.51188 -343.51188 0.045640992 0.077829858 0.13533938 -0.076246263 -343.51188 0 1301300 -343.51188 -343.51188 0.073704441 0.10010726 0.074090847 0.046915215 -343.51188 0 1301400 -343.51188 -343.51188 -0.0002700366 0.0026533671 0.0032937704 -0.0067572473 -343.51188 0 1301500 -343.51188 -343.51188 -2.7456914e-08 6.9477113e-08 9.7496616e-08 -2.4934447e-07 -343.51188 0 1301570 -343.51188 -343.51188 -3.5239766e-08 -3.438253e-08 -1.9455578e-08 -5.1881191e-08 -343.51188 0 Loop time of 18.0145 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 = -343.511846617 -343.511876955 -343.511876955 Force two-norm initial, final = 0.0770426 8.18394e-11 Force max component initial, final = 0.0694871 6.38097e-11 Final line search alpha, max atom move = 1 6.38097e-11 Iterations, force evaluations = 859 1718 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.442 | 16.442 | 16.442 | 0.0 | 91.27 Neigh | 0.21413 | 0.21413 | 0.21413 | 0.0 | 1.19 Comm | 0.34958 | 0.34958 | 0.34958 | 0.0 | 1.94 Output | 0.00029635 | 0.00029635 | 0.00029635 | 0.0 | 0.00 Modify | 0.001852 | 0.001852 | 0.001852 | 0.0 | 0.01 Other | | 1.006 | | | 5.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5886 ave 5886 max 5886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35722 ave 35722 max 35722 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35722 Ave neighs/atom = 307.948 Neighbor list builds = 34 Dangerous builds = 20 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1301570 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1301570 -343.54319 -343.54319 -60.392991 81.814258 -9.091669 -253.90156 -343.54319 0 1301600 -343.5435 -343.5435 3.8891397 -1.8292599 7.7676156 5.7290633 -343.5435 0 1301700 -343.54352 -343.54352 5.7596073 10.760628 -2.6114165 9.1296106 -343.54352 0 1301800 -343.54352 -343.54352 -0.22086072 0.027600195 -0.60703571 -0.083146631 -343.54352 0 1301900 -343.54352 -343.54352 0.63796482 -0.20306107 2.4926552 -0.37569963 -343.54352 0 1302000 -343.54352 -343.54352 0.068013312 0.2474105 -0.04497434 0.0016037734 -343.54352 0 1302100 -343.54352 -343.54352 -0.048094318 -0.1623119 -0.015850748 0.033879692 -343.54352 0 1302200 -343.54352 -343.54352 -0.030542605 -0.032581639 -0.062170639 0.0031244628 -343.54352 0 1302300 -343.54352 -343.54352 -3.6363334e-05 0.0016504595 -0.0015563612 -0.00020318832 -343.54352 0 1302395 -343.54352 -343.54352 2.1078409e-06 -3.0938906e-06 -3.127753e-06 1.2545166e-05 -343.54352 0 Loop time of 17.6631 on 1 procs for 825 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.543185785 -343.543524992 -343.543524992 Force two-norm initial, final = 0.338499 2.50427e-08 Force max component initial, final = 0.312272 1.54295e-08 Final line search alpha, max atom move = 1 1.54295e-08 Iterations, force evaluations = 825 1650 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.936 | 15.936 | 15.936 | 0.0 | 90.22 Neigh | 0.48839 | 0.48839 | 0.48839 | 0.0 | 2.77 Comm | 0.38356 | 0.38356 | 0.38356 | 0.0 | 2.17 Output | 0.00030208 | 0.00030208 | 0.00030208 | 0.0 | 0.00 Modify | 0.042499 | 0.042499 | 0.042499 | 0.0 | 0.24 Other | | 0.8128 | | | 4.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5877 ave 5877 max 5877 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35714 ave 35714 max 35714 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35714 Ave neighs/atom = 307.879 Neighbor list builds = 83 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 : 1302395 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1302395 -343.59843 -343.59843 -100.0639 140.89531 -14.045354 -427.04166 -343.59843 0 1302400 -343.59908 -343.59908 -27.852392 134.65627 -121.20235 -97.0111 -343.59908 0 1302500 -343.59942 -343.59942 7.7020303 11.981413 -7.1193019 18.24398 -343.59942 0 1302600 -343.59943 -343.59943 3.3132838 2.8968498 3.3679141 3.6750876 -343.59943 0 1302700 -343.59943 -343.59943 -0.016725588 -0.22613151 -0.25855353 0.43450828 -343.59943 0 1302800 -343.59943 -343.59943 -0.23985264 -0.34926346 -0.15872029 -0.21157417 -343.59943 0 1302900 -343.59943 -343.59943 -8.1352534e-05 0.0844832 -0.02653112 -0.058196138 -343.59943 0 1303000 -343.59943 -343.59943 0.015625997 -0.027610618 0.012404967 0.062083641 -343.59943 0 1303100 -343.59943 -343.59943 -0.002345845 -0.0031018378 -0.00026615608 -0.0036695411 -343.59943 0 1303200 -343.59943 -343.59943 0.0073742569 0.026629693 0.003533571 -0.0080404935 -343.59943 0 1303300 -343.59943 -343.59943 0.0051106691 0.011553301 0.0011915302 0.0025871766 -343.59943 0 1303367 -343.59943 -343.59943 0.0016232409 0.0017514304 0.0029842055 0.0001340868 -343.59943 0 Loop time of 20.97 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 = -343.598428576 -343.599429624 -343.599429624 Force two-norm initial, final = 0.571333 4.2928e-06 Force max component initial, final = 0.525173 3.66959e-06 Final line search alpha, max atom move = 1 3.66959e-06 Iterations, force evaluations = 972 1944 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.401 | 18.401 | 18.401 | 0.0 | 87.75 Neigh | 0.85869 | 0.85869 | 0.85869 | 0.0 | 4.09 Comm | 0.45244 | 0.45244 | 0.45244 | 0.0 | 2.16 Output | 0.00037551 | 0.00037551 | 0.00037551 | 0.0 | 0.00 Modify | 0.0020514 | 0.0020514 | 0.0020514 | 0.0 | 0.01 Other | | 1.256 | | | 5.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5878 ave 5878 max 5878 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35734 ave 35734 max 35734 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35734 Ave neighs/atom = 308.052 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 : 1303367 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1303367 -343.67664 -343.67664 -130.49782 213.63897 -12.810197 -592.32225 -343.67664 0 1303400 -343.67848 -343.67848 17.813747 5.4103041 29.752454 18.278484 -343.67848 0 1303500 -343.6786 -343.6786 -8.2360984 -12.717449 -5.7540353 -6.2368111 -343.6786 0 1303600 -343.6786 -343.6786 -0.39518368 0.71250167 0.45603181 -2.3540845 -343.6786 0 1303700 -343.6786 -343.6786 0.084265739 -0.0014739198 -0.055617049 0.30988819 -343.6786 0 1303800 -343.6786 -343.6786 -0.055767812 -0.11478899 -0.030913635 -0.021600809 -343.6786 0 1303900 -343.6786 -343.6786 0.0053956192 0.022736318 -0.0057968695 -0.00075259091 -343.6786 0 1304000 -343.6786 -343.6786 0.021370023 -0.0061056327 0.042327807 0.027887894 -343.6786 0 1304100 -343.6786 -343.6786 -0.010666474 -0.0060721354 -0.0153289 -0.010598387 -343.6786 0 1304200 -343.6786 -343.6786 -1.9715757e-05 -5.0913154e-05 1.1613128e-05 -1.9847243e-05 -343.6786 0 1304283 -343.6786 -343.6786 4.3790672e-08 -1.0546206e-08 6.8109531e-08 7.3808691e-08 -343.6786 0 Loop time of 19.2628 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 = -343.676639035 -343.678602174 -343.678602174 Force two-norm initial, final = 0.79955 7.26388e-10 Force max component initial, final = 0.728335 1.60098e-10 Final line search alpha, max atom move = 1 1.60098e-10 Iterations, force evaluations = 916 1832 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.539 | 17.539 | 17.539 | 0.0 | 91.05 Neigh | 0.41691 | 0.41691 | 0.41691 | 0.0 | 2.16 Comm | 0.25305 | 0.25305 | 0.25305 | 0.0 | 1.31 Output | 0.00032949 | 0.00032949 | 0.00032949 | 0.0 | 0.00 Modify | 0.034582 | 0.034582 | 0.034582 | 0.0 | 0.18 Other | | 1.019 | | | 5.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5871 ave 5871 max 5871 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35732 ave 35732 max 35732 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35732 Ave neighs/atom = 308.034 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 : 1304283 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1304283 -343.77657 -343.77657 -168.50992 255.84269 -11.295866 -750.07658 -343.77657 0 1304300 -343.77931 -343.77931 -51.83752 -65.537703 28.004947 -117.9798 -343.77931 0 1304400 -343.77972 -343.77972 15.380488 64.232093 -21.239491 3.1488623 -343.77972 0 1304500 -343.77975 -343.77975 -0.4865764 -3.0351699 0.73705383 0.83838691 -343.77975 0 1304600 -343.77975 -343.77975 2.2105475 4.2984322 1.8084647 0.52474567 -343.77975 0 1304700 -343.77975 -343.77975 0.3815381 0.22392239 0.21134335 0.70934855 -343.77975 0 1304800 -343.77975 -343.77975 -0.15459183 -0.24699306 -0.016239257 -0.20054319 -343.77975 0 1304900 -343.77975 -343.77975 -0.028284933 -0.086345204 -0.0052652918 0.0067556976 -343.77975 0 1305000 -343.77975 -343.77975 0.1167407 0.011513787 0.21344233 0.12526599 -343.77975 0 1305100 -343.77975 -343.77975 0.01053923 0.021982636 0.0063608724 0.0032741827 -343.77975 0 1305200 -343.77975 -343.77975 0.00091129629 -0.001650343 0.0046202082 -0.00023597635 -343.77975 0 1305300 -343.77975 -343.77975 -9.3222528e-05 0.00018408779 -0.00061987037 0.000156115 -343.77975 0 1305386 -343.77975 -343.77975 -1.5196073e-05 1.3830863e-05 -4.4401782e-05 -1.50173e-05 -343.77975 0 Loop time of 23.8378 on 1 procs for 1103 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.77656938 -343.779747026 -343.779747026 Force two-norm initial, final = 1.00637 9.29118e-08 Force max component initial, final = 0.922147 5.45786e-08 Final line search alpha, max atom move = 1 5.45786e-08 Iterations, force evaluations = 1103 2206 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.986 | 20.986 | 20.986 | 0.0 | 88.04 Neigh | 0.98401 | 0.98401 | 0.98401 | 0.0 | 4.13 Comm | 0.49652 | 0.49652 | 0.49652 | 0.0 | 2.08 Output | 0.00044084 | 0.00044084 | 0.00044084 | 0.0 | 0.00 Modify | 0.022825 | 0.022825 | 0.022825 | 0.0 | 0.10 Other | | 1.348 | | | 5.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5872 ave 5872 max 5872 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35752 ave 35752 max 35752 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35752 Ave neighs/atom = 308.207 Neighbor list builds = 145 Dangerous builds = 85 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1305386 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1305386 -343.89614 -343.89614 -195.40763 304.42431 -10.346724 -880.30047 -343.89614 0 1305400 -343.89975 -343.89975 -57.811041 -18.183058 -174.37606 19.125991 -343.89975 0 1305500 -343.90058 -343.90058 -3.1774514 0.50178868 0.71148534 -10.745628 -343.90058 0 1305600 -343.90061 -343.90061 0.13362501 2.2321225 2.3883268 -4.2195742 -343.90061 0 1305700 -343.90061 -343.90061 -1.0614964 -0.027980412 -1.3579081 -1.7986007 -343.90061 0 1305800 -343.90061 -343.90061 -0.022961257 0.32262694 0.47349961 -0.86501032 -343.90061 0 1305900 -343.90061 -343.90061 0.080279623 -0.18640424 0.070085158 0.35715795 -343.90061 0 1306000 -343.90061 -343.90061 -0.0016646585 0.015641795 -0.0027668532 -0.017868918 -343.90061 0 1306100 -343.90061 -343.90061 -3.7616927e-05 0.0023861439 -0.0020519216 -0.000447073 -343.90061 0 1306122 -343.90061 -343.90061 0.00019449986 2.8744687e-05 0.00036332303 0.00019143186 -343.90061 0 Loop time of 16.1145 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 = -343.896135822 -343.900609941 -343.900609941 Force two-norm initial, final = 1.18286 7.06916e-07 Force max component initial, final = 1.082 4.46484e-07 Final line search alpha, max atom move = 1 4.46484e-07 Iterations, force evaluations = 736 1472 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.171 | 14.171 | 14.171 | 0.0 | 87.94 Neigh | 0.85013 | 0.85013 | 0.85013 | 0.0 | 5.28 Comm | 0.36132 | 0.36132 | 0.36132 | 0.0 | 2.24 Output | 0.00035477 | 0.00035477 | 0.00035477 | 0.0 | 0.00 Modify | 0.0015416 | 0.0015416 | 0.0015416 | 0.0 | 0.01 Other | | 0.7306 | | | 4.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5881 ave 5881 max 5881 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35772 ave 35772 max 35772 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35772 Ave neighs/atom = 308.379 Neighbor list builds = 124 Dangerous builds = 76 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1306122 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1306122 -344.03199 -344.03199 -224.16626 315.84597 -14.837672 -973.50706 -344.03199 0 1306200 -344.03756 -344.03756 -19.343048 -26.090546 -8.2001864 -23.738412 -344.03756 0 1306300 -344.03766 -344.03766 4.5720823 2.407782 5.4221303 5.8863345 -344.03766 0 1306400 -344.03766 -344.03766 1.6920953 1.5474558 1.86366 1.66517 -344.03766 0 1306500 -344.03766 -344.03766 -0.026447221 -0.066711084 -0.01757363 0.0049430519 -344.03766 0 1306600 -344.03766 -344.03766 -0.005886398 -0.0066985145 -0.0015432599 -0.0094174195 -344.03766 0 1306637 -344.03766 -344.03766 0.003517436 -0.0082874816 -0.0020091355 0.020848925 -344.03766 0 Loop time of 11.8017 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 = -344.031991656 -344.037664687 -344.037664687 Force two-norm initial, final = 1.30135 2.78207e-05 Force max component initial, final = 1.19624 2.5622e-05 Final line search alpha, max atom move = 1 2.5622e-05 Iterations, force evaluations = 515 1030 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.8455 | 9.8455 | 9.8455 | 0.0 | 83.43 Neigh | 1.0588 | 1.0588 | 1.0588 | 0.0 | 8.97 Comm | 0.27734 | 0.27734 | 0.27734 | 0.0 | 2.35 Output | 0.00019932 | 0.00019932 | 0.00019932 | 0.0 | 0.00 Modify | 0.0011148 | 0.0011148 | 0.0011148 | 0.0 | 0.01 Other | | 0.6186 | | | 5.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5881 ave 5881 max 5881 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35783 ave 35783 max 35783 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35783 Ave neighs/atom = 308.474 Neighbor list builds = 172 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 : 1306637 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1306637 -344.17924 -344.17924 -239.62824 322.65247 -5.7557149 -1035.7815 -344.17924 0 1306700 -344.18553 -344.18553 -0.56816164 11.306707 0.5181459 -13.529338 -344.18553 0 1306800 -344.18579 -344.18579 1.7548242 -1.3669902 -0.032620999 6.6640837 -344.18579 0 1306900 -344.18579 -344.18579 -2.1588993 -2.6447761 -0.46861783 -3.363304 -344.18579 0 1307000 -344.18579 -344.18579 0.059062012 0.058885625 0.62573857 -0.50743816 -344.18579 0 1307100 -344.18579 -344.18579 -0.015752533 -0.020118111 -0.018740048 -0.0083994401 -344.18579 0 1307195 -344.18579 -344.18579 -0.0034310982 -0.0086962444 -0.0022121502 0.00061509992 -344.18579 0 Loop time of 12.1074 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 = -344.179237922 -344.185788336 -344.185788336 Force two-norm initial, final = 1.3799 1.13402e-05 Force max component initial, final = 1.27239 1.0677e-05 Final line search alpha, max atom move = 1 1.0677e-05 Iterations, force evaluations = 558 1116 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.086 | 10.086 | 10.086 | 0.0 | 83.30 Neigh | 0.83432 | 0.83432 | 0.83432 | 0.0 | 6.89 Comm | 0.30281 | 0.30281 | 0.30281 | 0.0 | 2.50 Output | 0.00019526 | 0.00019526 | 0.00019526 | 0.0 | 0.00 Modify | 0.02154 | 0.02154 | 0.02154 | 0.0 | 0.18 Other | | 0.8625 | | | 7.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5881 ave 5881 max 5881 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35803 ave 35803 max 35803 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35803 Ave neighs/atom = 308.647 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 : 1307195 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1307195 -344.33109 -344.33109 -245.69411 300.5663 13.533596 -1051.1822 -344.33109 0 1307200 -344.33557 -344.33557 -54.874682 151.89107 -213.50983 -103.00529 -344.33557 0 1307300 -344.33794 -344.33794 -14.731396 1.1522953 -40.997232 -4.349252 -344.33794 0 1307400 -344.33798 -344.33798 -0.24544917 1.1909384 -0.23020399 -1.6970819 -344.33798 0 1307500 -344.33798 -344.33798 2.0681567 2.3367706 3.4582651 0.40943444 -344.33798 0 1307600 -344.33798 -344.33798 -0.37927879 -0.31367196 -0.17921289 -0.64495151 -344.33798 0 1307700 -344.33798 -344.33798 0.23311656 0.55333366 0.19479668 -0.048780649 -344.33798 0 1307800 -344.33798 -344.33798 -0.10572553 -0.10072826 -0.15346288 -0.062985443 -344.33798 0 1307900 -344.33798 -344.33798 -0.0077427096 -0.0078506881 -0.011505761 -0.0038716798 -344.33798 0 1308000 -344.33798 -344.33798 -0.0059137458 -0.0071028979 -0.0014732249 -0.0091651147 -344.33798 0 1308100 -344.33798 -344.33798 -1.7507136e-05 -9.2915572e-05 -7.6049249e-05 0.00011644341 -344.33798 0 1308200 -344.33798 -344.33798 -1.7816613e-07 -2.5383123e-06 -8.0086808e-07 2.804682e-06 -344.33798 0 1308300 -344.33798 -344.33798 -7.603983e-09 -1.3455915e-08 -1.8489022e-08 9.1329882e-09 -344.33798 0 1308348 -344.33798 -344.33798 -6.7853576e-08 -2.3727546e-08 -1.164039e-07 -6.3429282e-08 -344.33798 0 Loop time of 24.4337 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 = -344.331086951 -344.337982385 -344.337982385 Force two-norm initial, final = 1.39168 1.66069e-10 Force max component initial, final = 1.29091 1.42917e-10 Final line search alpha, max atom move = 1 1.42917e-10 Iterations, force evaluations = 1153 2306 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.131 | 22.131 | 22.131 | 0.0 | 90.58 Neigh | 0.71339 | 0.71339 | 0.71339 | 0.0 | 2.92 Comm | 0.41271 | 0.41271 | 0.41271 | 0.0 | 1.69 Output | 0.00048113 | 0.00048113 | 0.00048113 | 0.0 | 0.00 Modify | 0.018764 | 0.018764 | 0.018764 | 0.0 | 0.08 Other | | 1.157 | | | 4.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5873 ave 5873 max 5873 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35826 ave 35826 max 35826 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35826 Ave neighs/atom = 308.845 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 : 1308348 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1308348 -344.47881 -344.47881 -231.22649 262.80163 37.759466 -994.24057 -344.47881 0 1308400 -344.48494 -344.48494 -61.651649 -21.076052 -54.018162 -109.86073 -344.48494 0 1308500 -344.48518 -344.48518 2.2384175 2.6883048 0.23311718 3.7938305 -344.48518 0 1308600 -344.48518 -344.48518 -6.7874641 -4.7240012 -8.8354488 -6.8029423 -344.48518 0 1308700 -344.48518 -344.48518 -0.19246349 -0.075414735 -0.64782906 0.14585331 -344.48518 0 1308800 -344.48518 -344.48518 -0.0076937832 0.011929946 -0.015142011 -0.019869285 -344.48518 0 1308808 -344.48518 -344.48518 0.0074294751 0.010474296 0.0062116997 0.0056024294 -344.48518 0 Loop time of 10.0656 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 = -344.478807084 -344.485180894 -344.485180894 Force two-norm initial, final = 1.31158 1.86831e-05 Force max component initial, final = 1.22061 1.28525e-05 Final line search alpha, max atom move = 1 1.28525e-05 Iterations, force evaluations = 460 920 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.8283 | 8.8283 | 8.8283 | 0.0 | 87.71 Neigh | 0.52331 | 0.52331 | 0.52331 | 0.0 | 5.20 Comm | 0.13278 | 0.13278 | 0.13278 | 0.0 | 1.32 Output | 0.00018001 | 0.00018001 | 0.00018001 | 0.0 | 0.00 Modify | 0.00099134 | 0.00099134 | 0.00099134 | 0.0 | 0.01 Other | | 0.58 | | | 5.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5881 ave 5881 max 5881 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35846 ave 35846 max 35846 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35846 Ave neighs/atom = 309.017 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 : 1308808 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1308808 -344.61193 -344.61193 -222.57984 179.30492 63.141653 -910.1861 -344.61193 0 1308900 -344.61711 -344.61711 3.7594657 -7.9035564 -4.7639009 23.945855 -344.61711 0 1309000 -344.61717 -344.61717 1.1004401 2.6503104 2.9515472 -2.3005371 -344.61717 0 1309100 -344.61717 -344.61717 -0.28874295 -0.70789684 -0.21183066 0.053498638 -344.61717 0 1309200 -344.61717 -344.61717 0.050271605 0.0049226919 0.15679311 -0.010900983 -344.61717 0 1309300 -344.61717 -344.61717 0.0019103627 0.067137665 -0.1206938 0.059287227 -344.61717 0 1309400 -344.61717 -344.61717 -0.083058843 -0.048471773 -0.099869064 -0.10083569 -344.61717 0 1309500 -344.61717 -344.61717 -0.00094655333 0.018239874 0.032167871 -0.053247405 -344.61717 0 1309600 -344.61717 -344.61717 4.2331917e-07 -0.00021383402 -0.00025385345 0.00046895743 -344.61717 0 1309700 -344.61717 -344.61717 3.982964e-07 2.2944302e-07 4.139635e-07 5.5148268e-07 -344.61717 0 1309800 -344.61717 -344.61717 1.1703038e-08 -1.465111e-07 1.1052288e-08 1.7056793e-07 -344.61717 0 1309876 -344.61717 -344.61717 3.7245108e-08 4.4815775e-08 6.2636419e-08 4.2831293e-09 -344.61717 0 Loop time of 22.7392 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 = -344.611930995 -344.617169932 -344.617169932 Force two-norm initial, final = 1.18441 9.66368e-11 Force max component initial, final = 1.1171 7.6858e-11 Final line search alpha, max atom move = 1 7.6858e-11 Iterations, force evaluations = 1068 2136 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.802 | 20.802 | 20.802 | 0.0 | 91.48 Neigh | 0.61641 | 0.61641 | 0.61641 | 0.0 | 2.71 Comm | 0.37081 | 0.37081 | 0.37081 | 0.0 | 1.63 Output | 0.00038886 | 0.00038886 | 0.00038886 | 0.0 | 0.00 Modify | 0.0022264 | 0.0022264 | 0.0022264 | 0.0 | 0.01 Other | | 0.9473 | | | 4.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5880 ave 5880 max 5880 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35850 ave 35850 max 35850 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35850 Ave neighs/atom = 309.052 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 : 1309876 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1309876 -344.71982 -344.71982 -174.66331 91.555803 105.53604 -721.08177 -344.71982 0 1309900 -344.72276 -344.72276 7.9862562 32.500132 6.3734714 -14.914835 -344.72276 0 1310000 -344.7232 -344.7232 2.2327351 3.3184035 1.5702812 1.8095205 -344.7232 0 1310100 -344.72321 -344.72321 1.6332334 -0.51051506 4.371503 1.0387124 -344.72321 0 1310200 -344.72321 -344.72321 0.77833036 1.244731 1.0564647 0.033795346 -344.72321 0 1310300 -344.72321 -344.72321 -0.8724789 -0.47786412 -0.86424723 -1.2753253 -344.72321 0 1310400 -344.72321 -344.72321 3.5586807e-05 -0.0045361109 0.0014418561 0.0032010152 -344.72321 0 1310442 -344.72321 -344.72321 0.00088311251 0.0015400695 3.4252801e-05 0.0010750152 -344.72321 0 Loop time of 12.513 on 1 procs for 566 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -344.719818714 -344.723211889 -344.723211889 Force two-norm initial, final = 0.936803 3.41736e-06 Force max component initial, final = 0.884784 1.8891e-06 Final line search alpha, max atom move = 1 1.8891e-06 Iterations, force evaluations = 566 1132 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.096 | 11.096 | 11.096 | 0.0 | 88.67 Neigh | 0.69834 | 0.69834 | 0.69834 | 0.0 | 5.58 Comm | 0.20228 | 0.20228 | 0.20228 | 0.0 | 1.62 Output | 0.00024939 | 0.00024939 | 0.00024939 | 0.0 | 0.00 Modify | 0.0012043 | 0.0012043 | 0.0012043 | 0.0 | 0.01 Other | | 0.515 | | | 4.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5879 ave 5879 max 5879 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35862 ave 35862 max 35862 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35862 Ave neighs/atom = 309.155 Neighbor list builds = 101 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 : 1310442 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1310442 -344.79257 -344.79257 -110.60824 -10.301357 149.0041 -470.52746 -344.79257 0 1310500 -344.79403 -344.79403 4.9241303 0.56313369 14.251239 -0.04198159 -344.79403 0 1310600 -344.79407 -344.79407 -7.7749578 -5.116731 -10.845916 -7.3622262 -344.79407 0 1310700 -344.79407 -344.79407 -2.0804043 -1.470689 -2.4947779 -2.2757461 -344.79407 0 1310800 -344.79408 -344.79408 -0.31162945 -1.1313415 0.16339172 0.033061471 -344.79408 0 1310900 -344.79408 -344.79408 -0.12094638 -0.069383883 -0.50971945 0.21626418 -344.79408 0 1311000 -344.79408 -344.79408 0.11971566 0.10650311 -0.066794506 0.31943836 -344.79408 0 1311100 -344.79408 -344.79408 -0.031418635 -0.006618063 -0.10839901 0.020761166 -344.79408 0 1311200 -344.79408 -344.79408 0.0022531271 0.0086813822 0.013862324 -0.015784325 -344.79408 0 1311209 -344.79408 -344.79408 -0.0014869941 -0.009520681 -0.0069812251 0.012040924 -344.79408 0 Loop time of 16.4282 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 = -344.792574094 -344.79407579 -344.79407579 Force two-norm initial, final = 0.629592 2.07328e-05 Force max component initial, final = 0.577235 1.47731e-05 Final line search alpha, max atom move = 1 1.47731e-05 Iterations, force evaluations = 767 1534 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.634 | 14.634 | 14.634 | 0.0 | 89.08 Neigh | 0.6123 | 0.6123 | 0.6123 | 0.0 | 3.73 Comm | 0.29407 | 0.29407 | 0.29407 | 0.0 | 1.79 Output | 0.00028658 | 0.00028658 | 0.00028658 | 0.0 | 0.00 Modify | 0.022085 | 0.022085 | 0.022085 | 0.0 | 0.13 Other | | 0.8659 | | | 5.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5878 ave 5878 max 5878 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35850 ave 35850 max 35850 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35850 Ave neighs/atom = 309.052 Neighbor list builds = 84 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 : 1311209 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1311209 -344.82378 -344.82378 -49.57809 -134.41343 185.55329 -199.87413 -344.82378 0 1311300 -344.8241 -344.8241 8.0923297 13.874756 9.7359333 0.66629979 -344.8241 0 1311400 -344.8241 -344.8241 1.8762698 -0.16014102 3.13408 2.6548704 -344.8241 0 1311500 -344.8241 -344.8241 -0.16247705 -0.67598313 0.29689512 -0.10834313 -344.8241 0 1311600 -344.8241 -344.8241 0.23862853 0.18304601 0.26081336 0.27202621 -344.8241 0 1311700 -344.8241 -344.8241 -0.3627789 -0.33052836 -0.26692704 -0.4908813 -344.8241 0 1311800 -344.8241 -344.8241 -0.09351268 -0.090109868 -0.07228292 -0.11814525 -344.8241 0 1311900 -344.8241 -344.8241 0.021971866 -0.11647948 0.037917414 0.14447766 -344.8241 0 1312000 -344.8241 -344.8241 0.00011981874 -0.003838175 -0.0055101002 0.0097077315 -344.8241 0 1312100 -344.8241 -344.8241 1.9481885e-05 2.035356e-05 2.0226717e-05 1.7865377e-05 -344.8241 0 1312200 -344.8241 -344.8241 5.5955008e-08 3.0537298e-08 7.37445e-08 6.3583226e-08 -344.8241 0 1312221 -344.8241 -344.8241 -1.8041045e-07 -1.7715057e-07 -2.3952017e-07 -1.245606e-07 -344.8241 0 Loop time of 21.0995 on 1 procs for 1012 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -344.823776112 -344.824099895 -344.824099895 Force two-norm initial, final = 0.381007 3.96947e-10 Force max component initial, final = 0.245173 2.93752e-10 Final line search alpha, max atom move = 1 2.93752e-10 Iterations, force evaluations = 1012 2024 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.122 | 19.122 | 19.122 | 0.0 | 90.63 Neigh | 0.33033 | 0.33033 | 0.33033 | 0.0 | 1.57 Comm | 0.38824 | 0.38824 | 0.38824 | 0.0 | 1.84 Output | 0.00040197 | 0.00040197 | 0.00040197 | 0.0 | 0.00 Modify | 0.022417 | 0.022417 | 0.022417 | 0.0 | 0.11 Other | | 1.236 | | | 5.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5886 ave 5886 max 5886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35906 ave 35906 max 35906 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35906 Ave neighs/atom = 309.534 Neighbor list builds = 50 Dangerous builds = 31 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1312221 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1312221 -344.81309 -344.81309 16.949429 -248.02673 223.80311 75.071913 -344.81309 0 1312300 -344.81321 -344.81321 -2.3086998 -2.4870727 -1.6277633 -2.8112634 -344.81321 0 1312400 -344.81321 -344.81321 1.6763281 1.4243911 1.0914092 2.5131842 -344.81321 0 1312500 -344.81321 -344.81321 -0.18212124 -1.1078673 -1.1959087 1.7574122 -344.81321 0 1312600 -344.81321 -344.81321 -0.58023343 -1.0211739 -0.36664351 -0.35288291 -344.81321 0 1312700 -344.81321 -344.81321 -0.12286698 -0.12184294 0.099287195 -0.34604518 -344.81321 0 1312800 -344.81321 -344.81321 -0.050502798 -0.040135766 -0.034684302 -0.076688326 -344.81321 0 1312900 -344.81321 -344.81321 -0.0071367618 -0.0057898303 -0.0081648125 -0.0074556424 -344.81321 0 1313000 -344.81321 -344.81321 -1.1991018e-06 1.2975559e-06 -2.8409624e-05 2.3514762e-05 -344.81321 0 1313100 -344.81321 -344.81321 3.8319216e-08 3.0350497e-08 4.8754298e-08 3.5852854e-08 -344.81321 0 1313162 -344.81321 -344.81321 1.6277135e-08 2.8588041e-08 5.2625965e-09 1.4980768e-08 -344.81321 0 Loop time of 19.5816 on 1 procs for 941 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -344.813087286 -344.813212416 -344.813212416 Force two-norm initial, final = 0.421785 4.21668e-11 Force max component initial, final = 0.304223 3.50725e-11 Final line search alpha, max atom move = 1 3.50725e-11 Iterations, force evaluations = 941 1882 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.706 | 17.706 | 17.706 | 0.0 | 90.42 Neigh | 0.18383 | 0.18383 | 0.18383 | 0.0 | 0.94 Comm | 0.49124 | 0.49124 | 0.49124 | 0.0 | 2.51 Output | 0.00034785 | 0.00034785 | 0.00034785 | 0.0 | 0.00 Modify | 0.018359 | 0.018359 | 0.018359 | 0.0 | 0.09 Other | | 1.181 | | | 6.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5886 ave 5886 max 5886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35886 ave 35886 max 35886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35886 Ave neighs/atom = 309.362 Neighbor list builds = 18 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1313162 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1313162 -344.76601 -344.76601 78.16536 -341.4594 242.45376 333.50172 -344.76601 0 1313200 -344.76675 -344.76675 -9.6857533 -0.71793506 -64.773658 36.434333 -344.76675 0 1313300 -344.7668 -344.7668 0.29311463 -5.8292974 3.7495403 2.959101 -344.7668 0 1313400 -344.7668 -344.7668 -2.5193337 -2.4613799 -3.3440012 -1.7526199 -344.7668 0 1313500 -344.7668 -344.7668 0.56975917 -0.035543107 0.1454217 1.5993989 -344.7668 0 1313600 -344.7668 -344.7668 0.00059925642 0.0030325453 0.0017972134 -0.0030319895 -344.7668 0 1313699 -344.7668 -344.7668 1.4041129e-06 -2.3439632e-06 9.82613e-07 5.573689e-06 -344.7668 0 Loop time of 11.6017 on 1 procs for 537 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -344.766005734 -344.766800346 -344.766800346 Force two-norm initial, final = 0.667468 9.83038e-09 Force max component initial, final = 0.418832 6.83614e-09 Final line search alpha, max atom move = 1 6.83614e-09 Iterations, force evaluations = 537 1074 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.329 | 10.329 | 10.329 | 0.0 | 89.03 Neigh | 0.39244 | 0.39244 | 0.39244 | 0.0 | 3.38 Comm | 0.33188 | 0.33188 | 0.33188 | 0.0 | 2.86 Output | 0.00018215 | 0.00018215 | 0.00018215 | 0.0 | 0.00 Modify | 0.0011787 | 0.0011787 | 0.0011787 | 0.0 | 0.01 Other | | 0.5467 | | | 4.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5895 ave 5895 max 5895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35906 ave 35906 max 35906 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35906 Ave neighs/atom = 309.534 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 : 1313699 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1313699 -344.69193 -344.69193 117.6442 -413.22745 252.96177 513.19827 -344.69193 0 1313700 -344.69212 -344.69212 -120.11196 -130.15315 -42.771635 -187.41109 -344.69212 0 1313800 -344.69366 -344.69366 -2.0584624 -10.7604 -14.910497 19.49551 -344.69366 0 1313900 -344.69368 -344.69368 0.20535845 -0.89324828 1.2752193 0.23410437 -344.69368 0 1314000 -344.69368 -344.69368 -1.1268851 -1.211873 -0.78666503 -1.3821172 -344.69368 0 1314100 -344.69368 -344.69368 0.0080044731 0.065534111 -0.0074764482 -0.034044244 -344.69368 0 1314200 -344.69368 -344.69368 -0.00092655836 0.0060453744 0.011029 -0.01985405 -344.69368 0 1314300 -344.69368 -344.69368 0.00018486918 -0.00016229347 0.00030483585 0.00041206516 -344.69368 0 1314400 -344.69368 -344.69368 -1.1013472e-05 -1.2592503e-05 -4.6405274e-06 -1.5807385e-05 -344.69368 0 1314401 -344.69368 -344.69368 1.9189205e-06 7.3678988e-07 4.6209858e-06 3.9898589e-07 -344.69368 0 Loop time of 15.1176 on 1 procs for 702 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -344.691930485 -344.693684777 -344.693684777 Force two-norm initial, final = 0.885393 9.41922e-09 Force max component initial, final = 0.629537 5.66813e-09 Final line search alpha, max atom move = 1 5.66813e-09 Iterations, force evaluations = 702 1404 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.478 | 13.478 | 13.478 | 0.0 | 89.16 Neigh | 0.53373 | 0.53373 | 0.53373 | 0.0 | 3.53 Comm | 0.28681 | 0.28681 | 0.28681 | 0.0 | 1.90 Output | 0.00031424 | 0.00031424 | 0.00031424 | 0.0 | 0.00 Modify | 0.017714 | 0.017714 | 0.017714 | 0.0 | 0.12 Other | | 0.8006 | | | 5.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5886 ave 5886 max 5886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35878 ave 35878 max 35878 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35878 Ave neighs/atom = 309.293 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 : 1314401 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1314401 -344.60204 -344.60204 154.73094 -429.40078 259.65999 633.93361 -344.60204 0 1314500 -344.60458 -344.60458 0.25648648 0.22357225 -10.370885 10.916772 -344.60458 0 1314600 -344.6046 -344.6046 0.053159962 -0.11306331 0.24770459 0.024838603 -344.6046 0 1314700 -344.6046 -344.6046 0.53788727 0.8452205 0.6517915 0.11664981 -344.6046 0 1314800 -344.6046 -344.6046 -0.010208967 -0.036248848 0.016420972 -0.010799024 -344.6046 0 1314847 -344.6046 -344.6046 4.1848533e-05 0.00028008663 0.000257555 -0.00041209602 -344.6046 0 Loop time of 9.73306 on 1 procs for 446 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 = -344.60203891 -344.604597689 -344.604597689 Force two-norm initial, final = 1.01766 7.52551e-07 Force max component initial, final = 0.777739 5.05519e-07 Final line search alpha, max atom move = 1 5.05519e-07 Iterations, force evaluations = 446 892 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.4331 | 8.4331 | 8.4331 | 0.0 | 86.64 Neigh | 0.47354 | 0.47354 | 0.47354 | 0.0 | 4.87 Comm | 0.1856 | 0.1856 | 0.1856 | 0.0 | 1.91 Output | 0.00014281 | 0.00014281 | 0.00014281 | 0.0 | 0.00 Modify | 0.00098324 | 0.00098324 | 0.00098324 | 0.0 | 0.01 Other | | 0.6397 | | | 6.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5886 ave 5886 max 5886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35870 ave 35870 max 35870 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35870 Ave neighs/atom = 309.224 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 : 1314847 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1314847 -344.50677 -344.50677 160.03721 -429.40488 238.27364 671.24286 -344.50677 0 1314900 -344.50953 -344.50953 7.2750059 6.7131361 6.7671133 8.3447682 -344.50953 0 1315000 -344.5096 -344.5096 0.36611438 -2.1620546 1.713069 1.5473287 -344.5096 0 1315100 -344.5096 -344.5096 0.20729827 0.97185562 -0.40984349 0.059882682 -344.5096 0 1315200 -344.5096 -344.5096 -0.011761953 -0.71019881 -0.22044703 0.89535998 -344.5096 0 1315300 -344.5096 -344.5096 0.044759293 0.013510693 0.059340959 0.061426226 -344.5096 0 1315400 -344.5096 -344.5096 -0.0035591239 -0.011044364 -0.0018072144 0.0021742073 -344.5096 0 1315500 -344.5096 -344.5096 -2.1365356e-05 -1.2183125e-06 -3.0417253e-05 -3.2460501e-05 -344.5096 0 1315600 -344.5096 -344.5096 4.4702842e-08 5.273721e-07 3.7623192e-07 -7.6949549e-07 -344.5096 0 1315656 -344.5096 -344.5096 2.9427016e-09 -5.4464172e-10 1.0493189e-08 -1.1204421e-09 -344.5096 0 Loop time of 18.0827 on 1 procs for 809 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 = -344.506766912 -344.50960316 -344.50960316 Force two-norm initial, final = 1.04891 2.35822e-11 Force max component initial, final = 0.823646 1.28757e-11 Final line search alpha, max atom move = 1 1.28757e-11 Iterations, force evaluations = 809 1618 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.117 | 16.117 | 16.117 | 0.0 | 89.13 Neigh | 0.51248 | 0.51248 | 0.51248 | 0.0 | 2.83 Comm | 0.27106 | 0.27106 | 0.27106 | 0.0 | 1.50 Output | 0.00028706 | 0.00028706 | 0.00028706 | 0.0 | 0.00 Modify | 0.0017495 | 0.0017495 | 0.0017495 | 0.0 | 0.01 Other | | 1.18 | | | 6.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5878 ave 5878 max 5878 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35862 ave 35862 max 35862 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35862 Ave neighs/atom = 309.155 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 : 1315656 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1315656 -344.41517 -344.41517 155.57021 -403.78107 208.15379 662.33791 -344.41517 0 1315700 -344.41772 -344.41772 -21.989549 -67.966929 31.818542 -29.820261 -344.41772 0 1315800 -344.41784 -344.41784 -0.33167684 3.8195828 -3.1021521 -1.7124612 -344.41784 0 1315900 -344.41784 -344.41784 1.8810038 3.1020729 2.7696964 -0.22875796 -344.41784 0 1316000 -344.41784 -344.41784 -0.024401005 0.020713971 -0.0020725132 -0.091844472 -344.41784 0 1316100 -344.41784 -344.41784 0.8330045 0.89869453 1.0315553 0.56876363 -344.41784 0 1316200 -344.41784 -344.41784 -0.043767758 -0.078622626 -0.036446096 -0.016234554 -344.41784 0 1316300 -344.41784 -344.41784 0.0046277546 0.002086507 0.0064250866 0.0053716703 -344.41784 0 1316400 -344.41784 -344.41784 0.0015544116 0.0021881385 0.00087684628 0.0015982499 -344.41784 0 1316500 -344.41784 -344.41784 2.9942881e-07 1.3269538e-07 2.7756888e-07 4.8802219e-07 -344.41784 0 1316506 -344.41784 -344.41784 2.4895038e-08 1.1894503e-07 1.8279103e-07 -2.2705094e-07 -344.41784 0 Loop time of 19.0618 on 1 procs for 850 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 = -344.415168731 -344.417840088 -344.417840088 Force two-norm initial, final = 1.01326 3.89062e-10 Force max component initial, final = 0.812861 2.78622e-10 Final line search alpha, max atom move = 1 2.78622e-10 Iterations, force evaluations = 850 1700 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.059 | 17.059 | 17.059 | 0.0 | 89.49 Neigh | 0.71199 | 0.71199 | 0.71199 | 0.0 | 3.74 Comm | 0.34018 | 0.34018 | 0.34018 | 0.0 | 1.78 Output | 0.00031781 | 0.00031781 | 0.00031781 | 0.0 | 0.00 Modify | 0.0018346 | 0.0018346 | 0.0018346 | 0.0 | 0.01 Other | | 0.9482 | | | 4.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5887 ave 5887 max 5887 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35835 ave 35835 max 35835 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35835 Ave neighs/atom = 308.922 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 : 1316506 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1316506 -344.33423 -344.33423 140.50503 -351.36026 171.15643 601.71892 -344.33423 0 1316600 -344.33631 -344.33631 -2.5811443 -3.517716 -6.3036779 2.077961 -344.33631 0 1316700 -344.33634 -344.33634 -2.0800665 -3.6645566 -1.448295 -1.1273479 -344.33634 0 1316800 -344.33634 -344.33634 -0.094705687 -0.32743026 -0.11993667 0.16324987 -344.33634 0 1316900 -344.33634 -344.33634 -0.27883896 -0.26676062 -0.25748451 -0.31227175 -344.33634 0 1317000 -344.33634 -344.33634 0.14370324 0.73366216 -0.15340712 -0.14914531 -344.33634 0 1317100 -344.33634 -344.33634 0.013338169 0.0069052105 0.026423332 0.0066859662 -344.33634 0 1317200 -344.33634 -344.33634 -0.0009314682 -0.00060348914 -0.00083650239 -0.0013544131 -344.33634 0 1317286 -344.33634 -344.33634 4.7405915e-08 1.2731928e-08 8.4780409e-08 4.4705406e-08 -344.33634 0 Loop time of 17.2667 on 1 procs for 780 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 = -344.334226287 -344.336339649 -344.336339649 Force two-norm initial, final = 0.905234 1.5635e-10 Force max component initial, final = 0.7386 1.04071e-10 Final line search alpha, max atom move = 1 1.04071e-10 Iterations, force evaluations = 780 1560 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.201 | 15.201 | 15.201 | 0.0 | 88.04 Neigh | 0.55974 | 0.55974 | 0.55974 | 0.0 | 3.24 Comm | 0.37992 | 0.37992 | 0.37992 | 0.0 | 2.20 Output | 0.00026965 | 0.00026965 | 0.00026965 | 0.0 | 0.00 Modify | 0.022509 | 0.022509 | 0.022509 | 0.0 | 0.13 Other | | 1.103 | | | 6.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5889 ave 5889 max 5889 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35818 ave 35818 max 35818 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35818 Ave neighs/atom = 308.776 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 : 1317286 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1317286 -344.26842 -344.26842 121.52671 -269.88754 136.16939 498.29829 -344.26842 0 1317300 -344.26958 -344.26958 34.539786 3.1960929 46.346315 54.076952 -344.26958 0 1317400 -344.26982 -344.26982 5.4709218 20.71053 4.0243358 -8.3221006 -344.26982 0 1317500 -344.26984 -344.26984 0.8648001 0.62169965 0.40995204 1.5627486 -344.26984 0 1317600 -344.26984 -344.26984 0.35382111 0.53515542 0.57107013 -0.044762206 -344.26984 0 1317700 -344.26984 -344.26984 -0.048781817 -0.77171393 0.23192181 0.39344667 -344.26984 0 1317800 -344.26984 -344.26984 -0.16685418 -0.60120256 -0.049421902 0.15006191 -344.26984 0 1317900 -344.26984 -344.26984 0.020981205 -0.024172845 0.031410983 0.055705478 -344.26984 0 1318000 -344.26984 -344.26984 -0.010604415 -0.010371782 -0.0089701924 -0.01247127 -344.26984 0 1318100 -344.26984 -344.26984 -0.00058972495 -0.00052908507 -0.00089119637 -0.00034889341 -344.26984 0 1318200 -344.26984 -344.26984 1.1411365e-05 -2.4991643e-05 1.7069733e-05 4.2156005e-05 -344.26984 0 1318300 -344.26984 -344.26984 3.5830866e-06 -3.8449338e-06 7.3962254e-06 7.1979682e-06 -344.26984 0 1318371 -344.26984 -344.26984 4.7332549e-08 -1.9255593e-08 -6.1554638e-08 2.2280788e-07 -344.26984 0 Loop time of 23.3466 on 1 procs for 1085 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -344.26841636 -344.269839774 -344.269839774 Force two-norm initial, final = 0.735684 5.7559e-10 Force max component initial, final = 0.611748 2.73501e-10 Final line search alpha, max atom move = 1 2.73501e-10 Iterations, force evaluations = 1085 2170 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.843 | 20.843 | 20.843 | 0.0 | 89.27 Neigh | 0.95571 | 0.95571 | 0.95571 | 0.0 | 4.09 Comm | 0.51778 | 0.51778 | 0.51778 | 0.0 | 2.22 Output | 0.00041723 | 0.00041723 | 0.00041723 | 0.0 | 0.00 Modify | 0.002311 | 0.002311 | 0.002311 | 0.0 | 0.01 Other | | 1.028 | | | 4.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5889 ave 5889 max 5889 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35826 ave 35826 max 35826 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35826 Ave neighs/atom = 308.845 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 : 1318371 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1318371 -344.22114 -344.22114 83.170696 -192.43718 92.526848 349.42242 -344.22114 0 1318400 -344.22181 -344.22181 -11.708096 15.753788 -64.711771 13.833695 -344.22181 0 1318500 -344.22186 -344.22186 -0.21978496 0.90882448 -1.3911266 -0.17705278 -344.22186 0 1318600 -344.22186 -344.22186 0.85137212 0.78656343 0.74873943 1.0188135 -344.22186 0 1318700 -344.22186 -344.22186 0.056879824 0.0015706886 0.27870725 -0.10963847 -344.22186 0 1318800 -344.22186 -344.22186 0.24624891 0.19534477 0.44122314 0.10217883 -344.22186 0 1318900 -344.22186 -344.22186 0.00032706815 -0.0052218536 -0.031960754 0.038163812 -344.22186 0 1319000 -344.22186 -344.22186 -0.0015581136 -0.0016486298 -0.0039746579 0.00094894687 -344.22186 0 1319100 -344.22186 -344.22186 0.0036440358 0.00052501222 0.0066164372 0.003790658 -344.22186 0 1319200 -344.22186 -344.22186 -1.5210351e-08 -7.2562736e-08 -3.7229915e-09 3.0654676e-08 -344.22186 0 1319300 -344.22186 -344.22186 -4.6701028e-08 -1.1011175e-07 -1.018137e-08 -1.9809964e-08 -344.22186 0 1319349 -344.22186 -344.22186 2.9709037e-10 -1.4725995e-10 -9.8954671e-10 2.0280778e-09 -344.22186 0 Loop time of 20.6386 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 = -344.221135659 -344.221860844 -344.221860844 Force two-norm initial, final = 0.517572 3.98478e-12 Force max component initial, final = 0.429013 2.48991e-12 Final line search alpha, max atom move = 1 2.48991e-12 Iterations, force evaluations = 978 1956 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.757 | 18.757 | 18.757 | 0.0 | 90.88 Neigh | 0.41502 | 0.41502 | 0.41502 | 0.0 | 2.01 Comm | 0.39976 | 0.39976 | 0.39976 | 0.0 | 1.94 Output | 0.00038004 | 0.00038004 | 0.00038004 | 0.0 | 0.00 Modify | 0.0020375 | 0.0020375 | 0.0020375 | 0.0 | 0.01 Other | | 1.064 | | | 5.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5889 ave 5889 max 5889 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35810 ave 35810 max 35810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35810 Ave neighs/atom = 308.707 Neighbor list builds = 70 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 : 1319349 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1319349 -344.19436 -344.19436 43.103638 -113.06026 53.436725 188.93445 -344.19436 0 1319400 -344.19459 -344.19459 0.444818 3.6254045 0.32174859 -2.6126991 -344.19459 0 1319500 -344.1946 -344.1946 -0.28437466 -0.21735716 -0.27325185 -0.36251495 -344.1946 0 1319600 -344.1946 -344.1946 0.68717987 0.81454809 -0.26547591 1.5124674 -344.1946 0 1319700 -344.1946 -344.1946 -0.12327942 -0.14914523 -0.14675441 -0.073938617 -344.1946 0 1319800 -344.1946 -344.1946 -0.0085019777 0.017719417 0.05279104 -0.09601639 -344.1946 0 1319900 -344.1946 -344.1946 0.019904705 0.011341236 0.0021690683 0.046203809 -344.1946 0 1320000 -344.1946 -344.1946 -0.00015452821 -5.286687e-05 -0.00019033189 -0.00022038587 -344.1946 0 1320100 -344.1946 -344.1946 -1.2360902e-05 -1.1695992e-05 -1.2656368e-05 -1.2730346e-05 -344.1946 0 1320114 -344.1946 -344.1946 -1.5268563e-08 2.934751e-07 2.6406041e-07 -6.033412e-07 -344.1946 0 Loop time of 16.1056 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 = -344.194362003 -344.194597226 -344.194597226 Force two-norm initial, final = 0.286915 1.7091e-09 Force max component initial, final = 0.231992 7.40822e-10 Final line search alpha, max atom move = 1 7.40822e-10 Iterations, force evaluations = 765 1530 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.683 | 14.683 | 14.683 | 0.0 | 91.17 Neigh | 0.31694 | 0.31694 | 0.31694 | 0.0 | 1.97 Comm | 0.20127 | 0.20127 | 0.20127 | 0.0 | 1.25 Output | 0.00031924 | 0.00031924 | 0.00031924 | 0.0 | 0.00 Modify | 0.0016551 | 0.0016551 | 0.0016551 | 0.0 | 0.01 Other | | 0.9026 | | | 5.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5889 ave 5889 max 5889 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35810 ave 35810 max 35810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35810 Ave neighs/atom = 308.707 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 : 1320114 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1320114 -344.18944 -344.18944 6.8863499 -24.586863 12.20649 33.039422 -344.18944 0 1320200 -344.18946 -344.18946 2.0084673 3.084261 3.2057929 -0.26465196 -344.18946 0 1320300 -344.18946 -344.18946 0.28622453 0.51504068 -0.033884993 0.3775179 -344.18946 0 1320400 -344.18946 -344.18946 0.051154423 0.035871848 0.045331815 0.072259606 -344.18946 0 1320500 -344.18946 -344.18946 0.060697081 0.029143504 0.045966482 0.10698126 -344.18946 0 1320515 -344.18946 -344.18946 -0.0038666237 -0.0036040463 -0.0078817877 -0.00011403716 -344.18946 0 Loop time of 8.35742 on 1 procs for 401 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -344.189436851 -344.18945766 -344.18945766 Force two-norm initial, final = 0.0566341 1.79171e-05 Force max component initial, final = 0.0405712 9.67854e-06 Final line search alpha, max atom move = 1 9.67854e-06 Iterations, force evaluations = 401 802 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.5403 | 7.5403 | 7.5403 | 0.0 | 90.22 Neigh | 0.11568 | 0.11568 | 0.11568 | 0.0 | 1.38 Comm | 0.24996 | 0.24996 | 0.24996 | 0.0 | 2.99 Output | 0.00014091 | 0.00014091 | 0.00014091 | 0.0 | 0.00 Modify | 0.00082302 | 0.00082302 | 0.00082302 | 0.0 | 0.01 Other | | 0.4506 | | | 5.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5881 ave 5881 max 5881 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35794 ave 35794 max 35794 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35794 Ave neighs/atom = 308.569 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 : 1320515 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1320515 -344.20639 -344.20639 -35.262883 68.090306 -38.27285 -135.6061 -344.20639 0 1320600 -344.2065 -344.2065 -2.2182403 -3.7500988 0.42284199 -3.327464 -344.2065 0 1320700 -344.2065 -344.2065 0.61390776 1.2087145 1.0982335 -0.46522477 -344.2065 0 1320800 -344.2065 -344.2065 -0.37244478 -0.11446108 -0.16785368 -0.83501959 -344.2065 0 1320900 -344.2065 -344.2065 0.52028798 0.53582372 0.45811578 0.56692443 -344.2065 0 1321000 -344.2065 -344.2065 -0.073657231 -0.064860649 -0.061332463 -0.094778582 -344.2065 0 1321100 -344.2065 -344.2065 0.00079678621 0.00098137231 0.00098953127 0.00041945505 -344.2065 0 1321200 -344.2065 -344.2065 -1.4704927e-05 -5.8162556e-05 -5.4435728e-05 6.8483503e-05 -344.2065 0 1321278 -344.2065 -344.2065 -1.6315195e-07 -2.5308734e-06 2.350983e-06 -3.0956544e-07 -344.2065 0 Loop time of 15.8504 on 1 procs for 763 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -344.206393081 -344.206498315 -344.206498315 Force two-norm initial, final = 0.197447 5.70912e-09 Force max component initial, final = 0.166521 3.1076e-09 Final line search alpha, max atom move = 1 3.1076e-09 Iterations, force evaluations = 763 1526 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.606 | 14.606 | 14.606 | 0.0 | 92.15 Neigh | 0.12119 | 0.12119 | 0.12119 | 0.0 | 0.76 Comm | 0.26411 | 0.26411 | 0.26411 | 0.0 | 1.67 Output | 0.00024986 | 0.00024986 | 0.00024986 | 0.0 | 0.00 Modify | 0.022053 | 0.022053 | 0.022053 | 0.0 | 0.14 Other | | 0.8363 | | | 5.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5881 ave 5881 max 5881 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35794 ave 35794 max 35794 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35794 Ave neighs/atom = 308.569 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 : 1321278 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1321278 -344.24474 -344.24474 -61.212608 158.24425 -70.821323 -271.06075 -344.24474 0 1321300 -344.24511 -344.24511 -37.018307 -76.053951 -35.442532 0.44156053 -344.24511 0 1321400 -344.24519 -344.24519 8.4261034 9.6470101 5.4269124 10.204388 -344.24519 0 1321500 -344.2452 -344.2452 0.64503054 1.5545901 -0.26198023 0.64248179 -344.2452 0 1321600 -344.2452 -344.2452 -0.45740094 -1.6693021 0.47944966 -0.18235032 -344.2452 0 1321700 -344.2452 -344.2452 -0.067121246 -0.070683185 -0.11265687 -0.018023686 -344.2452 0 1321800 -344.2452 -344.2452 0.060670743 0.054335146 0.01478864 0.11288844 -344.2452 0 1321900 -344.2452 -344.2452 -0.034499263 0.002570183 -0.021347287 -0.084720685 -344.2452 0 1322000 -344.2452 -344.2452 -0.00039624808 -0.0051502837 0.0052011854 -0.0012396459 -344.2452 0 1322100 -344.2452 -344.2452 0.00069004115 0.00055921933 0.00081411638 0.00069678775 -344.2452 0 1322200 -344.2452 -344.2452 -4.8575736e-07 -1.5714591e-06 -3.8208871e-06 3.9350741e-06 -344.2452 0 1322300 -344.2452 -344.2452 -4.5133402e-08 1.2255746e-08 2.8052447e-08 -1.757084e-07 -344.2452 0 1322374 -344.2452 -344.2452 -8.4643459e-08 -5.7368186e-08 8.6355698e-08 -2.8291789e-07 -344.2452 0 Loop time of 22.9625 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 = -344.244741909 -344.245196809 -344.245196809 Force two-norm initial, final = 0.406586 3.7073e-10 Force max component initial, final = 0.332842 3.47415e-10 Final line search alpha, max atom move = 1 3.47415e-10 Iterations, force evaluations = 1096 2192 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.772 | 20.772 | 20.772 | 0.0 | 90.46 Neigh | 0.55031 | 0.55031 | 0.55031 | 0.0 | 2.40 Comm | 0.40611 | 0.40611 | 0.40611 | 0.0 | 1.77 Output | 0.020691 | 0.020691 | 0.020691 | 0.0 | 0.09 Modify | 0.038819 | 0.038819 | 0.038819 | 0.0 | 0.17 Other | | 1.174 | | | 5.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5872 ave 5872 max 5872 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35790 ave 35790 max 35790 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35790 Ave neighs/atom = 308.534 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 : 1322374 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1322374 -344.30261 -344.30261 -93.685703 236.13219 -108.9916 -408.1977 -344.30261 0 1322400 -344.30355 -344.30355 -7.3940706 1.6977535 1.7689504 -25.648916 -344.30355 0 1322500 -344.30365 -344.30365 -14.346872 -6.8608458 4.3017124 -40.481482 -344.30365 0 1322600 -344.30366 -344.30366 -0.24897662 0.11185266 -0.35147956 -0.50730298 -344.30366 0 1322700 -344.30366 -344.30366 -0.6829857 -0.57537093 -0.29388615 -1.1797 -344.30366 0 1322800 -344.30366 -344.30366 -0.01488548 -0.13779109 -0.01588746 0.10902211 -344.30366 0 1322900 -344.30366 -344.30366 -0.0063197671 0.020860486 0.12273264 -0.16255243 -344.30366 0 1323000 -344.30366 -344.30366 -0.0064747265 0.0064048054 -2.7511936e-05 -0.025801473 -344.30366 0 1323100 -344.30366 -344.30366 -0.00010549836 8.4899373e-06 -0.00037143573 4.6450702e-05 -344.30366 0 1323200 -344.30366 -344.30366 -4.3361386e-08 -8.1744474e-08 -1.6871263e-07 1.2037295e-07 -344.30366 0 1323232 -344.30366 -344.30366 1.1738443e-08 8.86043e-09 8.5061004e-09 1.7848798e-08 -344.30366 0 Loop time of 18.0571 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 = -344.302612266 -344.303658238 -344.303658238 Force two-norm initial, final = 0.611369 3.60995e-11 Force max component initial, final = 0.501198 2.1918e-11 Final line search alpha, max atom move = 1 2.1918e-11 Iterations, force evaluations = 858 1716 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.536 | 16.536 | 16.536 | 0.0 | 91.58 Neigh | 0.39202 | 0.39202 | 0.39202 | 0.0 | 2.17 Comm | 0.23266 | 0.23266 | 0.23266 | 0.0 | 1.29 Output | 0.00034094 | 0.00034094 | 0.00034094 | 0.0 | 0.00 Modify | 0.0017681 | 0.0017681 | 0.0017681 | 0.0 | 0.01 Other | | 0.8939 | | | 4.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5879 ave 5879 max 5879 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35806 ave 35806 max 35806 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35806 Ave neighs/atom = 308.672 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 : 1323232 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1323232 -344.37729 -344.37729 -120.72686 305.37558 -145.35969 -522.19646 -344.37729 0 1323300 -344.37897 -344.37897 6.2164995 63.53636 -9.7659171 -35.120945 -344.37897 0 1323400 -344.379 -344.379 -1.9313554 -1.1108061 -2.6004358 -2.0828243 -344.379 0 1323500 -344.379 -344.379 0.04012238 1.0503641 -0.85129654 -0.078700465 -344.379 0 1323555 -344.379 -344.379 -0.016271529 -0.020288536 -0.017512866 -0.011013185 -344.379 0 Loop time of 7.1189 on 1 procs for 323 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -344.377289359 -344.378997413 -344.378997413 Force two-norm initial, final = 0.785618 6.25953e-05 Force max component initial, final = 0.641131 2.49012e-05 Final line search alpha, max atom move = 1 2.49012e-05 Iterations, force evaluations = 323 646 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.1822 | 6.1822 | 6.1822 | 0.0 | 86.84 Neigh | 0.44544 | 0.44544 | 0.44544 | 0.0 | 6.26 Comm | 0.15985 | 0.15985 | 0.15985 | 0.0 | 2.25 Output | 0.0001297 | 0.0001297 | 0.0001297 | 0.0 | 0.00 Modify | 0.021049 | 0.021049 | 0.021049 | 0.0 | 0.30 Other | | 0.3102 | | | 4.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5878 ave 5878 max 5878 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35811 ave 35811 max 35811 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35811 Ave neighs/atom = 308.716 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 : 1323555 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1323555 -344.4646 -344.4646 -135.90684 371.60763 -176.91707 -602.41108 -344.4646 0 1323600 -344.4668 -344.4668 -11.803393 -7.0560647 -14.844782 -13.509333 -344.4668 0 1323700 -344.46693 -344.46693 -2.1265135 -9.3832372 16.446818 -13.443121 -344.46693 0 1323800 -344.46693 -344.46693 0.39551542 0.34206832 0.60116035 0.24331758 -344.46693 0 1323900 -344.46693 -344.46693 -0.086192436 0.12005905 -0.015844416 -0.36279194 -344.46693 0 1324000 -344.46693 -344.46693 -0.33007968 -0.87990288 -0.50900709 0.39867094 -344.46693 0 1324100 -344.46693 -344.46693 -0.035911299 0.046545688 -0.16343697 0.0091573884 -344.46693 0 1324119 -344.46693 -344.46693 0.0046888142 0.013623759 -0.01850694 0.018949623 -344.46693 0 Loop time of 12.1258 on 1 procs for 564 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -344.464600912 -344.466931264 -344.466931264 Force two-norm initial, final = 0.92053 6.021e-05 Force max component initial, final = 0.739511 2.32647e-05 Final line search alpha, max atom move = 1 2.32647e-05 Iterations, force evaluations = 564 1128 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.691 | 10.691 | 10.691 | 0.0 | 88.17 Neigh | 0.45472 | 0.45472 | 0.45472 | 0.0 | 3.75 Comm | 0.25216 | 0.25216 | 0.25216 | 0.0 | 2.08 Output | 0.00023484 | 0.00023484 | 0.00023484 | 0.0 | 0.00 Modify | 0.0012045 | 0.0012045 | 0.0012045 | 0.0 | 0.01 Other | | 0.7261 | | | 5.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5878 ave 5878 max 5878 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35854 ave 35854 max 35854 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35854 Ave neighs/atom = 309.086 Neighbor list builds = 69 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 : 1324119 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1324119 -344.55872 -344.55872 -160.18492 395.21283 -216.28534 -659.48226 -344.55872 0 1324200 -344.56143 -344.56143 2.9765328 3.5166292 1.6894396 3.7235296 -344.56143 0 1324300 -344.56147 -344.56147 1.4694243 3.2552471 -0.711701 1.8647267 -344.56147 0 1324400 -344.56147 -344.56147 -0.81800763 -0.850656 -1.1652802 -0.43808673 -344.56147 0 1324500 -344.56147 -344.56147 -0.01149695 -0.18213777 0.23633637 -0.088689444 -344.56147 0 1324600 -344.56147 -344.56147 0.027824751 -0.037739244 0.037300669 0.083912829 -344.56147 0 1324700 -344.56147 -344.56147 -0.0050606461 -0.0014391293 -0.0098705911 -0.0038722177 -344.56147 0 1324800 -344.56147 -344.56147 8.1387537e-05 0.00019936435 0.0001961093 -0.00015131104 -344.56147 0 1324895 -344.56147 -344.56147 -1.7655099e-09 -2.1204117e-08 4.0677403e-08 -2.4769816e-08 -344.56147 0 Loop time of 16.4002 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 = -344.558715365 -344.561466566 -344.561466566 Force two-norm initial, final = 1.00663 6.42515e-11 Force max component initial, final = 0.809437 4.99253e-11 Final line search alpha, max atom move = 1 4.99253e-11 Iterations, force evaluations = 776 1552 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.722 | 14.722 | 14.722 | 0.0 | 89.76 Neigh | 0.4665 | 0.4665 | 0.4665 | 0.0 | 2.84 Comm | 0.40389 | 0.40389 | 0.40389 | 0.0 | 2.46 Output | 0.0002501 | 0.0002501 | 0.0002501 | 0.0 | 0.00 Modify | 0.017913 | 0.017913 | 0.017913 | 0.0 | 0.11 Other | | 0.7901 | | | 4.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5878 ave 5878 max 5878 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35854 ave 35854 max 35854 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35854 Ave neighs/atom = 309.086 Neighbor list builds = 62 Dangerous builds = 34 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1324895 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1324895 -344.65177 -344.65177 -154.10857 409.95758 -232.04315 -640.24015 -344.65177 0 1324900 -344.6534 -344.6534 -166.89653 87.710848 -547.2219 -41.178529 -344.6534 0 1325000 -344.65448 -344.65448 3.7238244 -5.2234822 0.52110131 15.873854 -344.65448 0 1325100 -344.6545 -344.6545 4.2124212 7.0676134 1.6617347 3.9079154 -344.6545 0 1325200 -344.6545 -344.6545 -0.38588173 -0.69562873 0.0019162227 -0.46393268 -344.6545 0 1325300 -344.6545 -344.6545 0.02733161 0.013796044 0.042685467 0.02551332 -344.6545 0 1325400 -344.6545 -344.6545 -0.0026741635 -0.0045939157 -0.0013815211 -0.0020470537 -344.6545 0 1325500 -344.6545 -344.6545 0.00042426567 0.0010031073 0.0014134493 -0.0011437595 -344.6545 0 1325600 -344.6545 -344.6545 -5.8723599e-08 -1.2347109e-06 4.9709769e-06 -3.9124368e-06 -344.6545 0 1325700 -344.6545 -344.6545 5.7114245e-09 7.4887716e-08 -3.1839707e-08 -2.5913735e-08 -344.6545 0 1325797 -344.6545 -344.6545 1.3162954e-09 -3.7745143e-09 2.409585e-09 5.3138155e-09 -344.6545 0 Loop time of 19.3676 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 = -344.651768929 -344.654502694 -344.654502694 Force two-norm initial, final = 1.00106 1.00029e-11 Force max component initial, final = 0.785675 6.52164e-12 Final line search alpha, max atom move = 1 6.52164e-12 Iterations, force evaluations = 902 1804 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.576 | 17.576 | 17.576 | 0.0 | 90.75 Neigh | 0.65786 | 0.65786 | 0.65786 | 0.0 | 3.40 Comm | 0.39003 | 0.39003 | 0.39003 | 0.0 | 2.01 Output | 0.00036645 | 0.00036645 | 0.00036645 | 0.0 | 0.00 Modify | 0.0019629 | 0.0019629 | 0.0019629 | 0.0 | 0.01 Other | | 0.7411 | | | 3.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5878 ave 5878 max 5878 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35870 ave 35870 max 35870 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35870 Ave neighs/atom = 309.224 Neighbor list builds = 96 Dangerous builds = 58 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1325797 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1325797 -344.7344 -344.7344 -131.45292 406.10914 -245.92396 -554.54393 -344.7344 0 1325800 -344.73474 -344.73474 -1.3120368 -168.22298 364.32845 -200.04158 -344.73474 0 1325900 -344.73652 -344.73652 -21.271927 -43.049852 -6.8508923 -13.915036 -344.73652 0 1326000 -344.73654 -344.73654 3.5283104 3.6603137 4.3385107 2.5861069 -344.73654 0 1326100 -344.73654 -344.73654 0.96667954 0.41696959 0.45915937 2.0239097 -344.73654 0 1326200 -344.73654 -344.73654 -0.095544762 0.54018853 -0.34033443 -0.48648838 -344.73654 0 1326300 -344.73654 -344.73654 -0.47968697 -1.6887653 -0.72132827 0.97103268 -344.73654 0 1326400 -344.73654 -344.73654 -0.042372487 -0.039837856 -0.04376611 -0.043513495 -344.73654 0 1326500 -344.73654 -344.73654 0.0013973413 0.010791226 0.0014160608 -0.0080152632 -344.73654 0 Loop time of 15.2169 on 1 procs for 703 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -344.734402264 -344.736544772 -344.736544772 Force two-norm initial, final = 0.917424 1.78122e-05 Force max component initial, final = 0.680384 1.32339e-05 Final line search alpha, max atom move = 1 1.32339e-05 Iterations, force evaluations = 703 1406 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.399 | 13.399 | 13.399 | 0.0 | 88.06 Neigh | 0.81674 | 0.81674 | 0.81674 | 0.0 | 5.37 Comm | 0.2274 | 0.2274 | 0.2274 | 0.0 | 1.49 Output | 0.00024295 | 0.00024295 | 0.00024295 | 0.0 | 0.00 Modify | 0.001508 | 0.001508 | 0.001508 | 0.0 | 0.01 Other | | 0.7716 | | | 5.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5878 ave 5878 max 5878 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35886 ave 35886 max 35886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35886 Ave neighs/atom = 309.362 Neighbor list builds = 115 Dangerous builds = 69 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1326500 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1326500 -344.79563 -344.79563 -94.174698 366.28154 -241.52223 -407.2834 -344.79563 0 1326600 -344.79682 -344.79682 3.3728824 12.583604 1.6780058 -4.1429625 -344.79682 0 1326700 -344.79683 -344.79683 -1.1590313 -1.6740833 -2.1097931 0.30678255 -344.79683 0 1326800 -344.79683 -344.79683 4.4062376 3.1920732 3.9335315 6.093108 -344.79683 0 1326900 -344.79684 -344.79684 -0.073762078 -0.16304993 -0.11253382 0.054297519 -344.79684 0 1327000 -344.79684 -344.79684 0.00061088392 -0.047598658 -5.0710525e-05 0.04948202 -344.79684 0 1327100 -344.79684 -344.79684 -0.00036919967 -0.00011802105 -0.0006510559 -0.00033852205 -344.79684 0 1327200 -344.79684 -344.79684 1.4222437e-07 8.5075714e-07 2.923367e-06 -3.3474511e-06 -344.79684 0 1327219 -344.79684 -344.79684 5.4669058e-08 -5.1232414e-06 -1.713729e-05 2.2424538e-05 -344.79684 0 Loop time of 15.4673 on 1 procs for 719 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -344.795634882 -344.796835234 -344.796835234 Force two-norm initial, final = 0.749066 3.54587e-08 Force max component initial, final = 0.499631 2.75117e-08 Final line search alpha, max atom move = 1 2.75117e-08 Iterations, force evaluations = 719 1438 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.891 | 13.891 | 13.891 | 0.0 | 89.81 Neigh | 0.53965 | 0.53965 | 0.53965 | 0.0 | 3.49 Comm | 0.3448 | 0.3448 | 0.3448 | 0.0 | 2.23 Output | 0.00026202 | 0.00026202 | 0.00026202 | 0.0 | 0.00 Modify | 0.0015318 | 0.0015318 | 0.0015318 | 0.0 | 0.01 Other | | 0.6904 | | | 4.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5878 ave 5878 max 5878 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35886 ave 35886 max 35886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35886 Ave neighs/atom = 309.362 Neighbor list builds = 91 Dangerous builds = 52 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1327219 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1327219 -344.82477 -344.82477 -42.484465 287.42655 -224.1583 -190.72165 -344.82477 0 1327300 -344.82511 -344.82511 4.2241347 3.403933 -1.7501561 11.018627 -344.82511 0 1327400 -344.82512 -344.82512 1.4166428 3.7538986 -0.56850629 1.0645361 -344.82512 0 1327500 -344.82512 -344.82512 1.32249 1.7110325 0.19963097 2.0568065 -344.82512 0 1327600 -344.82512 -344.82512 0.10116246 -0.46100012 -0.04754419 0.81203168 -344.82512 0 1327700 -344.82512 -344.82512 -0.1001022 -0.071727518 -0.084134879 -0.1444442 -344.82512 0 1327800 -344.82512 -344.82512 0.010597372 0.028676111 0.013413465 -0.01029746 -344.82512 0 1327900 -344.82512 -344.82512 0.019420426 0.010889785 0.034861666 0.012509827 -344.82512 0 1328000 -344.82512 -344.82512 -0.0056360707 -0.0079130263 -0.0041112702 -0.0048839154 -344.82512 0 1328100 -344.82512 -344.82512 1.5000012e-06 -1.4380606e-05 2.3504149e-05 -4.6235396e-06 -344.82512 0 1328172 -344.82512 -344.82512 9.5607171e-06 5.0012639e-06 1.4346779e-05 9.3341089e-06 -344.82512 0 Loop time of 20.0858 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 = -344.824772939 -344.825120463 -344.825120463 Force two-norm initial, final = 0.510073 2.18984e-08 Force max component initial, final = 0.352562 1.76003e-08 Final line search alpha, max atom move = 1 1.76003e-08 Iterations, force evaluations = 953 1906 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.105 | 18.105 | 18.105 | 0.0 | 90.14 Neigh | 0.48909 | 0.48909 | 0.48909 | 0.0 | 2.43 Comm | 0.51115 | 0.51115 | 0.51115 | 0.0 | 2.54 Output | 0.00037861 | 0.00037861 | 0.00037861 | 0.0 | 0.00 Modify | 0.0019925 | 0.0019925 | 0.0019925 | 0.0 | 0.01 Other | | 0.9777 | | | 4.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5878 ave 5878 max 5878 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35866 ave 35866 max 35866 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35866 Ave neighs/atom = 309.19 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 : 1328172 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1328172 -344.8142 -344.8142 23.093493 185.00989 -198.96368 83.234278 -344.8142 0 1328200 -344.8143 -344.8143 -0.7605242 6.9779155 -1.8901651 -7.3693229 -344.8143 0 1328300 -344.81431 -344.81431 -1.3567497 -2.2807041 -5.2899664 3.5004215 -344.81431 0 1328400 -344.81431 -344.81431 0.74489597 -1.4280923 1.5148555 2.1479247 -344.81431 0 1328500 -344.81431 -344.81431 -0.82531171 -1.9088025 -0.88055681 0.3134242 -344.81431 0 1328600 -344.81431 -344.81431 -0.039829933 0.0012940281 -0.052856774 -0.067927054 -344.81431 0 1328700 -344.81431 -344.81431 -0.12724232 -0.078668901 -0.18838796 -0.11467009 -344.81431 0 1328800 -344.81431 -344.81431 0.0060211536 -0.0057896474 0.030146977 -0.0062938685 -344.81431 0 1328900 -344.81431 -344.81431 -0.003690598 -0.021573132 0.023279462 -0.012778124 -344.81431 0 1329000 -344.81431 -344.81431 -1.7708744e-07 6.0372954e-07 -1.0856596e-06 -4.9332276e-08 -344.81431 0 1329098 -344.81431 -344.81431 -1.1674543e-08 3.2719068e-08 -3.9911305e-08 -2.7831392e-08 -344.81431 0 Loop time of 19.8663 on 1 procs for 926 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -344.814200702 -344.814314916 -344.814314916 Force two-norm initial, final = 0.350736 7.20546e-11 Force max component initial, final = 0.24404 4.89616e-11 Final line search alpha, max atom move = 1 4.89616e-11 Iterations, force evaluations = 926 1852 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.499 | 17.499 | 17.499 | 0.0 | 88.08 Neigh | 0.71447 | 0.71447 | 0.71447 | 0.0 | 3.60 Comm | 0.46129 | 0.46129 | 0.46129 | 0.0 | 2.32 Output | 0.0003047 | 0.0003047 | 0.0003047 | 0.0 | 0.00 Modify | 0.022387 | 0.022387 | 0.022387 | 0.0 | 0.11 Other | | 1.169 | | | 5.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5880 ave 5880 max 5880 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35858 ave 35858 max 35858 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35858 Ave neighs/atom = 309.121 Neighbor list builds = 104 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 : 1329098 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1329098 -344.7612 -344.7612 87.276764 65.983164 -162.85002 358.69715 -344.7612 0 1329100 -344.76127 -344.76127 44.143895 55.936104 96.090219 -19.594638 -344.76127 0 1329200 -344.76206 -344.76206 -0.77706506 -0.66286434 -0.88562749 -0.78270336 -344.76206 0 1329300 -344.76206 -344.76206 -0.29230496 0.085937822 -0.39989772 -0.56295499 -344.76206 0 1329400 -344.76207 -344.76207 0.15583008 0.57270691 0.53149321 -0.63670989 -344.76207 0 1329500 -344.76207 -344.76207 0.033780464 0.10226799 -0.001757182 0.00083058138 -344.76207 0 1329600 -344.76207 -344.76207 0.00033627698 -0.0056843679 0.0028014324 0.0038917664 -344.76207 0 1329700 -344.76207 -344.76207 -0.00031395962 0.00025131755 -0.00048826957 -0.00070492685 -344.76207 0 1329800 -344.76207 -344.76207 8.5225936e-06 1.4744914e-05 7.5683152e-06 3.2545521e-06 -344.76207 0 1329900 -344.76207 -344.76207 -7.5228344e-10 1.3511896e-09 1.2013491e-10 -3.7281748e-09 -344.76207 0 1329912 -344.76207 -344.76207 -2.8341681e-09 -3.239746e-09 -1.4215131e-09 -3.8412452e-09 -344.76207 0 Loop time of 17.1766 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 = -344.761201316 -344.762065198 -344.762065198 Force two-norm initial, final = 0.507628 9.44764e-12 Force max component initial, final = 0.439972 4.71125e-12 Final line search alpha, max atom move = 1 4.71125e-12 Iterations, force evaluations = 814 1628 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.607 | 15.607 | 15.607 | 0.0 | 90.86 Neigh | 0.34461 | 0.34461 | 0.34461 | 0.0 | 2.01 Comm | 0.29007 | 0.29007 | 0.29007 | 0.0 | 1.69 Output | 0.00034285 | 0.00034285 | 0.00034285 | 0.0 | 0.00 Modify | 0.022146 | 0.022146 | 0.022146 | 0.0 | 0.13 Other | | 0.912 | | | 5.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5881 ave 5881 max 5881 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35850 ave 35850 max 35850 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35850 Ave neighs/atom = 309.052 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 : 1329912 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1329912 -344.66883 -344.66883 154.96853 -51.191807 -129.71472 645.81211 -344.66883 0 1330000 -344.67135 -344.67135 -2.3850634 23.526721 -44.086872 13.40496 -344.67135 0 1330100 -344.67139 -344.67139 3.336623 6.0976321 -3.056251 6.9684877 -344.67139 0 1330200 -344.67139 -344.67139 -3.1067433 -1.9495006 -6.1600582 -1.2106712 -344.67139 0 1330300 -344.67139 -344.67139 0.36557779 0.41621455 0.5333642 0.14715463 -344.67139 0 1330400 -344.67139 -344.67139 -0.15824542 -1.184482 0.46472374 0.24502197 -344.67139 0 1330500 -344.67139 -344.67139 -0.0077517331 0.0455011 -0.0051548672 -0.063601432 -344.67139 0 1330600 -344.67139 -344.67139 0.0057061698 0.0039218263 0.0088023433 0.0043943398 -344.67139 0 1330700 -344.67139 -344.67139 1.5700766e-05 -1.2194674e-05 -1.5151582e-05 7.4448554e-05 -344.67139 0 1330775 -344.67139 -344.67139 5.3563636e-08 7.0250264e-08 4.5412949e-08 4.5027694e-08 -344.67139 0 Loop time of 18.5571 on 1 procs for 863 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -344.668828887 -344.671387096 -344.671387096 Force two-norm initial, final = 0.842706 1.21846e-10 Force max component initial, final = 0.792213 8.61965e-11 Final line search alpha, max atom move = 1 8.61965e-11 Iterations, force evaluations = 863 1726 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.611 | 16.611 | 16.611 | 0.0 | 89.51 Neigh | 0.67143 | 0.67143 | 0.67143 | 0.0 | 3.62 Comm | 0.37875 | 0.37875 | 0.37875 | 0.0 | 2.04 Output | 0.0002985 | 0.0002985 | 0.0002985 | 0.0 | 0.00 Modify | 0.0018463 | 0.0018463 | 0.0018463 | 0.0 | 0.01 Other | | 0.8939 | | | 4.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5890 ave 5890 max 5890 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35850 ave 35850 max 35850 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35850 Ave neighs/atom = 309.052 Neighbor list builds = 98 Dangerous builds = 55 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1330775 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1330775 -344.5455 -344.5455 209.13619 -161.9207 -90.003895 879.33316 -344.5455 0 1330800 -344.54955 -344.54955 11.420707 -0.78802068 16.497185 18.552957 -344.54955 0 1330900 -344.55009 -344.55009 -17.504782 -24.603442 -39.982397 12.071494 -344.55009 0 1331000 -344.55011 -344.55011 0.83855359 1.9309105 2.4139403 -1.82919 -344.55011 0 1331100 -344.55011 -344.55011 1.830304 1.8195036 1.7884515 1.8829569 -344.55011 0 1331200 -344.55011 -344.55011 0.096972061 -1.2736532 -0.069251342 1.6338207 -344.55011 0 1331300 -344.55011 -344.55011 0.0035813199 0.00014982788 0.0017254758 0.008868656 -344.55011 0 1331400 -344.55011 -344.55011 -0.0033994144 -0.007267484 -0.0022833568 -0.00064740261 -344.55011 0 1331500 -344.55011 -344.55011 2.1008259e-05 1.1096349e-05 3.1108334e-05 2.0820095e-05 -344.55011 0 1331586 -344.55011 -344.55011 1.696428e-09 1.8707422e-08 1.4890849e-08 -2.8508987e-08 -344.55011 0 Loop time of 18.2803 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 = -344.545497121 -344.550110419 -344.550110419 Force two-norm initial, final = 1.14595 5.75199e-11 Force max component initial, final = 1.07885 3.49717e-11 Final line search alpha, max atom move = 1 3.49717e-11 Iterations, force evaluations = 811 1622 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.603 | 15.603 | 15.603 | 0.0 | 85.35 Neigh | 1.3409 | 1.3409 | 1.3409 | 0.0 | 7.34 Comm | 0.37701 | 0.37701 | 0.37701 | 0.0 | 2.06 Output | 0.0003252 | 0.0003252 | 0.0003252 | 0.0 | 0.00 Modify | 0.022178 | 0.022178 | 0.022178 | 0.0 | 0.12 Other | | 0.9372 | | | 5.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5890 ave 5890 max 5890 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35842 ave 35842 max 35842 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35842 Ave neighs/atom = 308.983 Neighbor list builds = 214 Dangerous builds = 143 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1331586 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1331586 -344.40216 -344.40216 247.15769 -246.63178 -53.460723 1041.5656 -344.40216 0 1331600 -344.40741 -344.40741 -117.84977 -183.81432 -74.136037 -95.59894 -344.40741 0 1331700 -344.40847 -344.40847 -11.040112 -15.088092 -10.458001 -7.5742443 -344.40847 0 1331800 -344.40851 -344.40851 0.77638609 -0.064207985 -1.6619453 4.0553116 -344.40851 0 1331900 -344.40851 -344.40851 -0.055584363 -1.4472952 2.1256729 -0.84513079 -344.40851 0 1332000 -344.40851 -344.40851 0.32223362 0.39098954 0.44636669 0.12934464 -344.40851 0 1332065 -344.40851 -344.40851 -0.040518253 -0.053739477 -0.047103722 -0.02071156 -344.40851 0 Loop time of 10.3982 on 1 procs for 479 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -344.402163116 -344.408509306 -344.408509306 Force two-norm initial, final = 1.3658 0.000106258 Force max component initial, final = 1.27817 6.59792e-05 Final line search alpha, max atom move = 1 6.59792e-05 Iterations, force evaluations = 479 958 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.0564 | 9.0564 | 9.0564 | 0.0 | 87.10 Neigh | 0.54951 | 0.54951 | 0.54951 | 0.0 | 5.28 Comm | 0.17417 | 0.17417 | 0.17417 | 0.0 | 1.68 Output | 0.00017309 | 0.00017309 | 0.00017309 | 0.0 | 0.00 Modify | 0.02143 | 0.02143 | 0.02143 | 0.0 | 0.21 Other | | 0.5964 | | | 5.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5890 ave 5890 max 5890 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35822 ave 35822 max 35822 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35822 Ave neighs/atom = 308.81 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 : 1332065 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1332065 -344.2501 -344.2501 264.76221 -308.68015 -24.554759 1127.5215 -344.2501 0 1332100 -344.2568 -344.2568 -2.04152 40.666257 1.7199168 -48.510734 -344.2568 0 1332200 -344.25738 -344.25738 -2.1065979 -3.9452285 -6.5729674 4.1984021 -344.25738 0 1332300 -344.25739 -344.25739 -0.26750923 -0.27077424 1.1991634 -1.7309168 -344.25739 0 1332400 -344.25739 -344.25739 -0.62686475 -0.39481996 -0.37489081 -1.1108835 -344.25739 0 1332500 -344.25739 -344.25739 -0.20294951 -0.18263685 -0.10990824 -0.31630343 -344.25739 0 1332600 -344.25739 -344.25739 -0.0089409944 -0.012530257 0.086418087 -0.10071081 -344.25739 0 1332700 -344.25739 -344.25739 0.0078925194 0.02300743 0.045639191 -0.044969063 -344.25739 0 1332746 -344.25739 -344.25739 0.0027779546 0.0040309522 -0.008152872 0.012455783 -344.25739 0 Loop time of 14.7019 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 = -344.250103351 -344.257387036 -344.257387036 Force two-norm initial, final = 1.48906 2.3324e-05 Force max component initial, final = 1.38403 1.52869e-05 Final line search alpha, max atom move = 1 1.52869e-05 Iterations, force evaluations = 681 1362 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.953 | 12.953 | 12.953 | 0.0 | 88.11 Neigh | 0.77845 | 0.77845 | 0.77845 | 0.0 | 5.29 Comm | 0.20488 | 0.20488 | 0.20488 | 0.0 | 1.39 Output | 0.00026894 | 0.00026894 | 0.00026894 | 0.0 | 0.00 Modify | 0.001447 | 0.001447 | 0.001447 | 0.0 | 0.01 Other | | 0.7635 | | | 5.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5890 ave 5890 max 5890 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35830 ave 35830 max 35830 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35830 Ave neighs/atom = 308.879 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 : 1332746 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1332746 -344.3117 -344.3117 -92.255765 -4.2793414 119.66133 -392.14929 -344.3117 0 1332800 -344.31257 -344.31257 32.672443 16.859972 26.710552 54.446806 -344.31257 0 1332900 -344.31262 -344.31262 7.1909312 5.8746982 11.053979 4.6441168 -344.31262 0 1333000 -344.31262 -344.31262 -0.48079636 -0.39933407 -0.11181476 -0.93124024 -344.31262 0 1333100 -344.31262 -344.31262 -0.59639832 -2.8061524 -0.13040952 1.147367 -344.31262 0 1333200 -344.31262 -344.31262 -0.047887834 0.10564553 -0.029300734 -0.2200083 -344.31262 0 1333300 -344.31262 -344.31262 -0.0044662181 0.0019416582 -0.014619722 -0.00072059082 -344.31262 0 1333400 -344.31262 -344.31262 0.0014325626 0.0031062911 0.00024028506 0.00095111164 -344.31262 0 1333500 -344.31262 -344.31262 -3.7777645e-07 4.4093295e-07 3.628335e-07 -1.9370958e-06 -344.31262 0 1333600 -344.31262 -344.31262 1.5259789e-08 3.1381043e-08 9.9180472e-09 4.4802755e-09 -344.31262 0 1333660 -344.31262 -344.31262 9.3397184e-11 8.273135e-10 -1.4582171e-09 9.1109516e-10 -344.31262 0 Loop time of 19.4053 on 1 procs for 914 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -344.311699239 -344.312622717 -344.312622717 Force two-norm initial, final = 0.52164 2.83212e-12 Force max component initial, final = 0.481513 1.79021e-12 Final line search alpha, max atom move = 1 1.79021e-12 Iterations, force evaluations = 914 1828 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.771 | 17.771 | 17.771 | 0.0 | 91.58 Neigh | 0.44632 | 0.44632 | 0.44632 | 0.0 | 2.30 Comm | 0.3687 | 0.3687 | 0.3687 | 0.0 | 1.90 Output | 0.00035024 | 0.00035024 | 0.00035024 | 0.0 | 0.00 Modify | 0.018233 | 0.018233 | 0.018233 | 0.0 | 0.09 Other | | 0.8006 | | | 4.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5890 ave 5890 max 5890 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35830 ave 35830 max 35830 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35830 Ave neighs/atom = 308.879 Neighbor list builds = 80 Dangerous builds = 45 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1333660 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1333660 -344.16164 -344.16164 254.11877 -351.04375 27.215866 1086.1842 -344.16164 0 1333700 -344.16785 -344.16785 -158.9432 -199.99065 -231.85892 -44.980021 -344.16785 0 1333800 -344.16825 -344.16825 -2.7946676 5.0369163 -19.713607 6.292688 -344.16825 0 1333900 -344.16826 -344.16826 -0.3089821 0.14951438 0.50076388 -1.5772245 -344.16826 0 1334000 -344.16826 -344.16826 0.20185664 -0.15335575 -0.1352059 0.89413159 -344.16826 0 1334100 -344.16826 -344.16826 -0.27013292 -0.1514239 -0.1401933 -0.51878158 -344.16826 0 1334200 -344.16826 -344.16826 0.26768213 -0.13655838 0.57874386 0.36086092 -344.16826 0 1334300 -344.16826 -344.16826 0.17014068 0.14759924 0.21284896 0.14997383 -344.16826 0 1334400 -344.16826 -344.16826 -0.00029502061 -0.0044753692 -0.0039944697 0.007584777 -344.16826 0 1334489 -344.16826 -344.16826 2.7075359e-06 -3.4809917e-05 -4.7315356e-05 9.024788e-05 -344.16826 0 Loop time of 17.9137 on 1 procs for 829 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -344.161638578 -344.168259986 -344.168259986 Force two-norm initial, final = 1.45228 1.34308e-07 Force max component initial, final = 1.33356 1.10785e-07 Final line search alpha, max atom move = 1 1.10785e-07 Iterations, force evaluations = 829 1658 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.632 | 15.632 | 15.632 | 0.0 | 87.26 Neigh | 0.8658 | 0.8658 | 0.8658 | 0.0 | 4.83 Comm | 0.36971 | 0.36971 | 0.36971 | 0.0 | 2.06 Output | 0.00030088 | 0.00030088 | 0.00030088 | 0.0 | 0.00 Modify | 0.022177 | 0.022177 | 0.022177 | 0.0 | 0.12 Other | | 1.024 | | | 5.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5890 ave 5890 max 5890 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35830 ave 35830 max 35830 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35830 Ave neighs/atom = 308.879 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 : 1334489 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1334489 -344.0238 -344.0238 243.50704 -357.84839 33.359948 1055.0096 -344.0238 0 1334500 -344.02861 -344.02861 21.908908 33.222438 20.817895 11.686391 -344.02861 0 1334600 -344.02989 -344.02989 -1.634579 2.3737439 -1.2582576 -6.0192234 -344.02989 0 1334700 -344.0299 -344.0299 -2.3476305 -2.7577169 -2.4995062 -1.7856683 -344.0299 0 1334800 -344.0299 -344.0299 -1.7675662 -1.9469519 -2.0466171 -1.3091295 -344.0299 0 1334900 -344.0299 -344.0299 -0.15951573 -0.12988891 -0.39469874 0.046040467 -344.0299 0 1334959 -344.0299 -344.0299 -0.015752933 -0.0049154273 -0.020897401 -0.021445972 -344.0299 0 Loop time of 10.2743 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 = -344.023797284 -344.02990353 -344.02990353 Force two-norm initial, final = 1.41654 4.71282e-05 Force max component initial, final = 1.29567 2.63345e-05 Final line search alpha, max atom move = 1 2.63345e-05 Iterations, force evaluations = 470 940 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.0486 | 9.0486 | 9.0486 | 0.0 | 88.07 Neigh | 0.59109 | 0.59109 | 0.59109 | 0.0 | 5.75 Comm | 0.17376 | 0.17376 | 0.17376 | 0.0 | 1.69 Output | 0.02063 | 0.02063 | 0.02063 | 0.0 | 0.20 Modify | 0.00097084 | 0.00097084 | 0.00097084 | 0.0 | 0.01 Other | | 0.4393 | | | 4.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5889 ave 5889 max 5889 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35818 ave 35818 max 35818 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35818 Ave neighs/atom = 308.776 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 : 1334959 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1334959 -343.89876 -343.89876 216.85786 -343.65583 37.06838 957.16102 -343.89876 0 1335000 -343.90357 -343.90357 44.890621 118.18426 53.171457 -36.683852 -343.90357 0 1335100 -343.90379 -343.90379 -12.875067 0.28646886 -16.123569 -22.788099 -343.90379 0 1335200 -343.9038 -343.9038 1.2810533 1.0327107 3.4403274 -0.62987833 -343.9038 0 1335300 -343.9038 -343.9038 1.4303466 3.4209904 1.3547904 -0.48474116 -343.9038 0 1335400 -343.9038 -343.9038 0.030053729 0.054562725 0.14970657 -0.11410811 -343.9038 0 1335500 -343.9038 -343.9038 -0.07768023 0.040608525 -0.037380805 -0.23626841 -343.9038 0 1335600 -343.9038 -343.9038 -0.078722293 -0.081162668 -0.13587145 -0.019132757 -343.9038 0 1335700 -343.9038 -343.9038 -0.042503892 0.071027706 -0.032137887 -0.1664015 -343.9038 0 1335800 -343.9038 -343.9038 0.00022500596 0.00081233668 -0.00024978854 0.00011246975 -343.9038 0 1335900 -343.9038 -343.9038 2.2677662e-07 3.1178374e-07 1.3278277e-06 -9.5928162e-07 -343.9038 0 1336000 -343.9038 -343.9038 -1.9593505e-07 -8.3014048e-08 -2.5639798e-07 -2.4839311e-07 -343.9038 0 1336076 -343.9038 -343.9038 9.65882e-09 1.7860686e-08 -2.527932e-09 1.3643706e-08 -343.9038 0 Loop time of 23.7019 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 = -343.89875653 -343.903798047 -343.903798047 Force two-norm initial, final = 1.29349 4.74565e-11 Force max component initial, final = 1.17584 2.19514e-11 Final line search alpha, max atom move = 1 2.19514e-11 Iterations, force evaluations = 1117 2234 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.288 | 21.288 | 21.288 | 0.0 | 89.82 Neigh | 0.72187 | 0.72187 | 0.72187 | 0.0 | 3.05 Comm | 0.57018 | 0.57018 | 0.57018 | 0.0 | 2.41 Output | 0.00043869 | 0.00043869 | 0.00043869 | 0.0 | 0.00 Modify | 0.002404 | 0.002404 | 0.002404 | 0.0 | 0.01 Other | | 1.119 | | | 4.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5880 ave 5880 max 5880 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35795 ave 35795 max 35795 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35795 Ave neighs/atom = 308.578 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 : 1336076 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1336076 -343.791 -343.791 195.69721 -296.50487 38.503341 845.09317 -343.791 0 1336100 -343.79447 -343.79447 -58.798619 -68.897793 -45.529729 -61.968334 -343.79447 0 1336200 -343.79481 -343.79481 2.5412517 -1.2854626 8.9455848 -0.036367156 -343.79481 0 1336300 -343.79482 -343.79482 1.4551574 1.622476 2.8919377 -0.14894136 -343.79482 0 1336400 -343.79482 -343.79482 -0.53751985 -0.31985215 -0.32190701 -0.9708004 -343.79482 0 1336500 -343.79482 -343.79482 0.076510065 0.34950921 0.065013075 -0.18499209 -343.79482 0 1336600 -343.79482 -343.79482 -0.035670543 0.03070713 -0.11053674 -0.027182016 -343.79482 0 1336700 -343.79482 -343.79482 0.0031514482 0.013904485 -0.00088378508 -0.0035663555 -343.79482 0 1336706 -343.79482 -343.79482 0.0015742952 0.0023223252 -0.015807153 0.018207713 -343.79482 0 Loop time of 13.3439 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 = -343.790998353 -343.794817087 -343.794817087 Force two-norm initial, final = 1.13849 3.37897e-05 Force max component initial, final = 1.03844 2.23717e-05 Final line search alpha, max atom move = 1 2.23717e-05 Iterations, force evaluations = 630 1260 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.935 | 11.935 | 11.935 | 0.0 | 89.44 Neigh | 0.36649 | 0.36649 | 0.36649 | 0.0 | 2.75 Comm | 0.23469 | 0.23469 | 0.23469 | 0.0 | 1.76 Output | 0.00030756 | 0.00030756 | 0.00030756 | 0.0 | 0.00 Modify | 0.017682 | 0.017682 | 0.017682 | 0.0 | 0.13 Other | | 0.79 | | | 5.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5879 ave 5879 max 5879 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35786 ave 35786 max 35786 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35786 Ave neighs/atom = 308.5 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 : 1336706 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1336706 -343.70355 -343.70355 151.15038 -247.62 20.271155 680.79998 -343.70355 0 1336800 -343.70602 -343.70602 -13.130247 1.45967 -11.656061 -29.194351 -343.70602 0 1336900 -343.70608 -343.70608 0.91036801 1.5428845 2.4905154 -1.3022959 -343.70608 0 1337000 -343.70608 -343.70608 -2.0846013 -3.47733 -3.7378604 0.96138638 -343.70608 0 1337100 -343.70608 -343.70608 -0.13246097 0.31295515 -0.61979018 -0.090547889 -343.70608 0 1337200 -343.70608 -343.70608 0.010609862 -0.076956762 0.070776494 0.038009853 -343.70608 0 1337300 -343.70608 -343.70608 0.0020203125 -0.023793861 -0.0056595653 0.035514364 -343.70608 0 1337400 -343.70608 -343.70608 -0.0039040105 0.0020825177 -0.0071661146 -0.0066284345 -343.70608 0 1337500 -343.70608 -343.70608 -2.1466505e-07 1.9016615e-07 -5.1578486e-07 -3.1837644e-07 -343.70608 0 1337532 -343.70608 -343.70608 1.1348995e-05 1.0935638e-05 1.1558748e-05 1.15526e-05 -343.70608 0 Loop time of 17.7719 on 1 procs for 826 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.703554628 -343.706079197 -343.706079197 Force two-norm initial, final = 0.920712 2.44583e-08 Force max component initial, final = 0.836766 1.42089e-08 Final line search alpha, max atom move = 1 1.42089e-08 Iterations, force evaluations = 826 1652 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.63 | 15.63 | 15.63 | 0.0 | 87.95 Neigh | 0.81814 | 0.81814 | 0.81814 | 0.0 | 4.60 Comm | 0.38178 | 0.38178 | 0.38178 | 0.0 | 2.15 Output | 0.020666 | 0.020666 | 0.020666 | 0.0 | 0.12 Modify | 0.001725 | 0.001725 | 0.001725 | 0.0 | 0.01 Other | | 0.9199 | | | 5.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5886 ave 5886 max 5886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35758 ave 35758 max 35758 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35758 Ave neighs/atom = 308.259 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 : 1337532 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1337532 -343.63849 -343.63849 112.52336 -196.64418 21.632739 512.58151 -343.63849 0 1337600 -343.63988 -343.63988 5.5189358 12.481587 -12.856054 16.931275 -343.63988 0 1337700 -343.63989 -343.63989 -2.3706266 -4.0133603 -2.1759661 -0.92255354 -343.63989 0 1337800 -343.63989 -343.63989 -1.101942 -1.6969624 -1.3831083 -0.22575541 -343.63989 0 1337900 -343.63989 -343.63989 -0.025871263 -0.74707826 0.41535452 0.25410995 -343.63989 0 1338000 -343.63989 -343.63989 0.19551768 0.091877679 0.11695538 0.37771998 -343.63989 0 1338100 -343.63989 -343.63989 0.069716775 0.062260364 0.085503426 0.061386536 -343.63989 0 1338200 -343.63989 -343.63989 -0.057046555 0.02096124 -0.028008879 -0.16409203 -343.63989 0 1338300 -343.63989 -343.63989 -0.0026859143 -0.0047603962 0.0023479525 -0.0056452993 -343.63989 0 1338360 -343.63989 -343.63989 -0.00038227538 0.0011244391 0.0028779308 -0.005149196 -343.63989 0 Loop time of 17.3341 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 = -343.638487643 -343.639894647 -343.639894647 Force two-norm initial, final = 0.697433 7.40433e-06 Force max component initial, final = 0.630137 6.32981e-06 Final line search alpha, max atom move = 1 6.32981e-06 Iterations, force evaluations = 828 1656 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.898 | 15.898 | 15.898 | 0.0 | 91.71 Neigh | 0.44271 | 0.44271 | 0.44271 | 0.0 | 2.55 Comm | 0.2424 | 0.2424 | 0.2424 | 0.0 | 1.40 Output | 0.0002892 | 0.0002892 | 0.0002892 | 0.0 | 0.00 Modify | 0.001725 | 0.001725 | 0.001725 | 0.0 | 0.01 Other | | 0.7493 | | | 4.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5886 ave 5886 max 5886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35746 ave 35746 max 35746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35746 Ave neighs/atom = 308.155 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 : 1338360 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1338360 -343.59672 -343.59672 80.712088 -118.41029 18.130355 342.4162 -343.59672 0 1338400 -343.59731 -343.59731 4.4432602 2.5488242 3.8337737 6.9471827 -343.59731 0 1338500 -343.59734 -343.59734 -2.0932768 -3.1011435 -1.5205723 -1.6581144 -343.59734 0 1338600 -343.59734 -343.59734 -0.040595579 -0.43676014 0.048101244 0.26687216 -343.59734 0 1338700 -343.59734 -343.59734 -0.039029817 0.038281485 0.039046485 -0.19441742 -343.59734 0 1338800 -343.59734 -343.59734 0.011765897 0.030799471 -0.011817102 0.016315321 -343.59734 0 1338900 -343.59734 -343.59734 0.0039374585 0.0037876227 0.012172605 -0.0041478518 -343.59734 0 1339000 -343.59734 -343.59734 0.0081983546 -0.0046991961 0.0086356789 0.020658581 -343.59734 0 1339100 -343.59734 -343.59734 0.0032437783 0.0032579233 0.0060026342 0.00047077742 -343.59734 0 1339200 -343.59734 -343.59734 -0.0021533541 -0.0026771099 -0.0012980015 -0.0024849508 -343.59734 0 1339300 -343.59734 -343.59734 0.00047463539 0.0011682519 -0.0011017741 0.0013574284 -343.59734 0 1339400 -343.59734 -343.59734 8.3699531e-05 -0.00026814234 0.0008742231 -0.00035498217 -343.59734 0 1339500 -343.59734 -343.59734 3.7094393e-09 5.1824991e-09 -4.7282138e-09 1.0674033e-08 -343.59734 0 1339600 -343.59734 -343.59734 -4.3618337e-09 -3.027525e-10 -6.9003942e-09 -5.8823543e-09 -343.59734 0 1339632 -343.59734 -343.59734 -2.0610511e-09 -3.6299127e-09 -2.5115458e-09 -4.1694905e-11 -343.59734 0 Loop time of 26.6424 on 1 procs for 1272 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.596724641 -343.597336312 -343.597336312 Force two-norm initial, final = 0.460073 9.47916e-12 Force max component initial, final = 0.421009 4.46378e-12 Final line search alpha, max atom move = 1 4.46378e-12 Iterations, force evaluations = 1272 2544 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.187 | 24.187 | 24.187 | 0.0 | 90.78 Neigh | 0.39286 | 0.39286 | 0.39286 | 0.0 | 1.47 Comm | 0.33574 | 0.33574 | 0.33574 | 0.0 | 1.26 Output | 0.00051808 | 0.00051808 | 0.00051808 | 0.0 | 0.00 Modify | 0.0027328 | 0.0027328 | 0.0027328 | 0.0 | 0.01 Other | | 1.724 | | | 6.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5886 ave 5886 max 5886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35746 ave 35746 max 35746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35746 Ave neighs/atom = 308.155 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 : 1339632 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1339632 -343.57915 -343.57915 27.965704 -50.785151 7.1181511 127.56411 -343.57915 0 1339700 -343.57927 -343.57927 -3.6156373 -11.72635 -3.5058042 4.385242 -343.57927 0 1339800 -343.57927 -343.57927 -0.039574062 0.4213573 -0.78975283 0.24967335 -343.57927 0 1339900 -343.57927 -343.57927 1.4224881 1.7197073 0.26504116 2.2827158 -343.57927 0 1340000 -343.57927 -343.57927 -0.017230702 -0.088105494 -0.053370724 0.089784113 -343.57927 0 1340100 -343.57927 -343.57927 0.0090752616 0.054700671 0.034056064 -0.06153095 -343.57927 0 1340200 -343.57927 -343.57927 0.023278999 0.049326746 0.039883214 -0.019372963 -343.57927 0 1340300 -343.57927 -343.57927 -0.0015021925 -0.0069992557 -0.0070024249 0.0094951032 -343.57927 0 1340400 -343.57927 -343.57927 0.0038286044 0.0028622114 0.0033205537 0.005303048 -343.57927 0 1340500 -343.57927 -343.57927 4.3756659e-07 1.0650821e-05 -9.8007863e-06 4.6266467e-07 -343.57927 0 1340527 -343.57927 -343.57927 1.0017633e-07 1.6835939e-07 -6.4589572e-07 7.7806533e-07 -343.57927 0 Loop time of 18.7724 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 = -343.579152073 -343.579270054 -343.579270054 Force two-norm initial, final = 0.176407 1.27764e-09 Force max component initial, final = 0.156859 9.5674e-10 Final line search alpha, max atom move = 1 9.5674e-10 Iterations, force evaluations = 895 1790 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.28 | 17.28 | 17.28 | 0.0 | 92.05 Neigh | 0.26877 | 0.26877 | 0.26877 | 0.0 | 1.43 Comm | 0.33575 | 0.33575 | 0.33575 | 0.0 | 1.79 Output | 0.00033808 | 0.00033808 | 0.00033808 | 0.0 | 0.00 Modify | 0.0019016 | 0.0019016 | 0.0019016 | 0.0 | 0.01 Other | | 0.8861 | | | 4.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5886 ave 5886 max 5886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35742 ave 35742 max 35742 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35742 Ave neighs/atom = 308.121 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 : 1340527 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1340527 -343.58582 -343.58582 -11.642517 24.035307 -8.216009 -50.746848 -343.58582 0 1340600 -343.58585 -343.58585 1.1683657 0.62834612 1.5322474 1.3445037 -343.58585 0 1340700 -343.58585 -343.58585 -0.66442507 -0.98189124 -0.99134475 -0.020039237 -343.58585 0 1340800 -343.58585 -343.58585 -0.22280049 -0.17969375 0.1226641 -0.61137183 -343.58585 0 1340900 -343.58585 -343.58585 0.17049218 0.34843396 -0.085737522 0.2487801 -343.58585 0 1341000 -343.58585 -343.58585 0.027821828 0.097775061 0.036565683 -0.050875261 -343.58585 0 1341100 -343.58585 -343.58585 -0.10433293 -0.093605423 -0.10418255 -0.11521082 -343.58585 0 1341200 -343.58585 -343.58585 -0.0089579849 -0.012409815 -0.020089068 0.0056249282 -343.58585 0 1341300 -343.58585 -343.58585 -0.0014961074 -0.0027096248 0.0038940242 -0.0056727216 -343.58585 0 1341400 -343.58585 -343.58585 -0.00094770648 -0.0013850834 0.00043368665 -0.0018917227 -343.58585 0 1341500 -343.58585 -343.58585 -0.0034169591 -0.00044456176 -0.0034706487 -0.0063356669 -343.58585 0 1341544 -343.58585 -343.58585 -3.6460692e-05 -2.4725758e-05 -0.00022257142 0.0001379151 -343.58585 0 Loop time of 21.0982 on 1 procs for 1017 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.58582178 -343.585851168 -343.585851168 Force two-norm initial, final = 0.0739654 8.89981e-07 Force max component initial, final = 0.0624034 2.73694e-07 Final line search alpha, max atom move = 1 2.73694e-07 Iterations, force evaluations = 1017 2034 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.113 | 19.113 | 19.113 | 0.0 | 90.59 Neigh | 0.26815 | 0.26815 | 0.26815 | 0.0 | 1.27 Comm | 0.51823 | 0.51823 | 0.51823 | 0.0 | 2.46 Output | 0.00036883 | 0.00036883 | 0.00036883 | 0.0 | 0.00 Modify | 0.00211 | 0.00211 | 0.00211 | 0.0 | 0.01 Other | | 1.197 | | | 5.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5886 ave 5886 max 5886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35738 ave 35738 max 35738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35738 Ave neighs/atom = 308.086 Neighbor list builds = 42 Dangerous builds = 23 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1341544 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1341544 -343.6168 -343.6168 -65.831926 77.56941 -21.006839 -254.05835 -343.6168 0 1341600 -343.61713 -343.61713 -7.3870612 5.2420608 -1.6476439 -25.755601 -343.61713 0 1341700 -343.61714 -343.61714 -1.217404 -1.9698372 2.0595659 -3.7419406 -343.61714 0 1341800 -343.61714 -343.61714 -2.8012136 -2.1546333 -1.6639038 -4.5851038 -343.61714 0 1341900 -343.61714 -343.61714 0.41778476 1.0006038 -0.06913878 0.3218893 -343.61714 0 1342000 -343.61714 -343.61714 -0.1605173 -0.13612831 -0.25162751 -0.093796071 -343.61714 0 1342100 -343.61714 -343.61714 0.038338098 0.030759983 0.040909092 0.04334522 -343.61714 0 1342200 -343.61714 -343.61714 -0.01209734 0.020032593 0.018164233 -0.074488848 -343.61714 0 1342300 -343.61714 -343.61714 -0.00016771196 -0.0011911914 0.0015602066 -0.00087215109 -343.61714 0 1342338 -343.61714 -343.61714 -6.1946146e-05 -7.7199723e-05 -4.3990345e-05 -6.4648371e-05 -343.61714 0 Loop time of 16.8056 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 = -343.616804446 -343.617140867 -343.617140867 Force two-norm initial, final = 0.337756 1.76363e-07 Force max component initial, final = 0.31241 9.49193e-08 Final line search alpha, max atom move = 1 9.49193e-08 Iterations, force evaluations = 794 1588 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.266 | 15.266 | 15.266 | 0.0 | 90.84 Neigh | 0.40981 | 0.40981 | 0.40981 | 0.0 | 2.44 Comm | 0.29831 | 0.29831 | 0.29831 | 0.0 | 1.78 Output | 0.00028515 | 0.00028515 | 0.00028515 | 0.0 | 0.00 Modify | 0.0016615 | 0.0016615 | 0.0016615 | 0.0 | 0.01 Other | | 0.8298 | | | 4.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5886 ave 5886 max 5886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35726 ave 35726 max 35726 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35726 Ave neighs/atom = 307.983 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 : 1342338 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1342338 -343.6715 -343.6715 -96.496056 149.46704 -20.135838 -418.81937 -343.6715 0 1342400 -343.67244 -343.67244 -8.3955517 35.340703 -26.436624 -34.090734 -343.67244 0 1342500 -343.67247 -343.67247 -0.59601628 -0.055243415 -0.78552444 -0.94728099 -343.67247 0 1342600 -343.67247 -343.67247 -2.1955415 -2.3037363 -3.3190215 -0.96386664 -343.67247 0 1342700 -343.67247 -343.67247 0.40928944 0.23119044 0.55542807 0.44124983 -343.67247 0 1342800 -343.67247 -343.67247 -0.037414205 -0.085392557 -0.024154466 -0.0026955906 -343.67247 0 1342900 -343.67247 -343.67247 -0.0086551991 -0.0049267416 -0.0053487471 -0.015690108 -343.67247 0 1343000 -343.67247 -343.67247 -0.001524065 -0.00080582892 -0.0065926634 0.0028262974 -343.67247 0 1343100 -343.67247 -343.67247 7.0112294e-07 -2.6474377e-05 -2.5833013e-05 5.4410759e-05 -343.67247 0 1343200 -343.67247 -343.67247 4.1443901e-09 -1.2786103e-08 6.071337e-09 1.9147936e-08 -343.67247 0 1343297 -343.67247 -343.67247 -1.2517015e-09 1.6038371e-10 -4.550435e-09 6.3494669e-10 -343.67247 0 Loop time of 20.1978 on 1 procs for 959 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.671502168 -343.672474609 -343.672474609 Force two-norm initial, final = 0.565059 6.89866e-12 Force max component initial, final = 0.51497 5.59459e-12 Final line search alpha, max atom move = 1 5.59459e-12 Iterations, force evaluations = 959 1918 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.384 | 18.384 | 18.384 | 0.0 | 91.02 Neigh | 0.40229 | 0.40229 | 0.40229 | 0.0 | 1.99 Comm | 0.3771 | 0.3771 | 0.3771 | 0.0 | 1.87 Output | 0.016691 | 0.016691 | 0.016691 | 0.0 | 0.08 Modify | 0.0021069 | 0.0021069 | 0.0021069 | 0.0 | 0.01 Other | | 1.016 | | | 5.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5878 ave 5878 max 5878 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35754 ave 35754 max 35754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35754 Ave neighs/atom = 308.224 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 : 1343297 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1343297 -343.7488 -343.7488 -124.04977 222.34365 -15.071073 -579.42189 -343.7488 0 1343300 -343.74924 -343.74924 -155.41169 -623.72043 325.41896 -167.93361 -343.74924 0 1343400 -343.75068 -343.75068 -5.219356 -17.437992 20.527118 -18.747194 -343.75068 0 1343500 -343.7507 -343.7507 1.7045826 2.3240733 0.88503562 1.9046391 -343.7507 0 1343600 -343.7507 -343.7507 -0.51976339 -1.8236503 -2.1826582 2.4470183 -343.7507 0 1343700 -343.7507 -343.7507 -0.027586328 0.05640818 0.10869607 -0.24786323 -343.7507 0 1343800 -343.7507 -343.7507 -0.010624639 -0.0047506355 0.035785779 -0.062909059 -343.7507 0 1343900 -343.7507 -343.7507 -0.021277124 -0.016585309 -0.022304378 -0.024941684 -343.7507 0 1344000 -343.7507 -343.7507 0.040815622 0.050138421 0.01705869 0.055249756 -343.7507 0 1344100 -343.7507 -343.7507 8.7221351e-05 0.00011596124 0.00012093013 2.4772675e-05 -343.7507 0 1344200 -343.7507 -343.7507 3.8424424e-09 -1.6329523e-09 7.9515453e-08 -6.6355173e-08 -343.7507 0 1344242 -343.7507 -343.7507 -2.5686667e-08 -2.0359533e-09 -5.4253599e-08 -2.0770447e-08 -343.7507 0 Loop time of 19.9612 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 = -343.74880114 -343.750698169 -343.750698169 Force two-norm initial, final = 0.787858 7.60195e-11 Force max component initial, final = 0.71235 6.66918e-11 Final line search alpha, max atom move = 1 6.66918e-11 Iterations, force evaluations = 945 1890 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.243 | 18.243 | 18.243 | 0.0 | 91.39 Neigh | 0.51657 | 0.51657 | 0.51657 | 0.0 | 2.59 Comm | 0.39777 | 0.39777 | 0.39777 | 0.0 | 1.99 Output | 0.020764 | 0.020764 | 0.020764 | 0.0 | 0.10 Modify | 0.042767 | 0.042767 | 0.042767 | 0.0 | 0.21 Other | | 0.7399 | | | 3.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5879 ave 5879 max 5879 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35756 ave 35756 max 35756 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35756 Ave neighs/atom = 308.241 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 : 1344242 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1344242 -343.84726 -343.84726 -163.15338 267.21971 -27.193131 -729.48672 -343.84726 0 1344300 -343.8502 -343.8502 4.6110524 -83.249086 57.126345 39.955899 -343.8502 0 1344400 -343.8503 -343.8503 -6.7239442 -9.3220736 -4.4038546 -6.4459044 -343.8503 0 1344500 -343.85031 -343.85031 -5.540045 -2.638895 -7.7454258 -6.2358142 -343.85031 0 1344600 -343.85031 -343.85031 0.042127846 0.061906488 0.098334029 -0.033856978 -343.85031 0 1344700 -343.85031 -343.85031 0.035253139 0.022263017 0.073787294 0.0097091065 -343.85031 0 1344800 -343.85031 -343.85031 -0.0039247545 -0.00051040837 -0.0058895305 -0.0053743248 -343.85031 0 1344900 -343.85031 -343.85031 5.4197634e-05 -1.6757603e-05 8.3801423e-05 9.5549081e-05 -343.85031 0 1345000 -343.85031 -343.85031 -1.5166349e-07 -2.0309223e-07 -1.5413082e-07 -9.7767407e-08 -343.85031 0 1345063 -343.85031 -343.85031 -1.8347039e-08 1.2618379e-09 -3.7577717e-08 -1.8725239e-08 -343.85031 0 Loop time of 17.6512 on 1 procs for 821 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.847259047 -343.850308552 -343.850308552 Force two-norm initial, final = 0.986913 5.24284e-11 Force max component initial, final = 0.896686 4.61836e-11 Final line search alpha, max atom move = 1 4.61836e-11 Iterations, force evaluations = 821 1642 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.427 | 15.427 | 15.427 | 0.0 | 87.40 Neigh | 0.77836 | 0.77836 | 0.77836 | 0.0 | 4.41 Comm | 0.40869 | 0.40869 | 0.40869 | 0.0 | 2.32 Output | 0.000283 | 0.000283 | 0.000283 | 0.0 | 0.00 Modify | 0.0017931 | 0.0017931 | 0.0017931 | 0.0 | 0.01 Other | | 1.035 | | | 5.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5872 ave 5872 max 5872 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35764 ave 35764 max 35764 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35764 Ave neighs/atom = 308.31 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 : 1345063 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1345063 -343.96435 -343.96435 -194.58629 311.09371 -37.590255 -857.26232 -343.96435 0 1345100 -343.96834 -343.96834 -45.969576 -90.646161 -35.750389 -11.512176 -343.96834 0 1345200 -343.96863 -343.96863 -1.0361582 7.8822944 2.2812401 -13.272009 -343.96863 0 1345300 -343.96863 -343.96863 0.44777936 1.5251925 -0.94729555 0.76544116 -343.96863 0 1345400 -343.96863 -343.96863 -0.18331711 1.0078786 -0.77364469 -0.78418524 -343.96863 0 1345500 -343.96863 -343.96863 0.020939211 -0.12438931 0.046278537 0.14092841 -343.96863 0 1345567 -343.96863 -343.96863 -0.0011563425 0.01382767 -0.0082015026 -0.0090951948 -343.96863 0 Loop time of 11.0431 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 = -343.964352237 -343.968633436 -343.968633436 Force two-norm initial, final = 1.15875 2.58198e-05 Force max component initial, final = 1.05352 1.69858e-05 Final line search alpha, max atom move = 1 1.69858e-05 Iterations, force evaluations = 504 1008 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.6393 | 9.6393 | 9.6393 | 0.0 | 87.29 Neigh | 0.64148 | 0.64148 | 0.64148 | 0.0 | 5.81 Comm | 0.21776 | 0.21776 | 0.21776 | 0.0 | 1.97 Output | 0.0206 | 0.0206 | 0.0206 | 0.0 | 0.19 Modify | 0.021442 | 0.021442 | 0.021442 | 0.0 | 0.19 Other | | 0.5025 | | | 4.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5881 ave 5881 max 5881 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35767 ave 35767 max 35767 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35767 Ave neighs/atom = 308.336 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 : 1345567 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1345567 -344.09641 -344.09641 -225.25015 315.08693 -36.645171 -954.19221 -344.09641 0 1345600 -344.1014 -344.1014 0.34886929 -47.683051 -7.0133768 55.743035 -344.1014 0 1345700 -344.10178 -344.10178 7.3922766 23.772909 3.6601199 -5.2561989 -344.10178 0 1345800 -344.1018 -344.1018 -0.56869421 -3.0786238 -0.61281296 1.9853541 -344.1018 0 1345900 -344.1018 -344.1018 -0.5316096 4.6743225 -2.5068558 -3.7622955 -344.1018 0 1346000 -344.1018 -344.1018 -0.25886266 -0.33958643 -0.24681986 -0.19018168 -344.1018 0 1346100 -344.1018 -344.1018 -0.085830261 -0.15670945 -0.19323 0.092448676 -344.1018 0 1346200 -344.1018 -344.1018 0.031514558 0.01538092 0.072310641 0.0068521141 -344.1018 0 1346300 -344.1018 -344.1018 0.0049332219 0.005787258 0.011842571 -0.0028301629 -344.1018 0 1346400 -344.1018 -344.1018 0.00027585712 5.4220575e-05 0.00046756894 0.00030578184 -344.1018 0 1346410 -344.1018 -344.1018 2.603274e-05 9.6186096e-05 -2.8344318e-05 1.0256441e-05 -344.1018 0 Loop time of 18.0612 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 = -344.096405876 -344.10180164 -344.10180164 Force two-norm initial, final = 1.27743 1.34928e-07 Force max component initial, final = 1.17234 1.18117e-07 Final line search alpha, max atom move = 1 1.18117e-07 Iterations, force evaluations = 843 1686 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.951 | 15.951 | 15.951 | 0.0 | 88.32 Neigh | 0.86302 | 0.86302 | 0.86302 | 0.0 | 4.78 Comm | 0.41957 | 0.41957 | 0.41957 | 0.0 | 2.32 Output | 0.00033116 | 0.00033116 | 0.00033116 | 0.0 | 0.00 Modify | 0.022101 | 0.022101 | 0.022101 | 0.0 | 0.12 Other | | 0.805 | | | 4.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5881 ave 5881 max 5881 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35775 ave 35775 max 35775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35775 Ave neighs/atom = 308.405 Neighbor list builds = 130 Dangerous builds = 75 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1346410 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1346410 -344.23815 -344.23815 -225.06965 337.44632 -26.488454 -986.1668 -344.23815 0 1346500 -344.2441 -344.2441 21.288847 75.379327 -14.670544 3.1577573 -344.2441 0 1346600 -344.24419 -344.24419 -1.0594432 -6.0634635 -1.5103049 4.3954388 -344.24419 0 1346700 -344.24419 -344.24419 1.4306705 1.2732813 1.0574797 1.9612504 -344.24419 0 1346800 -344.24419 -344.24419 0.74911064 1.0355203 -0.26332717 1.4751388 -344.24419 0 1346900 -344.24419 -344.24419 0.081823652 -0.17543275 0.26575133 0.15515238 -344.24419 0 1347000 -344.24419 -344.24419 0.0079622656 0.0075128769 0.0088137429 0.007560177 -344.24419 0 1347100 -344.24419 -344.24419 0.0012900943 0.0033416271 -0.0015829881 0.002111644 -344.24419 0 1347122 -344.24419 -344.24419 5.5761347e-06 6.201611e-06 6.9291278e-06 3.5976654e-06 -344.24419 0 Loop time of 15.2882 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 = -344.23814961 -344.244189783 -344.244189783 Force two-norm initial, final = 1.32601 5.85996e-08 Force max component initial, final = 1.21127 1.48269e-08 Final line search alpha, max atom move = 1 1.48269e-08 Iterations, force evaluations = 712 1424 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.615 | 13.615 | 13.615 | 0.0 | 89.06 Neigh | 0.62205 | 0.62205 | 0.62205 | 0.0 | 4.07 Comm | 0.26676 | 0.26676 | 0.26676 | 0.0 | 1.74 Output | 0.00026774 | 0.00026774 | 0.00026774 | 0.0 | 0.00 Modify | 0.0015142 | 0.0015142 | 0.0015142 | 0.0 | 0.01 Other | | 0.7821 | | | 5.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5881 ave 5881 max 5881 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35794 ave 35794 max 35794 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35794 Ave neighs/atom = 308.569 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 : 1347122 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1347122 -344.38228 -344.38228 -232.28402 306.70976 -14.250294 -989.31154 -344.38228 0 1347200 -344.38829 -344.38829 0.098433933 -13.168466 37.579719 -24.115951 -344.38829 0 1347300 -344.38846 -344.38846 2.2300987 0.6861569 5.5577621 0.44637709 -344.38846 0 1347400 -344.38846 -344.38846 -1.6836308 -3.0437258 -1.2561831 -0.75098345 -344.38846 0 1347500 -344.38846 -344.38846 0.01639812 0.035303103 0.35819692 -0.34430566 -344.38846 0 1347600 -344.38846 -344.38846 -0.082902287 -0.070712678 -0.095298929 -0.082695252 -344.38846 0 1347700 -344.38846 -344.38846 -0.002440319 -0.0033528898 -0.0027841124 -0.0011839547 -344.38846 0 1347800 -344.38846 -344.38846 -0.00035962456 -0.00070119382 0.00016079653 -0.00053847639 -344.38846 0 1347900 -344.38846 -344.38846 -3.2756407e-09 -2.3360771e-06 2.1361588e-06 1.9009144e-07 -344.38846 0 1347914 -344.38846 -344.38846 7.6390443e-08 6.4742339e-08 8.5186502e-08 7.9242489e-08 -344.38846 0 Loop time of 16.822 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 = -344.382283109 -344.388461606 -344.388461606 Force two-norm initial, final = 1.31836 1.77181e-10 Force max component initial, final = 1.21478 1.0458e-10 Final line search alpha, max atom move = 1 1.0458e-10 Iterations, force evaluations = 792 1584 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.089 | 15.089 | 15.089 | 0.0 | 89.70 Neigh | 0.57034 | 0.57034 | 0.57034 | 0.0 | 3.39 Comm | 0.32776 | 0.32776 | 0.32776 | 0.0 | 1.95 Output | 0.00029778 | 0.00029778 | 0.00029778 | 0.0 | 0.00 Modify | 0.0017045 | 0.0017045 | 0.0017045 | 0.0 | 0.01 Other | | 0.8332 | | | 4.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5873 ave 5873 max 5873 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35814 ave 35814 max 35814 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35814 Ave neighs/atom = 308.741 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 : 1347914 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1347914 -344.51946 -344.51946 -213.60359 270.06332 8.6711499 -919.54524 -344.51946 0 1348000 -344.52488 -344.52488 37.575494 -7.5599933 43.442043 76.844434 -344.52488 0 1348100 -344.52504 -344.52504 -4.9835047 8.1815579 -10.622063 -12.510008 -344.52504 0 1348200 -344.52504 -344.52504 0.26957496 0.12764375 -0.31733492 0.99841606 -344.52504 0 1348300 -344.52505 -344.52505 0.99540823 0.86921105 -0.088973072 2.2059867 -344.52505 0 1348400 -344.52505 -344.52505 -0.019823742 -0.049216213 -0.017380644 0.0071256319 -344.52505 0 1348500 -344.52505 -344.52505 -0.0070283589 -0.0082923909 -0.0074693553 -0.0053233306 -344.52505 0 1348600 -344.52505 -344.52505 -0.00085546708 -0.00088072589 -0.00074314022 -0.00094253513 -344.52505 0 1348617 -344.52505 -344.52505 -5.6761462e-05 0.0001075346 -7.9279274e-05 -0.00019853971 -344.52505 0 Loop time of 15.401 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 = -344.519455027 -344.525045473 -344.525045473 Force two-norm initial, final = 1.22124 6.0399e-07 Force max component initial, final = 1.12879 2.43759e-07 Final line search alpha, max atom move = 1 2.43759e-07 Iterations, force evaluations = 703 1406 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.243 | 13.243 | 13.243 | 0.0 | 85.99 Neigh | 1.0034 | 1.0034 | 1.0034 | 0.0 | 6.51 Comm | 0.27031 | 0.27031 | 0.27031 | 0.0 | 1.76 Output | 0.00027704 | 0.00027704 | 0.00027704 | 0.0 | 0.00 Modify | 0.001478 | 0.001478 | 0.001478 | 0.0 | 0.01 Other | | 0.8829 | | | 5.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5881 ave 5881 max 5881 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35858 ave 35858 max 35858 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35858 Ave neighs/atom = 309.121 Neighbor list builds = 146 Dangerous builds = 85 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1348617 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1348617 -344.63928 -344.63928 -183.79309 196.95499 40.562733 -788.897 -344.63928 0 1348700 -344.64337 -344.64337 0.0087379161 3.0051957 -7.8773253 4.8983433 -344.64337 0 1348800 -344.64343 -344.64343 -1.2543229 -2.6767431 -1.1603066 0.074080898 -344.64343 0 1348900 -344.64343 -344.64343 -1.2486875 -1.3532507 -1.3039908 -1.088821 -344.64343 0 1349000 -344.64343 -344.64343 0.74058594 0.94457074 -1.5814513 2.8586384 -344.64343 0 1349100 -344.64343 -344.64343 0.010959398 0.017773037 -0.0034144576 0.018519615 -344.64343 0 1349200 -344.64343 -344.64343 0.00041995915 0.00063206102 -4.1653878e-06 0.00063198183 -344.64343 0 1349300 -344.64343 -344.64343 3.7831667e-06 5.2084577e-06 9.9484348e-07 5.1461988e-06 -344.64343 0 1349400 -344.64343 -344.64343 -3.5772375e-09 2.0796946e-09 -1.0193984e-09 -1.1792009e-08 -344.64343 0 1349423 -344.64343 -344.64343 -3.3240886e-09 1.2569296e-08 1.0146662e-08 -3.2688224e-08 -344.64343 0 Loop time of 17.2873 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 = -344.639282408 -344.643432769 -344.643432769 Force two-norm initial, final = 1.03879 5.12838e-11 Force max component initial, final = 0.968157 4.01221e-11 Final line search alpha, max atom move = 1 4.01221e-11 Iterations, force evaluations = 806 1612 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.528 | 15.528 | 15.528 | 0.0 | 89.82 Neigh | 0.51766 | 0.51766 | 0.51766 | 0.0 | 2.99 Comm | 0.27707 | 0.27707 | 0.27707 | 0.0 | 1.60 Output | 0.00029421 | 0.00029421 | 0.00029421 | 0.0 | 0.00 Modify | 0.022014 | 0.022014 | 0.022014 | 0.0 | 0.13 Other | | 0.9421 | | | 5.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5880 ave 5880 max 5880 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35850 ave 35850 max 35850 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35850 Ave neighs/atom = 309.052 Neighbor list builds = 96 Dangerous builds = 55 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1349423 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1349423 -344.73082 -344.73082 -151.23409 94.606536 69.946689 -618.25548 -344.73082 0 1349500 -344.7332 -344.7332 9.0256691 15.789548 -1.1347488 12.422208 -344.7332 0 1349600 -344.73328 -344.73328 -0.19223227 -1.3880488 0.98713195 -0.17577999 -344.73328 0 1349700 -344.73328 -344.73328 -0.017479892 -0.23147423 -0.35341419 0.53244874 -344.73328 0 1349800 -344.73328 -344.73328 0.28362953 0.091435152 0.32646882 0.43298462 -344.73328 0 1349900 -344.73328 -344.73328 0.3009533 0.22223572 0.46750407 0.21312012 -344.73328 0 1350000 -344.73328 -344.73328 -0.010959685 -0.0065847426 -0.059693603 0.03339929 -344.73328 0 1350100 -344.73328 -344.73328 -0.030315426 -0.033218871 0.0011873478 -0.058914754 -344.73328 0 1350193 -344.73328 -344.73328 0.011134445 -0.035282859 0.030687496 0.037998699 -344.73328 0 Loop time of 16.2517 on 1 procs for 770 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -344.730818614 -344.733282812 -344.733282812 Force two-norm initial, final = 0.802363 8.68768e-05 Force max component initial, final = 0.758578 4.66289e-05 Final line search alpha, max atom move = 1 4.66289e-05 Iterations, force evaluations = 770 1540 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.469 | 14.469 | 14.469 | 0.0 | 89.03 Neigh | 0.44265 | 0.44265 | 0.44265 | 0.0 | 2.72 Comm | 0.28823 | 0.28823 | 0.28823 | 0.0 | 1.77 Output | 0.00025177 | 0.00025177 | 0.00025177 | 0.0 | 0.00 Modify | 0.022123 | 0.022123 | 0.022123 | 0.0 | 0.14 Other | | 1.029 | | | 6.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5879 ave 5879 max 5879 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35870 ave 35870 max 35870 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35870 Ave neighs/atom = 309.224 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 : 1350193 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1350193 -344.78512 -344.78512 -81.60953 -7.0207483 112.4122 -350.22004 -344.78512 0 1350200 -344.78568 -344.78568 31.396056 48.453591 -12.015275 57.749852 -344.78568 0 1350300 -344.78596 -344.78596 -0.13028973 3.5967074 -0.067516896 -3.9200597 -344.78596 0 1350400 -344.78597 -344.78597 -0.53542765 -0.13001781 1.7266071 -3.2028722 -344.78597 0 1350500 -344.78597 -344.78597 0.90500041 0.27595913 0.24992903 2.1891131 -344.78597 0 1350600 -344.78597 -344.78597 -0.94899653 -1.5633809 -3.1452953 1.8616866 -344.78597 0 1350700 -344.78597 -344.78597 1.1025283 1.5847908 1.5899669 0.1328273 -344.78597 0 1350800 -344.78597 -344.78597 -0.02595781 0.02758248 -0.12609972 0.020643807 -344.78597 0 1350900 -344.78597 -344.78597 0.0015012715 0.0013029369 0.0012778019 0.0019230755 -344.78597 0 1351000 -344.78597 -344.78597 -3.0521026e-09 -2.9540957e-09 2.5973423e-09 -8.7995543e-09 -344.78597 0 1351039 -344.78597 -344.78597 1.5879388e-09 -5.5606742e-09 4.0773648e-09 6.2471258e-09 -344.78597 0 Loop time of 17.7544 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 = -344.78511961 -344.785967475 -344.785967475 Force two-norm initial, final = 0.469606 1.78067e-11 Force max component initial, final = 0.429637 7.66433e-12 Final line search alpha, max atom move = 1 7.66433e-12 Iterations, force evaluations = 846 1692 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.117 | 16.117 | 16.117 | 0.0 | 90.78 Neigh | 0.342 | 0.342 | 0.342 | 0.0 | 1.93 Comm | 0.34536 | 0.34536 | 0.34536 | 0.0 | 1.95 Output | 0.00033712 | 0.00033712 | 0.00033712 | 0.0 | 0.00 Modify | 0.001766 | 0.001766 | 0.001766 | 0.0 | 0.01 Other | | 0.9482 | | | 5.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5878 ave 5878 max 5878 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35866 ave 35866 max 35866 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35866 Ave neighs/atom = 309.19 Neighbor list builds = 56 Dangerous builds = 31 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1351039 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1351039 -344.79709 -344.79709 -19.043559 -130.217 146.91833 -73.83201 -344.79709 0 1351100 -344.79717 -344.79717 -1.381341 -6.0374038 0.088506997 1.8048738 -344.79717 0 1351200 -344.79718 -344.79718 0.92808635 2.1615209 0.60171598 0.021022132 -344.79718 0 1351300 -344.79718 -344.79718 0.19426336 0.48427686 0.33479073 -0.2362775 -344.79718 0 1351400 -344.79718 -344.79718 -0.046579385 -0.10771612 -0.15779656 0.12577453 -344.79718 0 1351500 -344.79718 -344.79718 -0.010113189 -0.016293063 0.00076096853 -0.014807471 -344.79718 0 1351545 -344.79718 -344.79718 -0.0012791716 0.00033121796 -0.0090275836 0.0048588508 -344.79718 0 Loop time of 10.5927 on 1 procs for 506 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -344.797086054 -344.797179908 -344.797179908 Force two-norm initial, final = 0.260306 1.29762e-05 Force max component initial, final = 0.180218 1.10724e-05 Final line search alpha, max atom move = 1 1.10724e-05 Iterations, force evaluations = 506 1012 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.6078 | 9.6078 | 9.6078 | 0.0 | 90.70 Neigh | 0.15989 | 0.15989 | 0.15989 | 0.0 | 1.51 Comm | 0.224 | 0.224 | 0.224 | 0.0 | 2.11 Output | 0.00020528 | 0.00020528 | 0.00020528 | 0.0 | 0.00 Modify | 0.021402 | 0.021402 | 0.021402 | 0.0 | 0.20 Other | | 0.5794 | | | 5.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5886 ave 5886 max 5886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35906 ave 35906 max 35906 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35906 Ave neighs/atom = 309.534 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 : 1351545 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1351545 -344.76807 -344.76807 50.931801 -239.19652 181.33095 210.66098 -344.76807 0 1351600 -344.76841 -344.76841 4.3420119 8.6474785 7.013904 -2.6353467 -344.76841 0 1351700 -344.76842 -344.76842 -0.19832456 -1.3611865 0.0096088098 0.756604 -344.76842 0 1351800 -344.76842 -344.76842 0.042941664 -1.7749571 1.7693164 0.1344657 -344.76842 0 1351900 -344.76842 -344.76842 0.0080190786 -0.042969829 -0.1993033 0.26633037 -344.76842 0 1352000 -344.76842 -344.76842 -0.00023376013 0.0024276871 -0.0031240505 -4.9169313e-06 -344.76842 0 1352100 -344.76842 -344.76842 -0.00036219564 -0.0005251582 -0.00054971205 -1.1716653e-05 -344.76842 0 1352200 -344.76842 -344.76842 -5.0444258e-07 -4.866304e-06 -5.175638e-06 8.5286143e-06 -344.76842 0 1352300 -344.76842 -344.76842 2.7471868e-09 1.303532e-07 3.8374597e-07 -5.0585761e-07 -344.76842 0 1352358 -344.76842 -344.76842 -1.6593392e-08 2.6321977e-08 3.7168445e-09 -7.9818996e-08 -344.76842 0 Loop time of 17.1444 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 = -344.768072733 -344.768420805 -344.768420805 Force two-norm initial, final = 0.456443 1.03606e-10 Force max component initial, final = 0.293406 9.79038e-11 Final line search alpha, max atom move = 1 9.79038e-11 Iterations, force evaluations = 813 1626 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.507 | 15.507 | 15.507 | 0.0 | 90.45 Neigh | 0.34405 | 0.34405 | 0.34405 | 0.0 | 2.01 Comm | 0.33973 | 0.33973 | 0.33973 | 0.0 | 1.98 Output | 0.00031519 | 0.00031519 | 0.00031519 | 0.0 | 0.00 Modify | 0.022181 | 0.022181 | 0.022181 | 0.0 | 0.13 Other | | 0.9311 | | | 5.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5886 ave 5886 max 5886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35886 ave 35886 max 35886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35886 Ave neighs/atom = 309.362 Neighbor list builds = 54 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1352358 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1352358 -344.70502 -344.70502 100.61217 -335.06258 203.63939 433.25969 -344.70502 0 1352400 -344.70624 -344.70624 -14.90138 -85.46406 27.915293 12.844627 -344.70624 0 1352500 -344.7063 -344.7063 2.8614031 -0.1061824 4.4208108 4.2695809 -344.7063 0 1352600 -344.7063 -344.7063 0.74678165 0.54412187 1.4593993 0.23682379 -344.7063 0 1352700 -344.7063 -344.7063 -0.057111925 -0.046101635 0.10549795 -0.23073209 -344.7063 0 1352800 -344.7063 -344.7063 -0.047587904 -0.11982152 -0.20152279 0.1785806 -344.7063 0 1352900 -344.7063 -344.7063 0.017342374 0.038141751 0.082358627 -0.068473257 -344.7063 0 1353000 -344.7063 -344.7063 -0.024665755 -0.12009883 -0.069484126 0.11558569 -344.7063 0 1353100 -344.7063 -344.7063 -0.0060995568 -0.010572502 0.046946338 -0.054672506 -344.7063 0 1353200 -344.7063 -344.7063 0.092994542 0.080681893 0.11305861 0.085243121 -344.7063 0 1353300 -344.7063 -344.7063 0.0035987182 0.0056581943 -0.0053154286 0.010453389 -344.7063 0 1353320 -344.7063 -344.7063 0.0080658002 0.017713714 -0.011721275 0.018204961 -344.7063 0 Loop time of 20.4614 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 = -344.705019793 -344.706302565 -344.706302565 Force two-norm initial, final = 0.73411 3.55132e-05 Force max component initial, final = 0.531478 2.23298e-05 Final line search alpha, max atom move = 1 2.23298e-05 Iterations, force evaluations = 962 1924 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.333 | 18.333 | 18.333 | 0.0 | 89.60 Neigh | 0.62258 | 0.62258 | 0.62258 | 0.0 | 3.04 Comm | 0.52244 | 0.52244 | 0.52244 | 0.0 | 2.55 Output | 0.016753 | 0.016753 | 0.016753 | 0.0 | 0.08 Modify | 0.022444 | 0.022444 | 0.022444 | 0.0 | 0.11 Other | | 0.9441 | | | 4.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5895 ave 5895 max 5895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35870 ave 35870 max 35870 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35870 Ave neighs/atom = 309.224 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 : 1353320 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1353320 -344.61791 -344.61791 142.43024 -395.47039 212.37455 610.38656 -344.61791 0 1353400 -344.62023 -344.62023 -8.8034305 2.322519 -28.022997 -0.70981289 -344.62023 0 1353500 -344.62029 -344.62029 -1.420709 -0.021871086 2.0442415 -6.2844975 -344.62029 0 1353600 -344.6203 -344.6203 -0.4046408 1.8177338 -0.69624815 -2.3354081 -344.6203 0 1353700 -344.6203 -344.6203 0.11821917 0.12605795 0.2531457 -0.024546137 -344.6203 0 1353800 -344.6203 -344.6203 -0.019693034 -0.034841682 -0.010132167 -0.014105253 -344.6203 0 1353900 -344.6203 -344.6203 0.00010626879 -0.00021892775 0.00020731372 0.00033042039 -344.6203 0 1354000 -344.6203 -344.6203 0.0001860033 8.5729546e-05 0.00028284754 0.00018943281 -344.6203 0 1354100 -344.6203 -344.6203 9.5268955e-10 -1.3192133e-08 1.9600807e-08 -3.5506053e-09 -344.6203 0 1354200 -344.6203 -344.6203 1.7006451e-08 1.5257808e-08 1.447707e-08 2.1284476e-08 -344.6203 0 1354296 -344.6203 -344.6203 2.0300075e-09 1.883686e-08 -1.2804052e-08 5.7214251e-11 -344.6203 0 Loop time of 21.1623 on 1 procs for 976 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -344.617911784 -344.620296411 -344.620296411 Force two-norm initial, final = 0.955037 2.87646e-11 Force max component initial, final = 0.748837 2.31199e-11 Final line search alpha, max atom move = 1 2.31199e-11 Iterations, force evaluations = 976 1952 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.044 | 19.044 | 19.044 | 0.0 | 89.99 Neigh | 0.81639 | 0.81639 | 0.81639 | 0.0 | 3.86 Comm | 0.38617 | 0.38617 | 0.38617 | 0.0 | 1.82 Output | 0.00036645 | 0.00036645 | 0.00036645 | 0.0 | 0.00 Modify | 0.022467 | 0.022467 | 0.022467 | 0.0 | 0.11 Other | | 0.8932 | | | 4.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5886 ave 5886 max 5886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35874 ave 35874 max 35874 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35874 Ave neighs/atom = 309.259 Neighbor list builds = 154 Dangerous builds = 102 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1354296 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1354296 -344.51815 -344.51815 164.10499 -425.80103 216.39871 701.71728 -344.51815 0 1354300 -344.51982 -344.51982 -712.36963 -1069.3052 -848.98596 -218.81775 -344.51982 0 1354400 -344.52123 -344.52123 -27.129858 -62.898043 -30.248024 11.756493 -344.52123 0 1354500 -344.52125 -344.52125 1.9808296 1.0609549 1.5136209 3.3679131 -344.52125 0 1354600 -344.52125 -344.52125 0.19392742 0.15243384 0.17199484 0.25735357 -344.52125 0 1354700 -344.52125 -344.52125 -0.101185 -0.16234135 -0.059850644 -0.081363018 -344.52125 0 1354800 -344.52125 -344.52125 0.00070946463 0.0094520775 0.0030415265 -0.01036521 -344.52125 0 1354900 -344.52125 -344.52125 0.002949002 0.0036530855 0.00082912688 0.0043647936 -344.52125 0 1355000 -344.52125 -344.52125 4.0269732e-05 0.00025813259 -0.00068178568 0.00054446228 -344.52125 0 1355100 -344.52125 -344.52125 6.4719665e-09 5.3209184e-08 9.3393717e-09 -4.3132656e-08 -344.52125 0 1355138 -344.52125 -344.52125 4.186342e-08 1.185936e-09 6.4218074e-08 6.018625e-08 -344.52125 0 Loop time of 17.7795 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 = -344.518149482 -344.52124997 -344.52124997 Force two-norm initial, final = 1.07196 1.08525e-10 Force max component initial, final = 0.86102 7.87974e-11 Final line search alpha, max atom move = 1 7.87974e-11 Iterations, force evaluations = 842 1684 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.878 | 15.878 | 15.878 | 0.0 | 89.31 Neigh | 0.59544 | 0.59544 | 0.59544 | 0.0 | 3.35 Comm | 0.35963 | 0.35963 | 0.35963 | 0.0 | 2.02 Output | 0.00034738 | 0.00034738 | 0.00034738 | 0.0 | 0.00 Modify | 0.0017991 | 0.0017991 | 0.0017991 | 0.0 | 0.01 Other | | 0.9438 | | | 5.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5886 ave 5886 max 5886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35850 ave 35850 max 35850 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35850 Ave neighs/atom = 309.052 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 : 1355138 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1355138 -344.4156 -344.4156 173.78471 -414.11561 202.63805 732.83171 -344.4156 0 1355200 -344.41881 -344.41881 -26.938899 -27.357682 -13.075379 -40.383635 -344.41881 0 1355300 -344.4189 -344.4189 2.709999 5.2523179 -0.49073627 3.3684153 -344.4189 0 1355400 -344.4189 -344.4189 0.16128422 -0.72929428 0.013603972 1.199543 -344.4189 0 1355500 -344.4189 -344.4189 0.23649624 0.20868443 0.17262704 0.32817724 -344.4189 0 1355600 -344.4189 -344.4189 -0.025773142 -0.010854297 -0.016438212 -0.050026918 -344.4189 0 1355691 -344.4189 -344.4189 -0.012731249 -0.04189571 -0.070007072 0.073709034 -344.4189 0 Loop time of 11.9732 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 = -344.415597531 -344.418903623 -344.418903623 Force two-norm initial, final = 1.09452 0.000144327 Force max component initial, final = 0.899358 9.04478e-05 Final line search alpha, max atom move = 1 9.04478e-05 Iterations, force evaluations = 553 1106 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.493 | 10.493 | 10.493 | 0.0 | 87.64 Neigh | 0.53124 | 0.53124 | 0.53124 | 0.0 | 4.44 Comm | 0.27661 | 0.27661 | 0.27661 | 0.0 | 2.31 Output | 0.00019193 | 0.00019193 | 0.00019193 | 0.0 | 0.00 Modify | 0.0011411 | 0.0011411 | 0.0011411 | 0.0 | 0.01 Other | | 0.6713 | | | 5.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5878 ave 5878 max 5878 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35850 ave 35850 max 35850 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35850 Ave neighs/atom = 309.052 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 : 1355691 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1355691 -344.319 -344.319 161.19874 -390.55292 178.41266 695.73648 -344.319 0 1355700 -344.32126 -344.32126 101.58448 42.567617 -60.372364 322.55819 -344.32126 0 1355800 -344.3219 -344.3219 1.354111 -7.1199395 11.167652 0.014620278 -344.3219 0 1355900 -344.32192 -344.32192 -2.1942979 -1.16291 -2.9017849 -2.5181987 -344.32192 0 1356000 -344.32193 -344.32193 1.7158057 1.1275267 1.575401 2.4444895 -344.32193 0 1356100 -344.32193 -344.32193 -0.1160622 1.1413585 -0.52443322 -0.96511186 -344.32193 0 1356200 -344.32193 -344.32193 0.23069028 -0.035130502 0.60915949 0.11804184 -344.32193 0 1356300 -344.32193 -344.32193 0.021547632 0.098287153 0.0034159083 -0.037060167 -344.32193 0 1356322 -344.32193 -344.32193 8.414437e-05 -0.0069330646 -0.0025294424 0.0097149401 -344.32193 0 Loop time of 13.5639 on 1 procs for 631 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -344.318997999 -344.32192594 -344.32192594 Force two-norm initial, final = 1.03402 1.52923e-05 Force max component initial, final = 0.854005 1.19236e-05 Final line search alpha, max atom move = 1 1.19236e-05 Iterations, force evaluations = 631 1262 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.076 | 12.076 | 12.076 | 0.0 | 89.03 Neigh | 0.5918 | 0.5918 | 0.5918 | 0.0 | 4.36 Comm | 0.27787 | 0.27787 | 0.27787 | 0.0 | 2.05 Output | 0.00026035 | 0.00026035 | 0.00026035 | 0.0 | 0.00 Modify | 0.0013363 | 0.0013363 | 0.0013363 | 0.0 | 0.01 Other | | 0.6162 | | | 4.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5887 ave 5887 max 5887 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35823 ave 35823 max 35823 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35823 Ave neighs/atom = 308.819 Neighbor list builds = 88 Dangerous builds = 52 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1356322 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1356322 -344.23449 -344.23449 151.99078 -332.02757 148.24734 639.75258 -344.23449 0 1356400 -344.23674 -344.23674 6.0911241 2.3041645 21.682926 -5.713718 -344.23674 0 1356500 -344.23681 -344.23681 2.7330664 2.982126 3.1003067 2.1167665 -344.23681 0 1356600 -344.23681 -344.23681 1.6140041 3.213662 2.1942926 -0.56594235 -344.23681 0 1356700 -344.23681 -344.23681 0.39954652 -0.58923653 0.63551876 1.1523573 -344.23681 0 1356800 -344.23681 -344.23681 -0.028163568 0.28964858 0.071302688 -0.44544197 -344.23681 0 1356900 -344.23681 -344.23681 0.42600105 0.4225327 0.4799165 0.37555395 -344.23681 0 1357000 -344.23681 -344.23681 0.12812109 0.17326891 0.17068885 0.040405517 -344.23681 0 1357100 -344.23681 -344.23681 0.021292698 0.030809422 0.017153137 0.015915534 -344.23681 0 1357200 -344.23681 -344.23681 0.0011566571 -0.013276226 0.0043883281 0.012357869 -344.23681 0 1357300 -344.23681 -344.23681 -3.3083797e-08 1.0427114e-07 1.0755607e-07 -3.1107861e-07 -344.23681 0 1357321 -344.23681 -344.23681 -3.6417533e-07 -1.9516652e-06 1.5644085e-06 -7.0526928e-07 -344.23681 0 Loop time of 21.543 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 = -344.234491955 -344.236813763 -344.236813763 Force two-norm initial, final = 0.929838 3.23499e-09 Force max component initial, final = 0.78543 2.39696e-09 Final line search alpha, max atom move = 1 2.39696e-09 Iterations, force evaluations = 999 1998 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.854 | 18.854 | 18.854 | 0.0 | 87.52 Neigh | 0.99114 | 0.99114 | 0.99114 | 0.0 | 4.60 Comm | 0.44846 | 0.44846 | 0.44846 | 0.0 | 2.08 Output | 0.020815 | 0.020815 | 0.020815 | 0.0 | 0.10 Modify | 0.0020638 | 0.0020638 | 0.0020638 | 0.0 | 0.01 Other | | 1.226 | | | 5.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5889 ave 5889 max 5889 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35818 ave 35818 max 35818 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35818 Ave neighs/atom = 308.776 Neighbor list builds = 162 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 : 1357321 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1357321 -344.16649 -344.16649 119.70832 -261.86761 112.83992 508.15264 -344.16649 0 1357400 -344.16798 -344.16798 -5.3546662 -11.788564 -2.1278512 -2.1475839 -344.16798 0 1357500 -344.168 -344.168 -1.9520531 -4.0995506 -0.91257352 -0.84403517 -344.168 0 1357600 -344.168 -344.168 -0.20537056 0.053011407 0.48295214 -1.1520752 -344.168 0 1357700 -344.168 -344.168 0.012655171 -0.0216425 -0.018522324 0.078130337 -344.168 0 1357800 -344.168 -344.168 0.056123136 0.21300742 0.079496165 -0.12413418 -344.168 0 1357900 -344.168 -344.168 -0.00037515631 -0.00018037155 0.0011805567 -0.0021256541 -344.168 0 1357945 -344.168 -344.168 0.003853333 0.0083980226 0.0016259691 0.0015360073 -344.168 0 Loop time of 13.3642 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 = -344.166494373 -344.16800021 -344.16800021 Force two-norm initial, final = 0.737168 1.18977e-05 Force max component initial, final = 0.62397 1.03151e-05 Final line search alpha, max atom move = 1 1.03151e-05 Iterations, force evaluations = 624 1248 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.889 | 11.889 | 11.889 | 0.0 | 88.96 Neigh | 0.5797 | 0.5797 | 0.5797 | 0.0 | 4.34 Comm | 0.30477 | 0.30477 | 0.30477 | 0.0 | 2.28 Output | 0.00024366 | 0.00024366 | 0.00024366 | 0.0 | 0.00 Modify | 0.0013053 | 0.0013053 | 0.0013053 | 0.0 | 0.01 Other | | 0.5897 | | | 4.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5889 ave 5889 max 5889 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35818 ave 35818 max 35818 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35818 Ave neighs/atom = 308.776 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 : 1357945 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1357945 -344.11784 -344.11784 86.038305 -185.1189 78.966819 364.267 -344.11784 0 1358000 -344.11859 -344.11859 -3.0404169 -26.993975 17.001424 0.87129984 -344.11859 0 1358100 -344.11862 -344.11862 0.57588282 0.68469206 1.6728325 -0.62987614 -344.11862 0 1358200 -344.11862 -344.11862 0.67397199 0.6985054 0.73506973 0.58834084 -344.11862 0 1358300 -344.11862 -344.11862 -0.48259242 -0.59329547 -0.72064396 -0.13383783 -344.11862 0 1358400 -344.11862 -344.11862 -0.2703561 -0.49719588 -0.50264392 0.18877149 -344.11862 0 1358500 -344.11862 -344.11862 -0.02691213 -0.014282557 -0.077534279 0.011080446 -344.11862 0 Loop time of 11.8768 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 = -344.117841194 -344.118621309 -344.118621309 Force two-norm initial, final = 0.526695 0.000104373 Force max component initial, final = 0.447356 9.52169e-05 Final line search alpha, max atom move = 1 9.52169e-05 Iterations, force evaluations = 555 1110 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.544 | 10.544 | 10.544 | 0.0 | 88.78 Neigh | 0.44576 | 0.44576 | 0.44576 | 0.0 | 3.75 Comm | 0.21373 | 0.21373 | 0.21373 | 0.0 | 1.80 Output | 0.00019383 | 0.00019383 | 0.00019383 | 0.0 | 0.00 Modify | 0.0011363 | 0.0011363 | 0.0011363 | 0.0 | 0.01 Other | | 0.6716 | | | 5.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5889 ave 5889 max 5889 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35806 ave 35806 max 35806 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35806 Ave neighs/atom = 308.672 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 : 1358500 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1358500 -344.09033 -344.09033 42.567863 -110.8521 42.284491 196.2712 -344.09033 0 1358600 -344.09057 -344.09057 -2.3883603 -1.9977816 -2.6010128 -2.5662866 -344.09057 0 1358700 -344.09057 -344.09057 0.21509834 0.5276171 -0.98000212 1.09768 -344.09057 0 1358800 -344.09057 -344.09057 -0.25391009 -0.97141703 -0.82301637 1.0327031 -344.09057 0 1358900 -344.09057 -344.09057 -0.1782261 -0.71068351 0.22728191 -0.0512767 -344.09057 0 1358968 -344.09057 -344.09057 0.0024301125 -0.009399443 -0.034154336 0.050844116 -344.09057 0 Loop time of 9.93286 on 1 procs for 468 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -344.090326104 -344.090574899 -344.090574899 Force two-norm initial, final = 0.290811 9.29122e-05 Force max component initial, final = 0.241053 6.2443e-05 Final line search alpha, max atom move = 1 6.2443e-05 Iterations, force evaluations = 468 936 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.9977 | 8.9977 | 8.9977 | 0.0 | 90.58 Neigh | 0.18224 | 0.18224 | 0.18224 | 0.0 | 1.83 Comm | 0.18285 | 0.18285 | 0.18285 | 0.0 | 1.84 Output | 0.0001514 | 0.0001514 | 0.0001514 | 0.0 | 0.00 Modify | 0.0010345 | 0.0010345 | 0.0010345 | 0.0 | 0.01 Other | | 0.5689 | | | 5.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5889 ave 5889 max 5889 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35822 ave 35822 max 35822 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35822 Ave neighs/atom = 308.81 Neighbor list builds = 38 Dangerous builds = 20 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1358968 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1358968 -344.08516 -344.08516 7.4096731 -23.680618 10.99731 34.912327 -344.08516 0 1359000 -344.08518 -344.08518 3.6526405 0.0039560386 4.2341115 6.7198538 -344.08518 0 1359100 -344.08519 -344.08519 -0.36789933 -1.3798121 0.31755097 -0.041436813 -344.08519 0 1359200 -344.08519 -344.08519 -1.65607 -0.82301611 -3.2718426 -0.87335133 -344.08519 0 1359300 -344.08519 -344.08519 -0.44460904 -0.60932004 0.19140132 -0.91590841 -344.08519 0 1359400 -344.08519 -344.08519 0.12440453 0.1441749 0.11553653 0.11350215 -344.08519 0 1359500 -344.08519 -344.08519 0.0014400398 -0.012539283 -0.0098108098 0.026670212 -344.08519 0 1359600 -344.08519 -344.08519 7.1940698e-07 3.3867462e-06 3.8467775e-06 -5.0753028e-06 -344.08519 0 1359700 -344.08519 -344.08519 -2.6525424e-06 1.4519725e-05 -1.7168134e-05 -5.3092186e-06 -344.08519 0 1359765 -344.08519 -344.08519 -7.22743e-09 5.3129506e-09 -1.5895882e-08 -1.1099358e-08 -344.08519 0 Loop time of 16.5114 on 1 procs for 797 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -344.085164544 -344.085186888 -344.085186888 Force two-norm initial, final = 0.0576432 2.6446e-11 Force max component initial, final = 0.0428802 1.95238e-11 Final line search alpha, max atom move = 1 1.95238e-11 Iterations, force evaluations = 797 1594 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.032 | 15.032 | 15.032 | 0.0 | 91.04 Neigh | 0.19015 | 0.19015 | 0.19015 | 0.0 | 1.15 Comm | 0.24145 | 0.24145 | 0.24145 | 0.0 | 1.46 Output | 0.00030565 | 0.00030565 | 0.00030565 | 0.0 | 0.00 Modify | 0.0017202 | 0.0017202 | 0.0017202 | 0.0 | 0.01 Other | | 1.045 | | | 6.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5881 ave 5881 max 5881 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35802 ave 35802 max 35802 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35802 Ave neighs/atom = 308.638 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 : 1359765 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1359765 -344.10256 -344.10256 -34.173325 66.70262 -29.954879 -139.26772 -344.10256 0 1359800 -344.10266 -344.10266 1.3366285 -1.407107 7.1965977 -1.7796053 -344.10266 0 1359900 -344.10267 -344.10267 -1.5234566 -0.50709695 -2.8833823 -1.1798907 -344.10267 0 1360000 -344.10267 -344.10267 0.21521276 0.18970372 0.24608059 0.20985396 -344.10267 0 1360100 -344.10267 -344.10267 -0.21223413 -0.2942966 -0.18730593 -0.15509987 -344.10267 0 1360200 -344.10267 -344.10267 0.00021802625 0.0026874866 0.00014748022 -0.002180888 -344.10267 0 1360300 -344.10267 -344.10267 1.1324778e-05 3.1133909e-05 9.9564242e-05 -9.6723817e-05 -344.10267 0 1360400 -344.10267 -344.10267 -3.4268028e-06 -8.0349731e-06 -4.1892213e-06 1.9437861e-06 -344.10267 0 1360468 -344.10267 -344.10267 1.2372259e-08 5.9741451e-08 3.4204793e-08 -5.6829467e-08 -344.10267 0 Loop time of 14.8575 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 = -344.102559623 -344.102668841 -344.102668841 Force two-norm initial, final = 0.198673 1.20164e-10 Force max component initial, final = 0.171054 7.3371e-11 Final line search alpha, max atom move = 1 7.3371e-11 Iterations, force evaluations = 703 1406 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.547 | 13.547 | 13.547 | 0.0 | 91.18 Neigh | 0.27734 | 0.27734 | 0.27734 | 0.0 | 1.87 Comm | 0.22628 | 0.22628 | 0.22628 | 0.0 | 1.52 Output | 0.020688 | 0.020688 | 0.020688 | 0.0 | 0.14 Modify | 0.0014668 | 0.0014668 | 0.0014668 | 0.0 | 0.01 Other | | 0.7844 | | | 5.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5881 ave 5881 max 5881 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35782 ave 35782 max 35782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35782 Ave neighs/atom = 308.466 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 : 1360468 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1360468 -344.14186 -344.14186 -63.243919 151.75409 -60.1264 -281.35945 -344.14186 0 1360500 -344.14231 -344.14231 -11.596236 -38.812082 15.110443 -11.087068 -344.14231 0 1360600 -344.14234 -344.14234 0.0023646901 0.19879974 0.61137477 -0.80308044 -344.14234 0 1360700 -344.14234 -344.14234 -0.41314441 -0.38121487 -0.20849397 -0.64972437 -344.14234 0 1360800 -344.14234 -344.14234 0.32608012 0.76867343 0.93277558 -0.72320864 -344.14234 0 1360900 -344.14234 -344.14234 -0.024657048 -0.03461715 -0.041079054 0.0017250599 -344.14234 0 1360924 -344.14234 -344.14234 -0.020417695 -0.038935939 -0.0074154851 -0.014901662 -344.14234 0 Loop time of 9.63575 on 1 procs for 456 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 = -344.141859985 -344.142342447 -344.142342447 Force two-norm initial, final = 0.411558 5.6959e-05 Force max component initial, final = 0.345562 4.78115e-05 Final line search alpha, max atom move = 0.5 2.39057e-05 Iterations, force evaluations = 456 912 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.8343 | 8.8343 | 8.8343 | 0.0 | 91.68 Neigh | 0.16322 | 0.16322 | 0.16322 | 0.0 | 1.69 Comm | 0.18973 | 0.18973 | 0.18973 | 0.0 | 1.97 Output | 0.00018406 | 0.00018406 | 0.00018406 | 0.0 | 0.00 Modify | 0.00093818 | 0.00093818 | 0.00093818 | 0.0 | 0.01 Other | | 0.4473 | | | 4.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5872 ave 5872 max 5872 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35766 ave 35766 max 35766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35766 Ave neighs/atom = 308.328 Neighbor list builds = 40 Dangerous builds = 24 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1360924 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1360924 -344.20146 -344.20146 -97.190563 226.49706 -92.468075 -425.60068 -344.20146 0 1361000 -344.20253 -344.20253 0.32972672 0.95912935 1.5121216 -1.4820708 -344.20253 0 1361100 -344.20256 -344.20256 0.15469991 1.2268008 0.39883939 -1.1615405 -344.20256 0 1361200 -344.20256 -344.20256 -0.82998029 -1.2567616 -1.2374738 0.0042945518 -344.20256 0 1361300 -344.20256 -344.20256 0.086461593 0.09431427 0.15423265 0.010837857 -344.20256 0 1361400 -344.20256 -344.20256 -0.00035887199 -0.0053403602 -0.0054659404 0.0097296847 -344.20256 0 1361500 -344.20256 -344.20256 0.0091160702 0.01221847 0.004766447 0.010363293 -344.20256 0 1361600 -344.20256 -344.20256 4.084083e-06 0.00061792363 -0.00018322994 -0.00042244144 -344.20256 0 1361700 -344.20256 -344.20256 2.9240815e-08 4.4179878e-07 4.7305971e-08 -4.0138231e-07 -344.20256 0 1361721 -344.20256 -344.20256 -7.6239629e-08 -5.8740382e-07 6.6514535e-07 -3.0646042e-07 -344.20256 0 Loop time of 16.7951 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 = -344.201457022 -344.202558313 -344.202558313 Force two-norm initial, final = 0.620945 1.16492e-09 Force max component initial, final = 0.522702 8.1686e-10 Final line search alpha, max atom move = 1 8.1686e-10 Iterations, force evaluations = 797 1594 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.337 | 15.337 | 15.337 | 0.0 | 91.32 Neigh | 0.39277 | 0.39277 | 0.39277 | 0.0 | 2.34 Comm | 0.18428 | 0.18428 | 0.18428 | 0.0 | 1.10 Output | 0.00028992 | 0.00028992 | 0.00028992 | 0.0 | 0.00 Modify | 0.0016873 | 0.0016873 | 0.0016873 | 0.0 | 0.01 Other | | 0.8793 | | | 5.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5879 ave 5879 max 5879 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35782 ave 35782 max 35782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35782 Ave neighs/atom = 308.466 Neighbor list builds = 62 Dangerous builds = 34 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1361721 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1361721 -344.27883 -344.27883 -125.89737 293.3337 -123.22694 -547.79888 -344.27883 0 1361800 -344.28066 -344.28066 -2.174325 -28.795621 30.106975 -7.8343289 -344.28066 0 1361900 -344.28068 -344.28068 -1.7446556 -4.7453584 -1.3714065 0.88279803 -344.28068 0 1362000 -344.28068 -344.28068 0.22567065 0.24668881 0.10664741 0.32367574 -344.28068 0 1362100 -344.28068 -344.28068 0.38360386 0.97689011 0.22827968 -0.054358212 -344.28068 0 1362200 -344.28068 -344.28068 -0.042503733 0.046349319 0.02553346 -0.19939398 -344.28068 0 1362300 -344.28068 -344.28068 -0.091715769 -0.094793198 -0.11476743 -0.065586674 -344.28068 0 1362400 -344.28068 -344.28068 -0.14538631 -0.21027649 -0.17688989 -0.048992545 -344.28068 0 1362500 -344.28068 -344.28068 -0.0057492065 0.005833966 -0.0094916208 -0.013589965 -344.28068 0 1362600 -344.28068 -344.28068 0.0076536755 0.013163778 0.0059644184 0.0038328305 -344.28068 0 1362700 -344.28068 -344.28068 -0.0017533365 -0.00085931547 -0.007715343 0.003314649 -344.28068 0 1362800 -344.28068 -344.28068 1.6631294e-05 -0.0021540215 -0.0009096871 0.0031136025 -344.28068 0 1362900 -344.28068 -344.28068 2.7073141e-08 1.3962329e-06 -6.2403302e-07 -6.9098041e-07 -344.28068 0 1362914 -344.28068 -344.28068 1.7174191e-07 1.0061172e-07 3.5605896e-07 5.8555036e-08 -344.28068 0 Loop time of 25.1058 on 1 procs for 1193 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -344.278833857 -344.280677889 -344.280677889 Force two-norm initial, final = 0.801114 5.16679e-10 Force max component initial, final = 0.672702 4.37218e-10 Final line search alpha, max atom move = 1 4.37218e-10 Iterations, force evaluations = 1193 2386 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.714 | 22.714 | 22.714 | 0.0 | 90.47 Neigh | 0.57573 | 0.57573 | 0.57573 | 0.0 | 2.29 Comm | 0.55308 | 0.55308 | 0.55308 | 0.0 | 2.20 Output | 0.00045109 | 0.00045109 | 0.00045109 | 0.0 | 0.00 Modify | 0.0024974 | 0.0024974 | 0.0024974 | 0.0 | 0.01 Other | | 1.26 | | | 5.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5878 ave 5878 max 5878 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35799 ave 35799 max 35799 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35799 Ave neighs/atom = 308.612 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 : 1362914 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1362914 -344.37028 -344.37028 -147.68933 356.36694 -157.0327 -642.40223 -344.37028 0 1363000 -344.37283 -344.37283 12.790175 8.0400842 29.672979 0.65746286 -344.37283 0 1363100 -344.37285 -344.37285 0.093264223 3.1311464 -0.25755612 -2.5937976 -344.37285 0 1363200 -344.37285 -344.37285 0.00085209316 0.11745914 0.10049925 -0.21540212 -344.37285 0 1363300 -344.37285 -344.37285 0.11378609 0.40527773 0.22752566 -0.29144512 -344.37285 0 1363400 -344.37285 -344.37285 -0.096351147 -0.10539855 0.00023965831 -0.18389454 -344.37285 0 1363500 -344.37285 -344.37285 0.002006587 0.0024865793 0.0012998379 0.0022333438 -344.37285 0 1363600 -344.37285 -344.37285 -6.1952977e-05 -3.6346281e-05 -6.6383792e-05 -8.3128858e-05 -344.37285 0 1363697 -344.37285 -344.37285 -3.8091469e-09 -1.0894388e-08 5.9478066e-09 -6.4808591e-09 -344.37285 0 Loop time of 16.5154 on 1 procs for 783 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -344.370278009 -344.372854381 -344.372854381 Force two-norm initial, final = 0.949232 2.83408e-11 Force max component initial, final = 0.788757 1.3371e-11 Final line search alpha, max atom move = 1 1.3371e-11 Iterations, force evaluations = 783 1566 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.877 | 14.877 | 14.877 | 0.0 | 90.08 Neigh | 0.47437 | 0.47437 | 0.47437 | 0.0 | 2.87 Comm | 0.33099 | 0.33099 | 0.33099 | 0.0 | 2.00 Output | 0.00029778 | 0.00029778 | 0.00029778 | 0.0 | 0.00 Modify | 0.021941 | 0.021941 | 0.021941 | 0.0 | 0.13 Other | | 0.8105 | | | 4.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5878 ave 5878 max 5878 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35826 ave 35826 max 35826 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35826 Ave neighs/atom = 308.845 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 : 1363697 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1363697 -344.47051 -344.47051 -168.7549 382.29959 -192.55649 -696.00779 -344.47051 0 1363700 -344.47102 -344.47102 -38.573532 -316.44321 481.87223 -281.14962 -344.47102 0 1363800 -344.47358 -344.47358 15.562493 15.968244 29.595489 1.1237457 -344.47358 0 1363900 -344.4736 -344.4736 1.9330393 5.5445385 -1.3080173 1.5625966 -344.4736 0 1364000 -344.4736 -344.4736 0.31347922 0.89947185 0.11317812 -0.072212328 -344.4736 0 1364100 -344.4736 -344.4736 -0.82171399 -0.55218344 -0.50754114 -1.4054174 -344.4736 0 1364200 -344.4736 -344.4736 0.099441634 0.26502767 -0.12378727 0.1570845 -344.4736 0 1364300 -344.4736 -344.4736 -0.067306196 -0.025186347 -0.13614811 -0.040584133 -344.4736 0 1364400 -344.4736 -344.4736 0.018543601 0.051184156 0.057748946 -0.0533023 -344.4736 0 1364500 -344.4736 -344.4736 -0.0010363743 -0.00097913799 -0.0010100841 -0.0011199009 -344.4736 0 1364600 -344.4736 -344.4736 -1.111988e-07 -9.1318403e-08 -1.225802e-07 -1.1969778e-07 -344.4736 0 1364653 -344.4736 -344.4736 1.3159369e-08 -1.3969048e-08 4.4171154e-08 9.2760004e-09 -344.4736 0 Loop time of 20.2601 on 1 procs for 956 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -344.470511497 -344.473600938 -344.473600938 Force two-norm initial, final = 1.03241 5.85045e-11 Force max component initial, final = 0.854419 5.42215e-11 Final line search alpha, max atom move = 1 5.42215e-11 Iterations, force evaluations = 956 1912 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.238 | 18.238 | 18.238 | 0.0 | 90.02 Neigh | 0.48671 | 0.48671 | 0.48671 | 0.0 | 2.40 Comm | 0.37886 | 0.37886 | 0.37886 | 0.0 | 1.87 Output | 0.00038576 | 0.00038576 | 0.00038576 | 0.0 | 0.00 Modify | 0.0020502 | 0.0020502 | 0.0020502 | 0.0 | 0.01 Other | | 1.154 | | | 5.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5878 ave 5878 max 5878 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35854 ave 35854 max 35854 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35854 Ave neighs/atom = 309.086 Neighbor list builds = 80 Dangerous builds = 46 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1364653 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1364653 -344.57216 -344.57216 -166.62731 392.62414 -192.38142 -700.12464 -344.57216 0 1364700 -344.57518 -344.57518 -5.4879562 -1.1738269 -6.0521405 -9.2379012 -344.57518 0 1364800 -344.57532 -344.57532 0.053630114 0.98712922 1.8593437 -2.6855826 -344.57532 0 1364900 -344.57532 -344.57532 0.53399724 0.43125901 0.25871337 0.91201933 -344.57532 0 1365000 -344.57532 -344.57532 -0.11029039 -0.1003024 -0.14002533 -0.090543438 -344.57532 0 1365100 -344.57532 -344.57532 -0.058153259 -0.079881955 0.068700348 -0.16327817 -344.57532 0 1365200 -344.57532 -344.57532 0.0052163435 0.0072335019 0.011758609 -0.0033430809 -344.57532 0 1365300 -344.57532 -344.57532 4.7162886e-05 -8.9165565e-05 9.3313421e-05 0.0001373408 -344.57532 0 1365400 -344.57532 -344.57532 9.4045895e-07 9.058537e-07 1.0938092e-06 8.217139e-07 -344.57532 0 1365500 -344.57532 -344.57532 -9.2846006e-10 -1.6791266e-09 -7.8820013e-10 -3.1805349e-10 -344.57532 0 1365548 -344.57532 -344.57532 -5.3332287e-09 -1.6713119e-10 -1.1104908e-08 -4.7276475e-09 -344.57532 0 Loop time of 19.0161 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 = -344.572161367 -344.575321791 -344.575321791 Force two-norm initial, final = 1.0425 1.68525e-11 Force max component initial, final = 0.859299 1.36291e-11 Final line search alpha, max atom move = 1 1.36291e-11 Iterations, force evaluations = 895 1790 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.355 | 17.355 | 17.355 | 0.0 | 91.26 Neigh | 0.49575 | 0.49575 | 0.49575 | 0.0 | 2.61 Comm | 0.27356 | 0.27356 | 0.27356 | 0.0 | 1.44 Output | 0.00034857 | 0.00034857 | 0.00034857 | 0.0 | 0.00 Modify | 0.022305 | 0.022305 | 0.022305 | 0.0 | 0.12 Other | | 0.8695 | | | 4.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5878 ave 5878 max 5878 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35874 ave 35874 max 35874 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35874 Ave neighs/atom = 309.259 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 : 1365548 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1365548 -344.66607 -344.66607 -152.2083 394.10905 -203.53288 -647.20108 -344.66607 0 1365600 -344.66869 -344.66869 13.336395 -17.244584 43.730996 13.522774 -344.66869 0 1365700 -344.6688 -344.6688 -9.9875864 -5.5462965 -12.053665 -12.362798 -344.6688 0 1365800 -344.6688 -344.6688 -0.11515875 -0.65168707 0.57928328 -0.27307245 -344.6688 0 1365900 -344.6688 -344.6688 -0.2465591 -0.12453334 -0.12687963 -0.48826433 -344.6688 0 1366000 -344.6688 -344.6688 0.0073619958 0.077338962 -0.0042352638 -0.051017711 -344.6688 0 1366100 -344.6688 -344.6688 0.0012353994 -0.0025988101 0.01217195 -0.005866942 -344.6688 0 1366200 -344.6688 -344.6688 -0.00012477056 -4.8941376e-05 0.00026372721 -0.00058909752 -344.6688 0 1366300 -344.6688 -344.6688 -8.451364e-09 -3.1652014e-07 1.2737965e-07 1.637864e-07 -344.6688 0 1366344 -344.6688 -344.6688 -1.869401e-08 -3.2791123e-08 -2.1258949e-08 -2.0319569e-09 -344.6688 0 Loop time of 16.9118 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 = -344.666070815 -344.668797336 -344.668797336 Force two-norm initial, final = 0.989056 5.80289e-11 Force max component initial, final = 0.794191 4.02195e-11 Final line search alpha, max atom move = 1 4.02195e-11 Iterations, force evaluations = 796 1592 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.243 | 15.243 | 15.243 | 0.0 | 90.13 Neigh | 0.47867 | 0.47867 | 0.47867 | 0.0 | 2.83 Comm | 0.25196 | 0.25196 | 0.25196 | 0.0 | 1.49 Output | 0.00029731 | 0.00029731 | 0.00029731 | 0.0 | 0.00 Modify | 0.001709 | 0.001709 | 0.001709 | 0.0 | 0.01 Other | | 0.9358 | | | 5.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5878 ave 5878 max 5878 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35878 ave 35878 max 35878 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35878 Ave neighs/atom = 309.293 Neighbor list builds = 88 Dangerous builds = 52 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1366344 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1366344 -344.74178 -344.74178 -123.94248 347.39999 -203.88211 -515.34532 -344.74178 0 1366400 -344.74352 -344.74352 -16.016057 -21.469843 -20.596194 -5.9821341 -344.74352 0 1366500 -344.74357 -344.74357 1.3138716 -3.5821784 2.5367376 4.9870557 -344.74357 0 1366600 -344.74357 -344.74357 -0.18998137 -0.21837775 0.27360917 -0.62517552 -344.74357 0 1366700 -344.74357 -344.74357 0.02914695 -0.071490325 -1.0815808 1.240512 -344.74357 0 1366800 -344.74357 -344.74357 0.0070488578 0.012192353 0.025491364 -0.016537143 -344.74357 0 1366900 -344.74357 -344.74357 0.0012759281 -0.0084316598 -0.0012466471 0.013506091 -344.74357 0 1367000 -344.74357 -344.74357 -0.00059452509 -0.00060385723 0.00021610355 -0.0013958216 -344.74357 0 1367100 -344.74357 -344.74357 5.7919136e-08 -1.2327985e-07 8.7583093e-07 -5.7879368e-07 -344.74357 0 1367166 -344.74357 -344.74357 -1.314009e-08 -1.5506266e-08 -1.2430883e-08 -1.1483121e-08 -344.74357 0 Loop time of 17.302 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 = -344.741777957 -344.743574542 -344.743574542 Force two-norm initial, final = 0.823031 4.66117e-11 Force max component initial, final = 0.63228 1.90168e-11 Final line search alpha, max atom move = 1 1.90168e-11 Iterations, force evaluations = 822 1644 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.493 | 15.493 | 15.493 | 0.0 | 89.54 Neigh | 0.56743 | 0.56743 | 0.56743 | 0.0 | 3.28 Comm | 0.27525 | 0.27525 | 0.27525 | 0.0 | 1.59 Output | 0.00029778 | 0.00029778 | 0.00029778 | 0.0 | 0.00 Modify | 0.0017529 | 0.0017529 | 0.0017529 | 0.0 | 0.01 Other | | 0.9646 | | | 5.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5878 ave 5878 max 5878 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35870 ave 35870 max 35870 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35870 Ave neighs/atom = 309.224 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 : 1367166 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1367166 -344.78832 -344.78832 -81.085489 272.46727 -196.21882 -319.50491 -344.78832 0 1367200 -344.78901 -344.78901 1.1591563 18.047533 -48.277911 33.707847 -344.78901 0 1367300 -344.78906 -344.78906 -1.9478144 -1.9963439 -0.81053194 -3.0365673 -344.78906 0 1367400 -344.78906 -344.78906 -3.551586 -3.3941436 -4.7242872 -2.536327 -344.78906 0 1367500 -344.78907 -344.78907 -0.42955945 0.24690167 0.043972886 -1.5795529 -344.78907 0 1367600 -344.78907 -344.78907 1.0295688 1.3452827 1.6939571 0.049466573 -344.78907 0 1367700 -344.78907 -344.78907 0.048027193 0.17936571 0.14898033 -0.18426445 -344.78907 0 1367800 -344.78907 -344.78907 0.05353812 0.075028124 0.048581552 0.037004685 -344.78907 0 1367826 -344.78907 -344.78907 0.028226603 0.041403687 -0.012801626 0.056077748 -344.78907 0 Loop time of 13.9917 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 = -344.788323985 -344.789067678 -344.789067678 Force two-norm initial, final = 0.580104 0.000111012 Force max component initial, final = 0.391948 6.87971e-05 Final line search alpha, max atom move = 1 6.87971e-05 Iterations, force evaluations = 660 1320 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.52 | 12.52 | 12.52 | 0.0 | 89.48 Neigh | 0.4736 | 0.4736 | 0.4736 | 0.0 | 3.38 Comm | 0.18339 | 0.18339 | 0.18339 | 0.0 | 1.31 Output | 0.020666 | 0.020666 | 0.020666 | 0.0 | 0.15 Modify | 0.021766 | 0.021766 | 0.021766 | 0.0 | 0.16 Other | | 0.7725 | | | 5.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5878 ave 5878 max 5878 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35858 ave 35858 max 35858 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35858 Ave neighs/atom = 309.121 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 : 1367826 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1367826 -344.79696 -344.79696 -9.9043143 180.61642 -162.5902 -47.739156 -344.79696 0 1367900 -344.79705 -344.79705 -4.3217761 -2.9232931 -3.6443267 -6.3977086 -344.79705 0 1368000 -344.79705 -344.79705 -0.95965905 -1.8190496 -2.611449 1.5515215 -344.79705 0 1368100 -344.79705 -344.79705 1.3860674 2.1055687 1.7994494 0.25318406 -344.79705 0 1368200 -344.79705 -344.79705 0.1503074 -0.0483456 -0.044309917 0.54357771 -344.79705 0 1368300 -344.79705 -344.79705 0.23990071 0.08575717 0.24574093 0.38820403 -344.79705 0 1368400 -344.79705 -344.79705 0.16787703 0.24153007 0.14705576 0.11504525 -344.79705 0 1368500 -344.79705 -344.79705 -0.10418716 -0.040465664 -0.098527718 -0.17356811 -344.79705 0 1368600 -344.79705 -344.79705 0.0043741847 0.055886278 0.03221557 -0.074979293 -344.79705 0 1368700 -344.79705 -344.79705 -0.00020800095 4.7021796e-05 -0.0020761704 0.0014051457 -344.79705 0 1368800 -344.79705 -344.79705 -1.1185123e-07 2.3718353e-06 -9.8353791e-07 -1.7238511e-06 -344.79705 0 1368900 -344.79705 -344.79705 -1.135193e-07 -3.9024714e-07 1.7432063e-07 -1.2463137e-07 -344.79705 0 1369000 -344.79705 -344.79705 -9.2084665e-09 4.3189085e-09 -3.2613131e-08 6.6882287e-10 -344.79705 0 1369047 -344.79705 -344.79705 -3.7146324e-09 4.5072599e-09 -3.3231161e-09 -1.2328041e-08 -344.79705 0 Loop time of 25.2247 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 = -344.796959503 -344.797049809 -344.797049809 Force two-norm initial, final = 0.305803 1.69136e-11 Force max component initial, final = 0.221549 1.51221e-11 Final line search alpha, max atom move = 1 1.51221e-11 Iterations, force evaluations = 1221 2442 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.441 | 23.441 | 23.441 | 0.0 | 92.93 Neigh | 0.21378 | 0.21378 | 0.21378 | 0.0 | 0.85 Comm | 0.36579 | 0.36579 | 0.36579 | 0.0 | 1.45 Output | 0.0004468 | 0.0004468 | 0.0004468 | 0.0 | 0.00 Modify | 0.0025969 | 0.0025969 | 0.0025969 | 0.0 | 0.01 Other | | 1.201 | | | 4.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5880 ave 5880 max 5880 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35838 ave 35838 max 35838 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35838 Ave neighs/atom = 308.948 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 : 1369047 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1369047 -344.76328 -344.76328 55.667872 61.936733 -122.751 227.81788 -344.76328 0 1369100 -344.76365 -344.76365 -23.008154 -22.668198 -28.779662 -17.576603 -344.76365 0 1369200 -344.76366 -344.76366 1.8066455 -0.22001695 -0.20576389 5.8457173 -344.76366 0 1369300 -344.76366 -344.76366 -0.82019058 -0.26267252 -0.22940458 -1.9684946 -344.76366 0 1369400 -344.76366 -344.76366 -1.0081394 -1.7897632 -0.44356558 -0.7910894 -344.76366 0 1369500 -344.76366 -344.76366 0.045404355 -0.0043524325 0.021180941 0.11938456 -344.76366 0 1369600 -344.76366 -344.76366 -0.0040340672 -0.0015115303 0.012279812 -0.022870483 -344.76366 0 1369622 -344.76366 -344.76366 0.025788065 0.016222179 0.027010538 0.034131477 -344.76366 0 Loop time of 12.1295 on 1 procs for 575 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -344.763283097 -344.763664685 -344.763664685 Force two-norm initial, final = 0.337936 7.18607e-05 Force max component initial, final = 0.279445 4.18642e-05 Final line search alpha, max atom move = 1 4.18642e-05 Iterations, force evaluations = 575 1150 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.965 | 10.965 | 10.965 | 0.0 | 90.40 Neigh | 0.22512 | 0.22512 | 0.22512 | 0.0 | 1.86 Comm | 0.32408 | 0.32408 | 0.32408 | 0.0 | 2.67 Output | 0.00026703 | 0.00026703 | 0.00026703 | 0.0 | 0.00 Modify | 0.001205 | 0.001205 | 0.001205 | 0.0 | 0.01 Other | | 0.6135 | | | 5.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5881 ave 5881 max 5881 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35838 ave 35838 max 35838 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35838 Ave neighs/atom = 308.948 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 : 1369622 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1369622 -344.68886 -344.68886 128.92216 -52.832429 -84.221127 523.82005 -344.68886 0 1369700 -344.69052 -344.69052 -0.16213643 -5.2256317 9.2058715 -4.4666491 -344.69052 0 1369800 -344.69055 -344.69055 0.64684035 2.3024927 -0.40182438 0.039852768 -344.69055 0 1369900 -344.69055 -344.69055 1.4488105 -0.85271303 0.47879091 4.7203538 -344.69055 0 1370000 -344.69055 -344.69055 -0.0068273547 0.033180944 -0.048761325 -0.0049016831 -344.69055 0 1370100 -344.69055 -344.69055 -0.0061281508 -0.021752563 0.0011142225 0.0022538886 -344.69055 0 1370200 -344.69055 -344.69055 0.00042185678 -0.042974489 0.051259668 -0.0070196078 -344.69055 0 1370300 -344.69055 -344.69055 -0.00052597538 0.0083094899 -0.025441871 0.015554455 -344.69055 0 1370343 -344.69055 -344.69055 -0.0033009938 -0.0034835217 -0.0034341208 -0.0029853387 -344.69055 0 Loop time of 15.3624 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 = -344.688861644 -344.690548825 -344.690548825 Force two-norm initial, final = 0.680067 9.93511e-06 Force max component initial, final = 0.642562 4.27409e-06 Final line search alpha, max atom move = 1 4.27409e-06 Iterations, force evaluations = 721 1442 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.678 | 13.678 | 13.678 | 0.0 | 89.03 Neigh | 0.47468 | 0.47468 | 0.47468 | 0.0 | 3.09 Comm | 0.37202 | 0.37202 | 0.37202 | 0.0 | 2.42 Output | 0.00029802 | 0.00029802 | 0.00029802 | 0.0 | 0.00 Modify | 0.0014968 | 0.0014968 | 0.0014968 | 0.0 | 0.01 Other | | 0.836 | | | 5.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5890 ave 5890 max 5890 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35850 ave 35850 max 35850 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35850 Ave neighs/atom = 309.052 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 : 1370343 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1370343 -344.58078 -344.58078 182.24489 -165.29721 -54.643903 766.6758 -344.58078 0 1370400 -344.5842 -344.5842 16.180904 19.437211 9.1541449 19.951355 -344.5842 0 1370500 -344.58433 -344.58433 -0.53961723 -4.0022584 2.2754863 0.10792045 -344.58433 0 1370600 -344.58433 -344.58433 2.6300026 2.5155353 1.0853942 4.2890782 -344.58433 0 1370700 -344.58433 -344.58433 0.10745624 0.3837956 -0.42374395 0.36231705 -344.58433 0 1370800 -344.58433 -344.58433 0.055909315 0.024138509 0.041357101 0.10223234 -344.58433 0 1370900 -344.58433 -344.58433 0.0095847756 0.021412312 0.028402035 -0.02106002 -344.58433 0 1370929 -344.58433 -344.58433 0.010867691 -0.010779035 0.0041951666 0.03918694 -344.58433 0 Loop time of 12.8168 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 = -344.58078498 -344.584334405 -344.584334405 Force two-norm initial, final = 1.00235 5.13317e-05 Force max component initial, final = 0.940596 4.80694e-05 Final line search alpha, max atom move = 1 4.80694e-05 Iterations, force evaluations = 586 1172 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.289 | 11.289 | 11.289 | 0.0 | 88.08 Neigh | 0.66585 | 0.66585 | 0.66585 | 0.0 | 5.20 Comm | 0.30079 | 0.30079 | 0.30079 | 0.0 | 2.35 Output | 0.00021315 | 0.00021315 | 0.00021315 | 0.0 | 0.00 Modify | 0.021585 | 0.021585 | 0.021585 | 0.0 | 0.17 Other | | 0.5391 | | | 4.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5890 ave 5890 max 5890 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35854 ave 35854 max 35854 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35854 Ave neighs/atom = 309.086 Neighbor list builds = 101 Dangerous builds = 59 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1370929 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1370929 -344.44958 -344.44958 222.49152 -253.60085 -20.721234 941.79666 -344.44958 0 1371000 -344.45481 -344.45481 -8.3878272 -38.227862 12.202925 0.8614553 -344.45481 0 1371100 -344.4549 -344.4549 -0.79008339 -4.0781531 0.63375574 1.0741472 -344.4549 0 1371200 -344.45491 -344.45491 0.99646819 0.68862587 1.0900674 1.2107113 -344.45491 0 1371300 -344.45491 -344.45491 0.37975749 1.1270671 0.46806696 -0.45586159 -344.45491 0 1371400 -344.45491 -344.45491 0.092309003 0.072827307 0.11400024 0.090099465 -344.45491 0 1371464 -344.45491 -344.45491 0.00029052323 0.0057453975 -0.003940329 -0.00093349875 -344.45491 0 Loop time of 11.7896 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 = -344.449576562 -344.454909263 -344.454909263 Force two-norm initial, final = 1.24322 2.10849e-05 Force max component initial, final = 1.15567 7.05348e-06 Final line search alpha, max atom move = 1 7.05348e-06 Iterations, force evaluations = 535 1070 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.119 | 10.119 | 10.119 | 0.0 | 85.83 Neigh | 0.77642 | 0.77642 | 0.77642 | 0.0 | 6.59 Comm | 0.27354 | 0.27354 | 0.27354 | 0.0 | 2.32 Output | 0.0001893 | 0.0001893 | 0.0001893 | 0.0 | 0.00 Modify | 0.0011504 | 0.0011504 | 0.0011504 | 0.0 | 0.01 Other | | 0.6193 | | | 5.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5890 ave 5890 max 5890 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35850 ave 35850 max 35850 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35850 Ave neighs/atom = 309.052 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 : 1371464 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1371464 -344.30668 -344.30668 246.90691 -315.06995 5.4018243 1050.3888 -344.30668 0 1371500 -344.31261 -344.31261 -17.645755 -12.863669 -16.780093 -23.293503 -344.31261 0 1371600 -344.31303 -344.31303 -4.2508444 1.5963545 -10.039147 -4.3097407 -344.31303 0 1371700 -344.31304 -344.31304 3.6446927 4.7777654 3.5882133 2.5680995 -344.31304 0 1371800 -344.31304 -344.31304 1.0807279 2.1539292 1.3436973 -0.2554427 -344.31304 0 1371900 -344.31304 -344.31304 -0.51227856 -1.1866898 -0.49203625 0.14189042 -344.31304 0 1372000 -344.31304 -344.31304 0.023058367 -0.14585228 -0.060715658 0.27574304 -344.31304 0 1372100 -344.31304 -344.31304 0.0026106119 0.071113925 0.0093928571 -0.072674946 -344.31304 0 1372200 -344.31304 -344.31304 -0.041513131 -0.13111755 0.0024822673 0.0040958864 -344.31304 0 1372270 -344.31304 -344.31304 -0.026102583 -0.019303269 -0.069591171 0.010586692 -344.31304 0 Loop time of 17.4851 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 = -344.306682872 -344.313040306 -344.313040306 Force two-norm initial, final = 1.39612 9.13114e-05 Force max component initial, final = 1.28925 8.54336e-05 Final line search alpha, max atom move = 1 8.54336e-05 Iterations, force evaluations = 806 1612 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.433 | 15.433 | 15.433 | 0.0 | 88.26 Neigh | 0.81593 | 0.81593 | 0.81593 | 0.0 | 4.67 Comm | 0.35318 | 0.35318 | 0.35318 | 0.0 | 2.02 Output | 0.00028896 | 0.00028896 | 0.00028896 | 0.0 | 0.00 Modify | 0.0017555 | 0.0017555 | 0.0017555 | 0.0 | 0.01 Other | | 0.8814 | | | 5.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5890 ave 5890 max 5890 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35830 ave 35830 max 35830 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35830 Ave neighs/atom = 308.879 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 : 1372270 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1372270 -344.37141 -344.37141 -96.712721 -0.41948834 128.50995 -418.22862 -344.37141 0 1372300 -344.37236 -344.37236 -11.341749 0.10635332 -10.281775 -23.849826 -344.37236 0 1372400 -344.37246 -344.37246 -3.2984972 -3.9813483 -4.3285068 -1.5856364 -344.37246 0 1372500 -344.37247 -344.37247 -1.3347268 -1.7498441 -1.8302287 -0.42410764 -344.37247 0 1372600 -344.37247 -344.37247 0.85907976 1.6945469 1.7683962 -0.88570382 -344.37247 0 1372700 -344.37247 -344.37247 -0.63712767 -0.88850299 -0.93140678 -0.091473251 -344.37247 0 1372800 -344.37247 -344.37247 -0.030090733 -0.063657056 -0.051326556 0.024711412 -344.37247 0 1372858 -344.37247 -344.37247 0.027739721 0.064112412 0.05088532 -0.031778568 -344.37247 0 Loop time of 12.6408 on 1 procs for 588 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -344.371405154 -344.372468205 -344.372468205 Force two-norm initial, final = 0.556717 0.00011119 Force max component initial, final = 0.513478 7.87046e-05 Final line search alpha, max atom move = 1 7.87046e-05 Iterations, force evaluations = 588 1176 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.135 | 11.135 | 11.135 | 0.0 | 88.09 Neigh | 0.63284 | 0.63284 | 0.63284 | 0.0 | 5.01 Comm | 0.24575 | 0.24575 | 0.24575 | 0.0 | 1.94 Output | 0.00023675 | 0.00023675 | 0.00023675 | 0.0 | 0.00 Modify | 0.0012627 | 0.0012627 | 0.0012627 | 0.0 | 0.01 Other | | 0.6255 | | | 4.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5724 ave 5724 max 5724 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35838 ave 35838 max 35838 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35838 Ave neighs/atom = 308.948 Neighbor list builds = 84 Dangerous builds = 46 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1372858 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1372858 -344.22974 -344.22974 236.98786 -364.19499 54.740949 1020.4176 -344.22974 0 1372900 -344.23535 -344.23535 -17.537475 -2.2799035 -37.677045 -12.655477 -344.23535 0 1373000 -344.23567 -344.23567 -0.60980461 0.26388585 -0.12321946 -1.9700802 -344.23567 0 1373100 -344.23567 -344.23567 0.66211284 0.94045912 0.88037191 0.1655075 -344.23567 0 1373200 -344.23567 -344.23567 0.016771113 0.34658969 -0.1337035 -0.16257286 -344.23567 0 1373300 -344.23567 -344.23567 -0.22581483 -0.22486445 -0.21669069 -0.23588935 -344.23567 0 1373303 -344.23567 -344.23567 -0.0062909896 -0.020449663 -0.015562717 0.017139412 -344.23567 0 Loop time of 9.62641 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 = -344.229741547 -344.235673057 -344.235673057 Force two-norm initial, final = 1.37899 4.85408e-05 Force max component initial, final = 1.25267 2.51172e-05 Final line search alpha, max atom move = 1 2.51172e-05 Iterations, force evaluations = 445 890 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.463 | 8.463 | 8.463 | 0.0 | 87.91 Neigh | 0.57067 | 0.57067 | 0.57067 | 0.0 | 5.93 Comm | 0.21183 | 0.21183 | 0.21183 | 0.0 | 2.20 Output | 0.00021791 | 0.00021791 | 0.00021791 | 0.0 | 0.00 Modify | 0.02135 | 0.02135 | 0.02135 | 0.0 | 0.22 Other | | 0.3593 | | | 3.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5724 ave 5724 max 5724 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35842 ave 35842 max 35842 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35842 Ave neighs/atom = 308.983 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 : 1373303 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1373303 -344.09692 -344.09692 230.55746 -365.60619 59.382283 997.89629 -344.09692 0 1373400 -344.10251 -344.10251 11.446246 14.886465 8.0176517 11.43462 -344.10251 0 1373500 -344.10256 -344.10256 1.867428 2.3241672 2.2013187 1.076798 -344.10256 0 1373600 -344.10256 -344.10256 -1.39016 -1.5309549 -2.2836994 -0.35582565 -344.10256 0 1373700 -344.10256 -344.10256 0.011579684 0.2018242 -0.60693167 0.43984652 -344.10256 0 1373800 -344.10256 -344.10256 -0.076874862 -0.0052178846 -0.57368331 0.34827661 -344.10256 0 1373900 -344.10256 -344.10256 -0.2227871 -0.36644085 -0.20318327 -0.098737183 -344.10256 0 1374000 -344.10256 -344.10256 -0.15001837 -0.063566517 -0.10948942 -0.27699918 -344.10256 0 1374078 -344.10256 -344.10256 -0.016311551 -0.016714736 -0.020273433 -0.011946485 -344.10256 0 Loop time of 16.6527 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 = -344.096922405 -344.102558624 -344.102558624 Force two-norm initial, final = 1.35285 4.06564e-05 Force max component initial, final = 1.22535 2.48989e-05 Final line search alpha, max atom move = 1 2.48989e-05 Iterations, force evaluations = 775 1550 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.033 | 15.033 | 15.033 | 0.0 | 90.27 Neigh | 0.62897 | 0.62897 | 0.62897 | 0.0 | 3.78 Comm | 0.23361 | 0.23361 | 0.23361 | 0.0 | 1.40 Output | 0.00024128 | 0.00024128 | 0.00024128 | 0.0 | 0.00 Modify | 0.02216 | 0.02216 | 0.02216 | 0.0 | 0.13 Other | | 0.7345 | | | 4.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5724 ave 5724 max 5724 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35810 ave 35810 max 35810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35810 Ave neighs/atom = 308.707 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 : 1374078 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1374078 -343.97526 -343.97526 209.15559 -353.39526 59.356005 921.50601 -343.97526 0 1374100 -343.97938 -343.97938 -50.833734 -103.70622 -18.817173 -29.977814 -343.97938 0 1374200 -343.97999 -343.97999 -11.903491 -0.61913368 -40.363558 5.2722172 -343.97999 0 1374300 -343.98 -343.98 0.16159884 -0.59767704 -2.086059 3.1685325 -343.98 0 1374400 -343.98 -343.98 0.072164797 0.10593058 0.35897639 -0.24841258 -343.98 0 1374500 -343.98 -343.98 -0.0038448649 -0.042490543 -0.026147652 0.057103601 -343.98 0 1374600 -343.98 -343.98 -0.00018358557 -7.4191332e-05 6.7043057e-05 -0.00054360844 -343.98 0 1374623 -343.98 -343.98 5.5077164e-06 6.7813857e-06 5.1687152e-06 4.5730482e-06 -343.98 0 Loop time of 11.7784 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 = -343.975263694 -343.979998607 -343.979998607 Force two-norm initial, final = 1.25623 1.41945e-08 Force max component initial, final = 1.13186 8.33322e-09 Final line search alpha, max atom move = 1 8.33322e-09 Iterations, force evaluations = 545 1090 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.262 | 10.262 | 10.262 | 0.0 | 87.12 Neigh | 0.69393 | 0.69393 | 0.69393 | 0.0 | 5.89 Comm | 0.25209 | 0.25209 | 0.25209 | 0.0 | 2.14 Output | 0.00022197 | 0.00022197 | 0.00022197 | 0.0 | 0.00 Modify | 0.021531 | 0.021531 | 0.021531 | 0.0 | 0.18 Other | | 0.549 | | | 4.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5716 ave 5716 max 5716 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35775 ave 35775 max 35775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35775 Ave neighs/atom = 308.405 Neighbor list builds = 91 Dangerous builds = 52 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1374623 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1374623 -343.86965 -343.86965 192.63363 -303.71622 56.930467 824.68665 -343.86965 0 1374700 -343.87324 -343.87324 1.6882934 -27.016843 1.2153376 30.866385 -343.87324 0 1374800 -343.8733 -343.8733 1.1161804 0.70961235 0.60054701 2.038382 -343.8733 0 1374900 -343.8733 -343.8733 -0.085030833 0.42380568 -0.74944789 0.070549715 -343.8733 0 1375000 -343.8733 -343.8733 0.075651733 -0.050130708 0.44798142 -0.17089551 -343.8733 0 1375100 -343.8733 -343.8733 -0.024828699 -0.021377416 0.096757737 -0.14986642 -343.8733 0 1375200 -343.8733 -343.8733 0.1785606 0.12802664 0.24450422 0.16315095 -343.8733 0 1375300 -343.8733 -343.8733 -0.0099029512 -0.080156252 -0.0077010175 0.058148416 -343.8733 0 1375400 -343.8733 -343.8733 3.8707248e-05 0.00017372845 -9.3759339e-06 -4.8230771e-05 -343.8733 0 1375500 -343.8733 -343.8733 8.1982137e-08 1.2205468e-06 5.7178102e-07 -1.5463814e-06 -343.8733 0 1375574 -343.8733 -343.8733 -8.097205e-08 -3.1319522e-08 -7.9731928e-08 -1.318647e-07 -343.8733 0 Loop time of 20.0063 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 = -343.869645875 -343.873304152 -343.873304152 Force two-norm initial, final = 1.1178 1.94574e-10 Force max component initial, final = 1.0132 1.61993e-10 Final line search alpha, max atom move = 1 1.61993e-10 Iterations, force evaluations = 951 1902 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.142 | 18.142 | 18.142 | 0.0 | 90.68 Neigh | 0.44622 | 0.44622 | 0.44622 | 0.0 | 2.23 Comm | 0.3038 | 0.3038 | 0.3038 | 0.0 | 1.52 Output | 0.00034976 | 0.00034976 | 0.00034976 | 0.0 | 0.00 Modify | 0.022372 | 0.022372 | 0.022372 | 0.0 | 0.11 Other | | 1.091 | | | 5.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5716 ave 5716 max 5716 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35758 ave 35758 max 35758 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35758 Ave neighs/atom = 308.259 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 : 1375574 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1375574 -343.78353 -343.78353 154.17575 -251.56677 48.842829 665.2512 -343.78353 0 1375600 -343.78577 -343.78577 -5.1257031 6.725798 -6.3686426 -15.734265 -343.78577 0 1375700 -343.78596 -343.78596 -0.65910208 -2.4807143 -2.2481409 2.751549 -343.78596 0 1375800 -343.78597 -343.78597 -2.7172787 -0.5847197 -5.3077189 -2.2593975 -343.78597 0 1375900 -343.78597 -343.78597 -0.0013861318 0.0049420577 -0.01378716 0.0046867066 -343.78597 0 1376000 -343.78597 -343.78597 0.0050914946 -0.077461115 -0.19445433 0.28718993 -343.78597 0 1376100 -343.78597 -343.78597 -0.048667191 -0.06650526 -0.041297793 -0.038198522 -343.78597 0 1376200 -343.78597 -343.78597 -0.037361056 0.035680568 -0.048891277 -0.09887246 -343.78597 0 1376300 -343.78597 -343.78597 0.22563839 0.1862855 0.26684343 0.22378623 -343.78597 0 1376367 -343.78597 -343.78597 -0.015466812 -0.027719119 0.0051197849 -0.023801103 -343.78597 0 Loop time of 16.8531 on 1 procs for 793 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.783533924 -343.785967512 -343.785967512 Force two-norm initial, final = 0.905503 4.57057e-05 Force max component initial, final = 0.817511 3.40744e-05 Final line search alpha, max atom move = 1 3.40744e-05 Iterations, force evaluations = 793 1586 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.999 | 14.999 | 14.999 | 0.0 | 89.00 Neigh | 0.62409 | 0.62409 | 0.62409 | 0.0 | 3.70 Comm | 0.45391 | 0.45391 | 0.45391 | 0.0 | 2.69 Output | 0.00027537 | 0.00027537 | 0.00027537 | 0.0 | 0.00 Modify | 0.0017004 | 0.0017004 | 0.0017004 | 0.0 | 0.01 Other | | 0.774 | | | 4.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5724 ave 5724 max 5724 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35754 ave 35754 max 35754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35754 Ave neighs/atom = 308.224 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 : 1376367 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1376367 -343.7192 -343.7192 110.49194 -201.24183 23.25292 509.46473 -343.7192 0 1376400 -343.72048 -343.72048 28.657512 0.88924426 7.5890567 77.494236 -343.72048 0 1376500 -343.72057 -343.72057 5.2681318 10.891923 -9.4395393 14.352012 -343.72057 0 1376600 -343.72058 -343.72058 -1.2886548 -2.2587438 -1.0684205 -0.53880018 -343.72058 0 1376700 -343.72058 -343.72058 -0.14811564 -0.27960961 -0.27352962 0.10879231 -343.72058 0 1376800 -343.72058 -343.72058 0.22755022 0.72450797 0.1667991 -0.2086564 -343.72058 0 1376900 -343.72058 -343.72058 -0.13112013 -0.06534143 -0.070049729 -0.25796924 -343.72058 0 1377000 -343.72058 -343.72058 0.057617265 0.048345818 0.04932284 0.075183137 -343.72058 0 1377100 -343.72058 -343.72058 -0.010072611 -0.00032806069 -0.057712308 0.027822536 -343.72058 0 1377200 -343.72058 -343.72058 -0.00040520663 0.0017518104 0.016190848 -0.019158278 -343.72058 0 1377300 -343.72058 -343.72058 -0.0081641094 -0.008261519 -0.0083111026 -0.0079197066 -343.72058 0 1377400 -343.72058 -343.72058 0.0019142726 -0.0027561195 -0.017206197 0.025705134 -343.72058 0 1377484 -343.72058 -343.72058 -0.0027815215 -0.0031937731 -0.0019254344 -0.003225357 -343.72058 0 Loop time of 24.1338 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 = -343.71919599 -343.720575704 -343.720575704 Force two-norm initial, final = 0.695315 6.10542e-06 Force max component initial, final = 0.626192 3.96413e-06 Final line search alpha, max atom move = 1 3.96413e-06 Iterations, force evaluations = 1117 2234 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.503 | 21.503 | 21.503 | 0.0 | 89.10 Neigh | 1.0506 | 1.0506 | 1.0506 | 0.0 | 4.35 Comm | 0.5161 | 0.5161 | 0.5161 | 0.0 | 2.14 Output | 0.00042319 | 0.00042319 | 0.00042319 | 0.0 | 0.00 Modify | 0.0023763 | 0.0023763 | 0.0023763 | 0.0 | 0.01 Other | | 1.061 | | | 4.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5724 ave 5724 max 5724 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35750 ave 35750 max 35750 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35750 Ave neighs/atom = 308.19 Neighbor list builds = 168 Dangerous builds = 112 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1377484 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1377484 -343.67788 -343.67788 75.172975 -127.77235 18.460875 334.8304 -343.67788 0 1377500 -343.67837 -343.67837 -22.653488 -22.018134 -27.777973 -18.164356 -343.67837 0 1377600 -343.67846 -343.67846 2.5545097 3.2391496 2.9567158 1.4676639 -343.67846 0 1377700 -343.67847 -343.67847 0.60391431 0.24962087 0.6262078 0.93591426 -343.67847 0 1377800 -343.67847 -343.67847 0.65803531 0.53976216 0.85753601 0.57680776 -343.67847 0 1377900 -343.67847 -343.67847 0.014434814 -0.45045198 0.21141316 0.28234326 -343.67847 0 1378000 -343.67847 -343.67847 0.05801639 0.086639048 0.057260062 0.030150061 -343.67847 0 1378100 -343.67847 -343.67847 0.06253447 0.12999358 -0.026607466 0.084217294 -343.67847 0 1378200 -343.67847 -343.67847 0.01177757 -0.017539685 0.04205404 0.010818355 -343.67847 0 1378300 -343.67847 -343.67847 0.00089723983 0.0019289758 -0.00020202418 0.00096476793 -343.67847 0 1378400 -343.67847 -343.67847 -0.00014207626 0.0035982527 0.0097606185 -0.0137851 -343.67847 0 1378500 -343.67847 -343.67847 -0.00060813288 0.00012915169 0.00014503693 -0.0020985873 -343.67847 0 1378553 -343.67847 -343.67847 1.0578164e-06 1.1272903e-06 1.1550327e-06 8.9112628e-07 -343.67847 0 Loop time of 22.3748 on 1 procs for 1069 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.677876577 -343.678468571 -343.678468571 Force two-norm initial, final = 0.454877 3.80766e-09 Force max component initial, final = 0.411605 1.41997e-09 Final line search alpha, max atom move = 1 1.41997e-09 Iterations, force evaluations = 1069 2138 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.669 | 20.669 | 20.669 | 0.0 | 92.38 Neigh | 0.40724 | 0.40724 | 0.40724 | 0.0 | 1.82 Comm | 0.24425 | 0.24425 | 0.24425 | 0.0 | 1.09 Output | 0.00039864 | 0.00039864 | 0.00039864 | 0.0 | 0.00 Modify | 0.0022085 | 0.0022085 | 0.0022085 | 0.0 | 0.01 Other | | 1.052 | | | 4.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5724 ave 5724 max 5724 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35762 ave 35762 max 35762 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35762 Ave neighs/atom = 308.293 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 : 1378553 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1378553 -343.66037 -343.66037 29.849765 -47.629894 11.041145 126.13804 -343.66037 0 1378600 -343.66048 -343.66048 -9.3195292 -33.63851 -10.863277 16.543199 -343.66048 0 1378700 -343.66048 -343.66048 2.2963781 1.7963758 2.0441008 3.0486577 -343.66048 0 1378800 -343.66048 -343.66048 -3.7007879 -3.0678629 -3.3075874 -4.7269135 -343.66048 0 1378900 -343.66048 -343.66048 -0.16758628 -0.55358834 -0.59260135 0.64343084 -343.66048 0 1379000 -343.66048 -343.66048 0.22994166 0.28912492 0.24434094 0.15635913 -343.66048 0 1379100 -343.66048 -343.66048 0.0036332294 -0.024434334 0.010452832 0.02488119 -343.66048 0 1379200 -343.66048 -343.66048 -0.069157001 -0.16132521 0.12469008 -0.17083587 -343.66048 0 1379300 -343.66048 -343.66048 0.03411267 0.015786143 0.034924903 0.051626966 -343.66048 0 1379400 -343.66048 -343.66048 -0.0049774257 -0.0045659412 -0.0067529277 -0.0036134081 -343.66048 0 1379434 -343.66048 -343.66048 0.00011959064 0.00053624166 0.00013601406 -0.00031348381 -343.66048 0 Loop time of 18.3038 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 = -343.660367603 -343.660483909 -343.660483909 Force two-norm initial, final = 0.173668 1.33113e-06 Force max component initial, final = 0.155076 6.59305e-07 Final line search alpha, max atom move = 1 6.59305e-07 Iterations, force evaluations = 881 1762 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.922 | 16.922 | 16.922 | 0.0 | 92.45 Neigh | 0.12719 | 0.12719 | 0.12719 | 0.0 | 0.69 Comm | 0.41361 | 0.41361 | 0.41361 | 0.0 | 2.26 Output | 0.00033283 | 0.00033283 | 0.00033283 | 0.0 | 0.00 Modify | 0.0018954 | 0.0018954 | 0.0018954 | 0.0 | 0.01 Other | | 0.8389 | | | 4.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5724 ave 5724 max 5724 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35774 ave 35774 max 35774 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35774 Ave neighs/atom = 308.397 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 : 1379434 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1379434 -343.66688 -343.66688 -9.1018409 21.714041 -3.4695082 -45.550056 -343.66688 0 1379500 -343.6669 -343.6669 0.0711834 -0.85272065 0.45651292 0.60975793 -343.6669 0 1379600 -343.6669 -343.6669 0.41681909 0.11779938 0.51778336 0.61487453 -343.6669 0 1379700 -343.6669 -343.6669 0.54763523 0.80590038 0.32796702 0.50903829 -343.6669 0 1379800 -343.6669 -343.6669 -0.0094064971 -0.0083898939 0.038857835 -0.058687432 -343.6669 0 1379900 -343.6669 -343.6669 0.1217333 0.068406314 -0.08475215 0.38154574 -343.6669 0 1380000 -343.6669 -343.6669 0.025316393 0.041219394 0.03086907 0.0038607154 -343.6669 0 1380100 -343.6669 -343.6669 -0.00033945998 -0.00092633172 -0.0013867123 0.0012946641 -343.6669 0 1380200 -343.6669 -343.6669 3.3377207e-06 -3.4328346e-05 -2.9160522e-05 7.350203e-05 -343.6669 0 1380240 -343.6669 -343.6669 1.0479289e-08 -2.9799614e-08 -1.9944878e-08 8.1182359e-08 -343.6669 0 Loop time of 16.6977 on 1 procs for 806 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.666878431 -343.666904761 -343.666904761 Force two-norm initial, final = 0.066597 1.61436e-10 Force max component initial, final = 0.0560019 9.98108e-11 Final line search alpha, max atom move = 1 9.98108e-11 Iterations, force evaluations = 806 1612 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.277 | 15.277 | 15.277 | 0.0 | 91.49 Neigh | 0.14095 | 0.14095 | 0.14095 | 0.0 | 0.84 Comm | 0.35981 | 0.35981 | 0.35981 | 0.0 | 2.15 Output | 0.00029922 | 0.00029922 | 0.00029922 | 0.0 | 0.00 Modify | 0.0016582 | 0.0016582 | 0.0016582 | 0.0 | 0.01 Other | | 0.9181 | | | 5.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5724 ave 5724 max 5724 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35758 ave 35758 max 35758 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35758 Ave neighs/atom = 308.259 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 : 1380240 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1380240 -343.69745 -343.69745 -60.487187 85.396276 -19.201218 -247.65662 -343.69745 0 1380300 -343.69776 -343.69776 -0.066127462 3.1314773 -4.0152479 0.68538822 -343.69776 0 1380400 -343.69778 -343.69778 0.29222139 0.12601434 0.62733685 0.12331297 -343.69778 0 1380500 -343.69778 -343.69778 0.1226346 -0.002569669 0.15280383 0.21766964 -343.69778 0 1380600 -343.69778 -343.69778 -0.037074883 -0.021433714 -0.023463674 -0.066327262 -343.69778 0 1380700 -343.69778 -343.69778 0.0071137628 0.012236339 0.0093105632 -0.00020561354 -343.69778 0 1380732 -343.69778 -343.69778 0.0013760582 0.0016829212 0.0017577829 0.00068747055 -343.69778 0 Loop time of 10.4594 on 1 procs for 492 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.697449962 -343.697775311 -343.697775311 Force two-norm initial, final = 0.332786 3.87764e-06 Force max component initial, final = 0.30448 2.16099e-06 Final line search alpha, max atom move = 1 2.16099e-06 Iterations, force evaluations = 492 984 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.5848 | 9.5848 | 9.5848 | 0.0 | 91.64 Neigh | 0.30082 | 0.30082 | 0.30082 | 0.0 | 2.88 Comm | 0.13116 | 0.13116 | 0.13116 | 0.0 | 1.25 Output | 0.00023723 | 0.00023723 | 0.00023723 | 0.0 | 0.00 Modify | 0.00098157 | 0.00098157 | 0.00098157 | 0.0 | 0.01 Other | | 0.4414 | | | 4.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5724 ave 5724 max 5724 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35746 ave 35746 max 35746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35746 Ave neighs/atom = 308.155 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 : 1380732 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1380732 -343.75148 -343.75148 -94.860372 155.25736 -26.880746 -412.95773 -343.75148 0 1380800 -343.7524 -343.7524 -6.2454614 -9.4916163 -4.4322548 -4.8125131 -343.7524 0 1380900 -343.75243 -343.75243 2.9497172 3.9446046 2.6527112 2.2518358 -343.75243 0 1381000 -343.75243 -343.75243 -1.6809972 -1.8988581 -1.9998092 -1.1443242 -343.75243 0 1381100 -343.75243 -343.75243 0.68528391 0.47705156 1.1410964 0.43770378 -343.75243 0 1381200 -343.75243 -343.75243 -0.0065561588 -0.028882231 -0.02296921 0.032182965 -343.75243 0 1381290 -343.75243 -343.75243 -0.0069584496 -0.010833416 -0.021786505 0.011744572 -343.75243 0 Loop time of 12.0439 on 1 procs for 558 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.751482272 -343.75242831 -343.75242831 Force two-norm initial, final = 0.560643 4.11303e-05 Force max component initial, final = 0.50767 2.67809e-05 Final line search alpha, max atom move = 1 2.67809e-05 Iterations, force evaluations = 558 1116 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.561 | 10.561 | 10.561 | 0.0 | 87.69 Neigh | 0.52813 | 0.52813 | 0.52813 | 0.0 | 4.39 Comm | 0.24729 | 0.24729 | 0.24729 | 0.0 | 2.05 Output | 0.00021911 | 0.00021911 | 0.00021911 | 0.0 | 0.00 Modify | 0.0011842 | 0.0011842 | 0.0011842 | 0.0 | 0.01 Other | | 0.706 | | | 5.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5716 ave 5716 max 5716 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35718 ave 35718 max 35718 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35718 Ave neighs/atom = 307.914 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 : 1381290 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1381290 -343.82773 -343.82773 -125.94105 225.49687 -36.185407 -567.1346 -343.82773 0 1381300 -343.82913 -343.82913 135.44187 319.8342 -151.32761 237.819 -343.82913 0 1381400 -343.82957 -343.82957 -11.326993 -7.2519892 -16.852447 -9.8765417 -343.82957 0 1381500 -343.82958 -343.82958 -0.43518836 -1.6742449 -0.33974335 0.70842316 -343.82958 0 1381600 -343.82958 -343.82958 -0.12113147 -0.069374622 0.14300873 -0.43702853 -343.82958 0 1381700 -343.82958 -343.82958 0.22979183 0.17082645 0.21701486 0.30153418 -343.82958 0 1381800 -343.82958 -343.82958 0.032422069 0.039241146 -0.12390141 0.18192647 -343.82958 0 1381900 -343.82958 -343.82958 -0.024159747 -0.02046367 0.018571964 -0.070587533 -343.82958 0 1382000 -343.82958 -343.82958 -0.20986979 -0.17667297 -0.14203897 -0.31089744 -343.82958 0 1382100 -343.82958 -343.82958 0.00014576063 -4.1904385e-05 -0.00045956197 0.00093874824 -343.82958 0 1382200 -343.82958 -343.82958 5.3129042e-06 0.00012865709 -0.00013190204 1.9183671e-05 -343.82958 0 1382225 -343.82958 -343.82958 -5.1268366e-05 -5.5749745e-05 -5.3988024e-05 -4.4067328e-05 -343.82958 0 Loop time of 19.7977 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 = -343.827731904 -343.829577935 -343.829577935 Force two-norm initial, final = 0.775751 1.13478e-07 Force max component initial, final = 0.69712 6.85078e-08 Final line search alpha, max atom move = 1 6.85078e-08 Iterations, force evaluations = 935 1870 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.996 | 17.996 | 17.996 | 0.0 | 90.90 Neigh | 0.50197 | 0.50197 | 0.50197 | 0.0 | 2.54 Comm | 0.37952 | 0.37952 | 0.37952 | 0.0 | 1.92 Output | 0.00036192 | 0.00036192 | 0.00036192 | 0.0 | 0.00 Modify | 0.0019815 | 0.0019815 | 0.0019815 | 0.0 | 0.01 Other | | 0.9182 | | | 4.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5716 ave 5716 max 5716 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35728 ave 35728 max 35728 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35728 Ave neighs/atom = 308 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 : 1382225 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1382225 -343.92437 -343.92437 -161.30733 274.59754 -47.902809 -710.61671 -343.92437 0 1382300 -343.92724 -343.92724 -10.656117 -4.4038033 -5.2149262 -22.349622 -343.92724 0 1382400 -343.92729 -343.92729 -4.6645448 -6.3693611 -6.0380096 -1.5862638 -343.92729 0 1382500 -343.9273 -343.9273 0.6578385 1.944983 -0.34177805 0.3703105 -343.9273 0 1382600 -343.9273 -343.9273 -0.50702153 -0.88272326 -0.43038992 -0.20795141 -343.9273 0 1382700 -343.9273 -343.9273 -0.19558005 0.21773266 -0.17675543 -0.62771739 -343.9273 0 1382800 -343.9273 -343.9273 -0.11167864 0.064997505 -0.12386301 -0.27617042 -343.9273 0 1382900 -343.9273 -343.9273 -0.067010357 -0.070827794 -0.016910983 -0.11329229 -343.9273 0 1383000 -343.9273 -343.9273 -0.00017916184 -0.0034660153 0.0042769022 -0.0013483725 -343.9273 0 1383100 -343.9273 -343.9273 1.9127588e-08 5.7245736e-08 1.7072591e-07 -1.7058888e-07 -343.9273 0 1383200 -343.9273 -343.9273 3.4204206e-10 -1.9919132e-09 2.5086617e-09 5.0937773e-10 -343.9273 0 1383216 -343.9273 -343.9273 -3.6992714e-09 -7.2870533e-10 -9.2595503e-09 -1.1095585e-09 -343.9273 0 Loop time of 21.2075 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 = -343.924370767 -343.927295916 -343.927295916 Force two-norm initial, final = 0.968763 1.50402e-11 Force max component initial, final = 0.873336 1.13783e-11 Final line search alpha, max atom move = 1 1.13783e-11 Iterations, force evaluations = 991 1982 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.607 | 18.607 | 18.607 | 0.0 | 87.74 Neigh | 1.0797 | 1.0797 | 1.0797 | 0.0 | 5.09 Comm | 0.43636 | 0.43636 | 0.43636 | 0.0 | 2.06 Output | 0.00038266 | 0.00038266 | 0.00038266 | 0.0 | 0.00 Modify | 0.022492 | 0.022492 | 0.022492 | 0.0 | 0.11 Other | | 1.062 | | | 5.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5708 ave 5708 max 5708 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35752 ave 35752 max 35752 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35752 Ave neighs/atom = 308.207 Neighbor list builds = 135 Dangerous builds = 82 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1383216 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1383216 -344.03862 -344.03862 -184.52247 324.91132 -52.534396 -825.94432 -344.03862 0 1383300 -344.0426 -344.0426 -7.9908467 -8.900473 -2.0786403 -12.993427 -344.0426 0 1383400 -344.04265 -344.04265 0.7679512 1.1366657 6.0907024 -4.9235145 -344.04265 0 1383500 -344.04265 -344.04265 1.4934166 2.9471117 3.1927567 -1.6596187 -344.04265 0 1383600 -344.04265 -344.04265 0.45205649 1.2797651 1.0324921 -0.95608775 -344.04265 0 1383700 -344.04265 -344.04265 -0.024309676 -0.018237898 -0.006575354 -0.048115776 -344.04265 0 1383783 -344.04265 -344.04265 0.0012206636 0.0015372984 0.0025682817 -0.00044358912 -344.04265 0 Loop time of 12.5784 on 1 procs for 567 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -344.03861746 -344.042652397 -344.042652397 Force two-norm initial, final = 1.1284 5.54532e-06 Force max component initial, final = 1.01486 3.15522e-06 Final line search alpha, max atom move = 1 3.15522e-06 Iterations, force evaluations = 567 1134 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.833 | 10.833 | 10.833 | 0.0 | 86.12 Neigh | 0.85311 | 0.85311 | 0.85311 | 0.0 | 6.78 Comm | 0.36244 | 0.36244 | 0.36244 | 0.0 | 2.88 Output | 0.00018358 | 0.00018358 | 0.00018358 | 0.0 | 0.00 Modify | 0.0011814 | 0.0011814 | 0.0011814 | 0.0 | 0.01 Other | | 0.5287 | | | 4.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5716 ave 5716 max 5716 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35775 ave 35775 max 35775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35775 Ave neighs/atom = 308.405 Neighbor list builds = 136 Dangerous builds = 78 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1383783 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1383783 -344.16634 -344.16634 -217.04452 325.05992 -59.313872 -916.8796 -344.16634 0 1383800 -344.17048 -344.17048 -18.16802 20.423955 -86.720088 11.792073 -344.17048 0 1383900 -344.17135 -344.17135 -5.2084233 -4.665646 -1.6850011 -9.2746229 -344.17135 0 1384000 -344.17137 -344.17137 0.35240985 0.28500907 2.1789342 -1.4067137 -344.17137 0 1384100 -344.17137 -344.17137 -0.96489612 -0.093650605 -1.4440474 -1.3569904 -344.17137 0 1384200 -344.17137 -344.17137 0.041275643 0.07071393 0.012506668 0.040606329 -344.17137 0 1384300 -344.17137 -344.17137 0.065910558 0.033683253 0.057420799 0.10662762 -344.17137 0 1384400 -344.17137 -344.17137 0.11484184 0.14694305 0.070098468 0.12748401 -344.17137 0 1384500 -344.17137 -344.17137 0.0052863415 0.0016969644 -0.0042376217 0.018399682 -344.17137 0 1384507 -344.17137 -344.17137 0.00014821023 -0.0069745935 -0.0035587097 0.010977934 -344.17137 0 Loop time of 15.7101 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 = -344.166339334 -344.171374954 -344.171374954 Force two-norm initial, final = 1.23765 4.09207e-05 Force max component initial, final = 1.12632 1.34871e-05 Final line search alpha, max atom move = 1 1.34871e-05 Iterations, force evaluations = 724 1448 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.737 | 13.737 | 13.737 | 0.0 | 87.44 Neigh | 0.86846 | 0.86846 | 0.86846 | 0.0 | 5.53 Comm | 0.25284 | 0.25284 | 0.25284 | 0.0 | 1.61 Output | 0.00029016 | 0.00029016 | 0.00029016 | 0.0 | 0.00 Modify | 0.021945 | 0.021945 | 0.021945 | 0.0 | 0.14 Other | | 0.8294 | | | 5.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5716 ave 5716 max 5716 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35791 ave 35791 max 35791 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35791 Ave neighs/atom = 308.543 Neighbor list builds = 127 Dangerous builds = 77 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1384507 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1384507 -344.30176 -344.30176 -226.41399 332.87216 -58.040022 -954.07412 -344.30176 0 1384600 -344.30728 -344.30728 -5.9932677 -4.6547372 -3.0076097 -10.317456 -344.30728 0 1384700 -344.30734 -344.30734 0.33789361 5.4517686 0.52127154 -4.9593593 -344.30734 0 1384800 -344.30734 -344.30734 0.46715207 0.49370417 0.23258096 0.67517108 -344.30734 0 1384900 -344.30734 -344.30734 0.24812919 0.17093101 0.51967842 0.053778127 -344.30734 0 1385000 -344.30734 -344.30734 -0.014123448 -0.011358797 -0.015665594 -0.015345952 -344.30734 0 1385100 -344.30734 -344.30734 -0.0067412913 -0.0017022361 -0.0026395394 -0.015882099 -344.30734 0 1385200 -344.30734 -344.30734 -0.0010850435 0.0020430324 0.0012468612 -0.0065450241 -344.30734 0 1385300 -344.30734 -344.30734 -3.301599e-07 -2.56447e-06 2.2280623e-06 -6.54072e-07 -344.30734 0 1385400 -344.30734 -344.30734 4.3365242e-09 3.7169268e-08 8.4872551e-08 -1.0903225e-07 -344.30734 0 1385466 -344.30734 -344.30734 -6.5656719e-10 -3.0326108e-09 2.0570875e-09 -9.9417824e-10 -344.30734 0 Loop time of 20.483 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 = -344.301755844 -344.307340158 -344.307340158 Force two-norm initial, final = 1.2859 7.53593e-12 Force max component initial, final = 1.17169 3.72237e-12 Final line search alpha, max atom move = 1 3.72237e-12 Iterations, force evaluations = 959 1918 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.388 | 18.388 | 18.388 | 0.0 | 89.77 Neigh | 0.65268 | 0.65268 | 0.65268 | 0.0 | 3.19 Comm | 0.22433 | 0.22433 | 0.22433 | 0.0 | 1.10 Output | 0.00032949 | 0.00032949 | 0.00032949 | 0.0 | 0.00 Modify | 0.022469 | 0.022469 | 0.022469 | 0.0 | 0.11 Other | | 1.196 | | | 5.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5716 ave 5716 max 5716 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35810 ave 35810 max 35810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35810 Ave neighs/atom = 308.707 Neighbor list builds = 100 Dangerous builds = 57 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1385466 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1385466 -344.43721 -344.43721 -212.81689 323.81596 -42.91753 -919.34909 -344.43721 0 1385500 -344.44219 -344.44219 4.0622453 -26.764238 35.028136 3.9228382 -344.44219 0 1385600 -344.44263 -344.44263 -9.0686101 -15.242724 -16.411292 4.448186 -344.44263 0 1385700 -344.44263 -344.44263 -3.725293 -7.0337617 -4.7351418 0.59302445 -344.44263 0 1385800 -344.44264 -344.44264 -0.014437103 -0.52293247 -1.0443679 1.523989 -344.44264 0 1385900 -344.44264 -344.44264 -0.13866757 0.048717571 -0.35856827 -0.10615202 -344.44264 0 1386000 -344.44264 -344.44264 -0.5364422 -0.46671604 -0.77316966 -0.36944089 -344.44264 0 1386100 -344.44264 -344.44264 -0.0047226818 -0.028283665 -0.00089069884 0.015006319 -344.44264 0 1386200 -344.44264 -344.44264 5.5698719e-05 5.530921e-05 5.2373768e-05 5.9413179e-05 -344.44264 0 1386300 -344.44264 -344.44264 3.0472627e-08 -3.2263289e-07 -1.5084765e-07 5.6489843e-07 -344.44264 0 1386324 -344.44264 -344.44264 -2.5110519e-07 -1.6732144e-07 -3.2151945e-07 -2.6447469e-07 -344.44264 0 Loop time of 18.3339 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 = -344.437208074 -344.442635504 -344.442635504 Force two-norm initial, final = 1.2413 5.52434e-10 Force max component initial, final = 1.12873 3.94679e-10 Final line search alpha, max atom move = 1 3.94679e-10 Iterations, force evaluations = 858 1716 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.49 | 16.49 | 16.49 | 0.0 | 89.94 Neigh | 0.63441 | 0.63441 | 0.63441 | 0.0 | 3.46 Comm | 0.38485 | 0.38485 | 0.38485 | 0.0 | 2.10 Output | 0.00032449 | 0.00032449 | 0.00032449 | 0.0 | 0.00 Modify | 0.0017648 | 0.0017648 | 0.0017648 | 0.0 | 0.01 Other | | 0.8229 | | | 4.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5708 ave 5708 max 5708 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35822 ave 35822 max 35822 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35822 Ave neighs/atom = 308.81 Neighbor list builds = 88 Dangerous builds = 51 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1386324 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1386324 -344.56283 -344.56283 -203.14762 274.13428 -27.554376 -856.02277 -344.56283 0 1386400 -344.56736 -344.56736 29.563955 26.040635 23.282114 39.369115 -344.56736 0 1386500 -344.5675 -344.5675 9.0553847 16.106616 11.796688 -0.73715 -344.5675 0 1386600 -344.56751 -344.56751 1.9657978 0.023671799 1.2966551 4.5770664 -344.56751 0 1386700 -344.56751 -344.56751 0.23062069 0.14574674 0.03552849 0.51058684 -344.56751 0 1386800 -344.56751 -344.56751 -0.80159332 -0.25487882 0.30548364 -2.4553848 -344.56751 0 1386900 -344.56751 -344.56751 0.0092973417 0.016340729 0.01043154 0.0011197562 -344.56751 0 1387000 -344.56751 -344.56751 -7.1289274e-05 -0.00022876004 -0.00012786452 0.00014275673 -344.56751 0 1387100 -344.56751 -344.56751 -6.5809934e-07 -9.0965742e-07 -3.6444346e-07 -7.0019715e-07 -344.56751 0 1387127 -344.56751 -344.56751 1.6173156e-06 1.6095117e-06 7.7016658e-07 2.4722686e-06 -344.56751 0 Loop time of 18.4228 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 = -344.562825999 -344.56751106 -344.56751106 Force two-norm initial, final = 1.14397 3.75475e-09 Force max component initial, final = 1.0507 3.03499e-09 Final line search alpha, max atom move = 1 3.03499e-09 Iterations, force evaluations = 803 1606 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.382 | 15.382 | 15.382 | 0.0 | 83.50 Neigh | 1.8377 | 1.8377 | 1.8377 | 0.0 | 9.98 Comm | 0.26817 | 0.26817 | 0.26817 | 0.0 | 1.46 Output | 0.00030756 | 0.00030756 | 0.00030756 | 0.0 | 0.00 Modify | 0.02218 | 0.02218 | 0.02218 | 0.0 | 0.12 Other | | 0.9123 | | | 4.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5716 ave 5716 max 5716 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35842 ave 35842 max 35842 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35842 Ave neighs/atom = 308.983 Neighbor list builds = 248 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 : 1387127 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1387127 -344.66788 -344.66788 -166.43637 200.53503 2.2638144 -702.10796 -344.66788 0 1387200 -344.67103 -344.67103 7.2317618 20.665818 -3.5419025 4.5713699 -344.67103 0 1387300 -344.67113 -344.67113 -0.0099434806 -0.24223197 2.9142486 -2.7018471 -344.67113 0 1387400 -344.67113 -344.67113 -1.8475039 -0.61206735 -1.5597754 -3.3706689 -344.67113 0 1387500 -344.67113 -344.67113 0.94354955 1.0801126 -0.51981451 2.2703505 -344.67113 0 1387600 -344.67113 -344.67113 -0.0084931854 0.35400274 -0.54409769 0.16461539 -344.67113 0 1387700 -344.67113 -344.67113 0.058409897 0.08115855 -0.13115534 0.22522648 -344.67113 0 1387800 -344.67113 -344.67113 0.0099186495 0.023067592 0.011255452 -0.0045670958 -344.67113 0 1387900 -344.67113 -344.67113 -0.00023838195 -0.0018843882 -0.0018127785 0.0029820208 -344.67113 0 1387929 -344.67113 -344.67113 8.9573969e-06 -2.530547e-05 3.9862934e-05 1.2314727e-05 -344.67113 0 Loop time of 17.0677 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 = -344.667878079 -344.671131247 -344.671131247 Force two-norm initial, final = 0.930377 9.29105e-08 Force max component initial, final = 0.861579 4.891e-08 Final line search alpha, max atom move = 1 4.891e-08 Iterations, force evaluations = 802 1604 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.108 | 15.108 | 15.108 | 0.0 | 88.52 Neigh | 0.57363 | 0.57363 | 0.57363 | 0.0 | 3.36 Comm | 0.34834 | 0.34834 | 0.34834 | 0.0 | 2.04 Output | 0.00028682 | 0.00028682 | 0.00028682 | 0.0 | 0.00 Modify | 0.042494 | 0.042494 | 0.042494 | 0.0 | 0.25 Other | | 0.9952 | | | 5.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5716 ave 5716 max 5716 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35862 ave 35862 max 35862 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35862 Ave neighs/atom = 309.155 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 : 1387929 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1387929 -344.74195 -344.74195 -110.59092 106.52799 37.980245 -476.281 -344.74195 0 1388000 -344.74347 -344.74347 11.392896 14.760165 6.5357257 12.882797 -344.74347 0 1388100 -344.74351 -344.74351 0.71789621 -5.6061313 7.2386859 0.52113402 -344.74351 0 1388200 -344.74351 -344.74351 -0.2447992 -0.45895201 0.22795072 -0.50339631 -344.74351 0 1388300 -344.74351 -344.74351 -0.013789604 -0.080780184 0.25619632 -0.21678495 -344.74351 0 1388400 -344.74351 -344.74351 0.0041989928 -0.0032245316 0.0058241483 0.0099973617 -344.74351 0 1388500 -344.74351 -344.74351 3.9497148e-05 4.5900791e-05 1.4733261e-05 5.7857394e-05 -344.74351 0 1388600 -344.74351 -344.74351 1.4002374e-08 -5.1239809e-08 -2.1847797e-07 3.117249e-07 -344.74351 0 1388646 -344.74351 -344.74351 -5.3583887e-09 -8.4750696e-09 3.8845706e-10 -7.9885537e-09 -344.74351 0 Loop time of 15.1021 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 = -344.741945933 -344.743506171 -344.743506171 Force two-norm initial, final = 0.62591 2.13225e-11 Force max component initial, final = 0.584347 1.03956e-11 Final line search alpha, max atom move = 1 1.03956e-11 Iterations, force evaluations = 717 1434 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.686 | 13.686 | 13.686 | 0.0 | 90.62 Neigh | 0.4248 | 0.4248 | 0.4248 | 0.0 | 2.81 Comm | 0.18225 | 0.18225 | 0.18225 | 0.0 | 1.21 Output | 0.00026274 | 0.00026274 | 0.00026274 | 0.0 | 0.00 Modify | 0.0015056 | 0.0015056 | 0.0015056 | 0.0 | 0.01 Other | | 0.8072 | | | 5.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5716 ave 5716 max 5716 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35870 ave 35870 max 35870 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35870 Ave neighs/atom = 309.224 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 : 1388646 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1388646 -344.77672 -344.77672 -55.133993 -8.1490783 69.432239 -226.68514 -344.77672 0 1388700 -344.77708 -344.77708 -2.4938924 1.3909565 3.3124892 -12.185123 -344.77708 0 1388800 -344.77709 -344.77709 1.023488 0.73546893 2.2032667 0.13172851 -344.77709 0 1388900 -344.77709 -344.77709 -0.29065807 -0.34746668 -0.18432379 -0.34018375 -344.77709 0 1389000 -344.77709 -344.77709 -0.0046705457 0.0051695974 -0.0087115129 -0.010469722 -344.77709 0 1389100 -344.77709 -344.77709 -0.024792611 0.021509229 -0.023716712 -0.072170348 -344.77709 0 1389122 -344.77709 -344.77709 -0.031075316 -0.035421903 -0.016408739 -0.041395305 -344.77709 0 Loop time of 10.31 on 1 procs for 476 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -344.776719376 -344.777094756 -344.777094756 Force two-norm initial, final = 0.303538 7.00489e-05 Force max component initial, final = 0.278085 5.07839e-05 Final line search alpha, max atom move = 1 5.07839e-05 Iterations, force evaluations = 476 952 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.1682 | 9.1682 | 9.1682 | 0.0 | 88.93 Neigh | 0.41937 | 0.41937 | 0.41937 | 0.0 | 4.07 Comm | 0.15574 | 0.15574 | 0.15574 | 0.0 | 1.51 Output | 0.00018501 | 0.00018501 | 0.00018501 | 0.0 | 0.00 Modify | 0.00106 | 0.00106 | 0.00106 | 0.0 | 0.01 Other | | 0.5654 | | | 5.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5716 ave 5716 max 5716 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35866 ave 35866 max 35866 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35866 Ave neighs/atom = 309.19 Neighbor list builds = 56 Dangerous builds = 31 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1389122 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1389122 -344.76894 -344.76894 8.317393 -134.09112 105.73952 53.303773 -344.76894 0 1389200 -344.76901 -344.76901 1.0237215 2.4257459 1.9882382 -1.3428197 -344.76901 0 1389300 -344.76901 -344.76901 2.7807584 0.83466951 -0.53787597 8.0454816 -344.76901 0 1389400 -344.76901 -344.76901 0.26500944 0.31502382 0.21722427 0.26278025 -344.76901 0 1389500 -344.76901 -344.76901 -0.0098976092 -0.079465736 0.020006244 0.029766664 -344.76901 0 1389597 -344.76901 -344.76901 0.00018637741 0.00015561291 -0.00016588576 0.00056940509 -344.76901 0 Loop time of 10.407 on 1 procs for 475 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 = -344.768940871 -344.769013308 -344.769013308 Force two-norm initial, final = 0.222209 1.05956e-06 Force max component initial, final = 0.164486 6.98462e-07 Final line search alpha, max atom move = 1 6.98462e-07 Iterations, force evaluations = 475 950 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.5679 | 9.5679 | 9.5679 | 0.0 | 91.94 Neigh | 0.13531 | 0.13531 | 0.13531 | 0.0 | 1.30 Comm | 0.14532 | 0.14532 | 0.14532 | 0.0 | 1.40 Output | 0.00013709 | 0.00013709 | 0.00013709 | 0.0 | 0.00 Modify | 0.0010068 | 0.0010068 | 0.0010068 | 0.0 | 0.01 Other | | 0.5574 | | | 5.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5724 ave 5724 max 5724 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35858 ave 35858 max 35858 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35858 Ave neighs/atom = 309.121 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 : 1389597 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1389597 -344.72155 -344.72155 83.283738 -228.65941 138.7807 339.72992 -344.72155 0 1389600 -344.72167 -344.72167 14.211593 -24.828393 -150.77935 218.24252 -344.72167 0 1389700 -344.72231 -344.72231 -3.2161339 -4.1037514 -4.425427 -1.1192234 -344.72231 0 1389800 -344.72232 -344.72232 0.77922848 0.7757874 0.64918141 0.91271664 -344.72232 0 1389900 -344.72232 -344.72232 0.087663016 0.16487631 0.096467169 0.0016455697 -344.72232 0 1390000 -344.72232 -344.72232 0.0066416398 0.17038888 -0.06521614 -0.085247817 -344.72232 0 1390100 -344.72232 -344.72232 0.073344169 0.18845683 -0.00039974353 0.031975423 -344.72232 0 1390200 -344.72232 -344.72232 0.041741125 0.038128222 0.077419542 0.0096756103 -344.72232 0 1390300 -344.72232 -344.72232 -0.0077942832 -0.012896264 -0.017890096 0.0074035096 -344.72232 0 1390367 -344.72232 -344.72232 -1.957085e-06 -2.977364e-05 7.9228633e-05 -5.5326248e-05 -344.72232 0 Loop time of 17.0305 on 1 procs for 770 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 = -344.721552754 -344.722318784 -344.722318784 Force two-norm initial, final = 0.544006 2.02245e-07 Force max component initial, final = 0.416742 9.71857e-08 Final line search alpha, max atom move = 1 9.71857e-08 Iterations, force evaluations = 770 1540 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.601 | 15.601 | 15.601 | 0.0 | 91.61 Neigh | 0.32385 | 0.32385 | 0.32385 | 0.0 | 1.90 Comm | 0.37506 | 0.37506 | 0.37506 | 0.0 | 2.20 Output | 0.0002811 | 0.0002811 | 0.0002811 | 0.0 | 0.00 Modify | 0.0016625 | 0.0016625 | 0.0016625 | 0.0 | 0.01 Other | | 0.7286 | | | 4.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5724 ave 5724 max 5724 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35874 ave 35874 max 35874 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35874 Ave neighs/atom = 309.259 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 : 1390367 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1390367 -344.64277 -344.64277 129.63 -322.47322 164.70851 546.65472 -344.64277 0 1390400 -344.64458 -344.64458 -4.5155857 69.784221 -22.703034 -60.627944 -344.64458 0 1390500 -344.64471 -344.64471 7.882158 -0.50401251 12.53374 11.616746 -344.64471 0 1390600 -344.64471 -344.64471 1.1614864 1.6234721 1.101973 0.75901419 -344.64471 0 1390700 -344.64471 -344.64471 0.25421708 0.17921688 0.6676068 -0.084172443 -344.64471 0 1390800 -344.64471 -344.64471 -0.0013490282 -0.010977038 0.031179898 -0.024249945 -344.64471 0 1390900 -344.64471 -344.64471 -0.0035643305 -0.0012197559 -0.0067142512 -0.0027589843 -344.64471 0 1391000 -344.64471 -344.64471 -0.0015903775 -0.00038547805 -0.0027421725 -0.001643482 -344.64471 0 1391087 -344.64471 -344.64471 2.4651591e-05 0.00013391674 0.00041764524 -0.00047760721 -344.64471 0 Loop time of 16.2206 on 1 procs for 720 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 = -344.642769779 -344.644709632 -344.644709632 Force two-norm initial, final = 0.828483 8.05844e-07 Force max component initial, final = 0.670632 5.8586e-07 Final line search alpha, max atom move = 1 5.8586e-07 Iterations, force evaluations = 720 1440 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.586 | 14.586 | 14.586 | 0.0 | 89.92 Neigh | 0.5012 | 0.5012 | 0.5012 | 0.0 | 3.09 Comm | 0.35041 | 0.35041 | 0.35041 | 0.0 | 2.16 Output | 0.00026584 | 0.00026584 | 0.00026584 | 0.0 | 0.00 Modify | 0.021935 | 0.021935 | 0.021935 | 0.0 | 0.14 Other | | 0.7608 | | | 4.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5732 ave 5732 max 5732 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35890 ave 35890 max 35890 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35890 Ave neighs/atom = 309.397 Neighbor list builds = 89 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 : 1391087 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1391087 -344.54318 -344.54318 175.31302 -375.95287 179.07471 722.81722 -344.54318 0 1391100 -344.54566 -344.54566 -62.254815 19.015351 -285.85447 80.074676 -344.54566 0 1391200 -344.54631 -344.54631 -2.9943021 -0.58277062 -6.5156891 -1.8844467 -344.54631 0 1391300 -344.54632 -344.54632 1.0709162 1.5010139 1.8651461 -0.15341139 -344.54632 0 1391400 -344.54632 -344.54632 -1.3297788 -1.0280174 -1.2448807 -1.7164384 -344.54632 0 1391500 -344.54632 -344.54632 -0.085355031 -0.11900097 0.014443186 -0.15150731 -344.54632 0 1391600 -344.54632 -344.54632 -0.10259806 -0.18675813 -0.079976445 -0.041059606 -344.54632 0 1391700 -344.54632 -344.54632 -0.017079124 -0.017130647 -0.070154424 0.036047699 -344.54632 0 1391800 -344.54632 -344.54632 -0.076934997 -0.074799492 -0.075305682 -0.080699817 -344.54632 0 1391900 -344.54632 -344.54632 -0.0011009566 -0.0019505566 -0.00017693203 -0.0011753812 -344.54632 0 1391955 -344.54632 -344.54632 0.00032441992 0.00028845647 0.00038469491 0.00030010837 -344.54632 0 Loop time of 19.3054 on 1 procs for 868 steps with 116 atoms 95.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -344.543175128 -344.546319161 -344.546319161 Force two-norm initial, final = 1.05437 7.13575e-07 Force max component initial, final = 0.886868 4.72022e-07 Final line search alpha, max atom move = 1 4.72022e-07 Iterations, force evaluations = 868 1736 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.662 | 17.662 | 17.662 | 0.0 | 91.48 Neigh | 0.3981 | 0.3981 | 0.3981 | 0.0 | 2.06 Comm | 0.30817 | 0.30817 | 0.30817 | 0.0 | 1.60 Output | 0.0003252 | 0.0003252 | 0.0003252 | 0.0 | 0.00 Modify | 0.0018885 | 0.0018885 | 0.0018885 | 0.0 | 0.01 Other | | 0.9354 | | | 4.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5724 ave 5724 max 5724 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35878 ave 35878 max 35878 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35878 Ave neighs/atom = 309.293 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 : 1391955 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1391955 -344.4341 -344.4341 181.51356 -412.35316 178.38716 778.50667 -344.4341 0 1392000 -344.43759 -344.43759 1.0425104 7.1652028 -26.678061 22.640389 -344.43759 0 1392100 -344.4378 -344.4378 -0.98658245 1.4742396 1.3966821 -5.8306691 -344.4378 0 1392200 -344.43781 -344.43781 5.0434056 3.084829 4.3022039 7.743184 -344.43781 0 1392300 -344.43781 -344.43781 -0.66778341 -2.3074846 0.84750362 -0.54336921 -344.43781 0 1392400 -344.43781 -344.43781 0.25587027 0.37441198 0.03657375 0.35662506 -344.43781 0 1392500 -344.43781 -344.43781 -0.017808981 -0.072753362 0.00099186673 0.018334554 -344.43781 0 1392597 -344.43781 -344.43781 -0.002654549 -0.0025312378 0.010578087 -0.016010496 -344.43781 0 Loop time of 14.6598 on 1 procs for 642 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 = -344.434101889 -344.437812294 -344.437812294 Force two-norm initial, final = 1.1379 2.47934e-05 Force max component initial, final = 0.955376 1.96453e-05 Final line search alpha, max atom move = 1 1.96453e-05 Iterations, force evaluations = 642 1284 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.951 | 12.951 | 12.951 | 0.0 | 88.34 Neigh | 0.64673 | 0.64673 | 0.64673 | 0.0 | 4.41 Comm | 0.35227 | 0.35227 | 0.35227 | 0.0 | 2.40 Output | 0.00021839 | 0.00021839 | 0.00021839 | 0.0 | 0.00 Modify | 0.001416 | 0.001416 | 0.001416 | 0.0 | 0.01 Other | | 0.7085 | | | 4.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5724 ave 5724 max 5724 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35838 ave 35838 max 35838 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35838 Ave neighs/atom = 308.948 Neighbor list builds = 90 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 : 1392597 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1392597 -344.32483 -344.32483 188.95539 -396.05906 161.62394 801.30128 -344.32483 0 1392600 -344.32546 -344.32546 30.261736 21.126965 -512.2902 581.94844 -344.32546 0 1392700 -344.32856 -344.32856 -18.947877 -34.936912 -3.6425462 -18.264172 -344.32856 0 1392800 -344.3286 -344.3286 -7.7930237 -10.68993 -7.3422129 -5.3469286 -344.3286 0 1392900 -344.3286 -344.3286 0.073096408 -0.25830537 0.071389209 0.40620539 -344.3286 0 1393000 -344.3286 -344.3286 -0.37852986 -0.23166458 -0.54906081 -0.35486421 -344.3286 0 1393100 -344.3286 -344.3286 -0.090302901 0.06760718 -0.10657788 -0.231938 -344.3286 0 1393200 -344.3286 -344.3286 0.082815106 0.17954421 0.090250874 -0.021349766 -344.3286 0 1393300 -344.3286 -344.3286 -0.2245497 0.36737095 -0.60314397 -0.43787608 -344.3286 0 1393400 -344.3286 -344.3286 0.078261289 0.047128779 0.083093414 0.10456167 -344.3286 0 1393500 -344.3286 -344.3286 0.0010708105 0.00045427645 0.0016715203 0.0010866347 -344.3286 0 1393569 -344.3286 -344.3286 -2.105008e-05 -0.00014879283 0.00017857669 -9.2934098e-05 -344.3286 0 Loop time of 21.9639 on 1 procs for 972 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 = -344.32483262 -344.328601062 -344.328601062 Force two-norm initial, final = 1.15008 6.56899e-07 Force max component initial, final = 0.983546 2.19209e-07 Final line search alpha, max atom move = 1 2.19209e-07 Iterations, force evaluations = 972 1944 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.484 | 19.484 | 19.484 | 0.0 | 88.71 Neigh | 1.0709 | 1.0709 | 1.0709 | 0.0 | 4.88 Comm | 0.36198 | 0.36198 | 0.36198 | 0.0 | 1.65 Output | 0.0003469 | 0.0003469 | 0.0003469 | 0.0 | 0.00 Modify | 0.022577 | 0.022577 | 0.022577 | 0.0 | 0.10 Other | | 1.024 | | | 4.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5716 ave 5716 max 5716 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35811 ave 35811 max 35811 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35811 Ave neighs/atom = 308.716 Neighbor list builds = 134 Dangerous builds = 74 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1393569 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1393569 -344.2234 -344.2234 168.99907 -376.84125 143.81206 740.02639 -344.2234 0 1393600 -344.22639 -344.22639 -5.3040778 -26.396265 -25.136984 35.621015 -344.22639 0 1393700 -344.22663 -344.22663 -3.0508328 -11.818757 5.5249422 -2.8586834 -344.22663 0 1393800 -344.22663 -344.22663 0.86879911 0.68007008 1.0241945 0.90213273 -344.22663 0 1393900 -344.22663 -344.22663 0.47358831 0.30539438 0.40040438 0.71496618 -344.22663 0 1394000 -344.22663 -344.22663 -0.0037989755 0.32232256 0.26678265 -0.60050214 -344.22663 0 1394100 -344.22663 -344.22663 -0.025954249 -0.016721278 0.00036273049 -0.061504201 -344.22663 0 1394200 -344.22663 -344.22663 -0.012302399 -0.010523345 0.0061806825 -0.032564534 -344.22663 0 1394300 -344.22663 -344.22663 0.00020586295 -0.0028855766 0.0016071238 0.0018960417 -344.22663 0 1394400 -344.22663 -344.22663 0.00015175899 0.00011980369 0.00016992391 0.00016554937 -344.22663 0 1394500 -344.22663 -344.22663 -1.1385992e-07 7.242734e-07 -2.728736e-06 1.6628828e-06 -344.22663 0 1394562 -344.22663 -344.22663 -2.0903001e-08 4.407026e-08 4.6754989e-08 -1.5353425e-07 -344.22663 0 Loop time of 22.1498 on 1 procs for 993 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 = -344.223398299 -344.226631213 -344.226631213 Force two-norm initial, final = 1.06762 2.1543e-10 Force max component initial, final = 0.908529 1.88473e-10 Final line search alpha, max atom move = 1 1.88473e-10 Iterations, force evaluations = 993 1986 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.125 | 20.125 | 20.125 | 0.0 | 90.86 Neigh | 0.65948 | 0.65948 | 0.65948 | 0.0 | 2.98 Comm | 0.4952 | 0.4952 | 0.4952 | 0.0 | 2.24 Output | 0.00038147 | 0.00038147 | 0.00038147 | 0.0 | 0.00 Modify | 0.002219 | 0.002219 | 0.002219 | 0.0 | 0.01 Other | | 0.8678 | | | 3.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5724 ave 5724 max 5724 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35811 ave 35811 max 35811 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35811 Ave neighs/atom = 308.716 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 : 1394562 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1394562 -344.13561 -344.13561 156.83567 -320.87104 127.55804 663.82003 -344.13561 0 1394600 -344.13796 -344.13796 -9.6361676 -7.5526984 -7.2928023 -14.063002 -344.13796 0 1394700 -344.13813 -344.13813 8.4564586 4.5809487 10.699803 10.088624 -344.13813 0 1394800 -344.13813 -344.13813 -0.030878129 2.7133526 0.017753851 -2.8237408 -344.13813 0 1394900 -344.13813 -344.13813 -0.10065544 0.78573013 0.89447637 -1.9821728 -344.13813 0 1395000 -344.13813 -344.13813 0.044075785 -0.62689707 -0.040361944 0.79948637 -344.13813 0 1395014 -344.13813 -344.13813 0.049850278 0.072374838 0.042088597 0.035087399 -344.13813 0 Loop time of 10.8373 on 1 procs for 452 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 = -344.135612319 -344.138134563 -344.138134563 Force two-norm initial, final = 0.947027 0.000132252 Force max component initial, final = 0.81513 8.89049e-05 Final line search alpha, max atom move = 1 8.89049e-05 Iterations, force evaluations = 452 904 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.4139 | 9.4139 | 9.4139 | 0.0 | 86.87 Neigh | 0.81678 | 0.81678 | 0.81678 | 0.0 | 7.54 Comm | 0.17489 | 0.17489 | 0.17489 | 0.0 | 1.61 Output | 0.00017548 | 0.00017548 | 0.00017548 | 0.0 | 0.00 Modify | 0.001013 | 0.001013 | 0.001013 | 0.0 | 0.01 Other | | 0.4305 | | | 3.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5724 ave 5724 max 5724 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35798 ave 35798 max 35798 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35798 Ave neighs/atom = 308.603 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 : 1395014 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1395014 -344.06561 -344.06561 121.99851 -258.3261 97.752285 526.56934 -344.06561 0 1395100 -344.06719 -344.06719 -2.9707267 -0.34937841 -5.9627402 -2.6000615 -344.06719 0 1395200 -344.0672 -344.0672 0.035398749 -0.066079558 0.059779774 0.11249603 -344.0672 0 1395300 -344.0672 -344.0672 -0.040338278 1.3119946 -0.84979604 -0.58321341 -344.0672 0 1395400 -344.0672 -344.0672 -0.016343858 -0.060243342 0.24536307 -0.2341513 -344.0672 0 1395500 -344.0672 -344.0672 -0.45990467 -0.45866446 -0.4650817 -0.45596785 -344.0672 0 1395600 -344.0672 -344.0672 -0.18334666 -0.28662718 -0.28224435 0.018831552 -344.0672 0 1395700 -344.0672 -344.0672 -0.061893616 -0.11320838 -0.11001746 0.037544998 -344.0672 0 1395800 -344.0672 -344.0672 -0.0016109068 -0.0015289403 -0.0018631783 -0.001440602 -344.0672 0 1395900 -344.0672 -344.0672 -1.1339097e-06 -1.8834771e-05 -6.1638776e-06 2.159692e-05 -344.0672 0 1395951 -344.0672 -344.0672 -8.5866605e-08 -5.944475e-07 4.9842193e-07 -1.6157424e-07 -344.0672 0 Loop time of 20.8787 on 1 procs for 937 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 = -344.065610477 -344.067200563 -344.067200563 Force two-norm initial, final = 0.753037 5.43441e-09 Force max component initial, final = 0.64672 1.15719e-09 Final line search alpha, max atom move = 1 1.15719e-09 Iterations, force evaluations = 937 1874 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.922 | 18.922 | 18.922 | 0.0 | 90.63 Neigh | 0.59649 | 0.59649 | 0.59649 | 0.0 | 2.86 Comm | 0.30109 | 0.30109 | 0.30109 | 0.0 | 1.44 Output | 0.00034642 | 0.00034642 | 0.00034642 | 0.0 | 0.00 Modify | 0.023433 | 0.023433 | 0.023433 | 0.0 | 0.11 Other | | 1.035 | | | 4.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5724 ave 5724 max 5724 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35810 ave 35810 max 35810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35810 Ave neighs/atom = 308.707 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 : 1395951 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1395951 -344.01568 -344.01568 95.223041 -176.0461 69.712346 392.00288 -344.01568 0 1396000 -344.01648 -344.01648 -14.029409 -5.073272 -27.994992 -9.019964 -344.01648 0 1396100 -344.01652 -344.01652 -4.3528167 -10.274752 -3.2721288 0.48843097 -344.01652 0 1396200 -344.01653 -344.01653 1.2840912 -0.62036401 0.97292631 3.4997112 -344.01653 0 1396300 -344.01653 -344.01653 1.381746 1.5966472 1.5479377 1.0006529 -344.01653 0 1396400 -344.01653 -344.01653 0.24333155 0.19198061 0.11200807 0.42600598 -344.01653 0 1396500 -344.01653 -344.01653 0.23016553 0.074876727 0.11244062 0.50317923 -344.01653 0 1396600 -344.01653 -344.01653 0.15430669 0.048846364 0.054257671 0.35981604 -344.01653 0 1396700 -344.01653 -344.01653 -0.011760414 -0.013213267 -0.0053594104 -0.016708564 -344.01653 0 1396800 -344.01653 -344.01653 0.033932303 -0.0016621142 0.0072584242 0.0962006 -344.01653 0 1396807 -344.01653 -344.01653 -0.029084126 -0.051884289 -0.051699364 0.016331276 -344.01653 0 Loop time of 19.2573 on 1 procs for 856 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 = -344.015682023 -344.016525468 -344.016525468 Force two-norm initial, final = 0.550779 9.36872e-05 Force max component initial, final = 0.481517 6.37455e-05 Final line search alpha, max atom move = 1 6.37455e-05 Iterations, force evaluations = 856 1712 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.347 | 17.347 | 17.347 | 0.0 | 90.08 Neigh | 0.55336 | 0.55336 | 0.55336 | 0.0 | 2.87 Comm | 0.32653 | 0.32653 | 0.32653 | 0.0 | 1.70 Output | 0.00038123 | 0.00038123 | 0.00038123 | 0.0 | 0.00 Modify | 0.0019605 | 0.0019605 | 0.0019605 | 0.0 | 0.01 Other | | 1.028 | | | 5.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5724 ave 5724 max 5724 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35806 ave 35806 max 35806 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35806 Ave neighs/atom = 308.672 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 : 1396807 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1396807 -343.98753 -343.98753 44.031143 -104.31791 32.657008 203.75433 -343.98753 0 1396900 -343.98779 -343.98779 -1.3531483 -1.511301 0.02758478 -2.5757287 -343.98779 0 1397000 -343.98779 -343.98779 1.2558012 0.97828792 0.92676347 1.8623521 -343.98779 0 1397100 -343.98779 -343.98779 -0.056931423 -0.51775763 -0.53106598 0.87802934 -343.98779 0 1397200 -343.98779 -343.98779 -0.0020255255 -1.553458 -0.037736398 1.5851179 -343.98779 0 1397300 -343.98779 -343.98779 -0.041767139 -0.12228126 -0.27772282 0.27470266 -343.98779 0 1397400 -343.98779 -343.98779 -0.014841077 0.015623133 -0.00052548866 -0.059620874 -343.98779 0 1397500 -343.98779 -343.98779 -0.0015111314 0.01444014 -0.014871516 -0.0041020184 -343.98779 0 1397557 -343.98779 -343.98779 -0.0022066935 -0.0028390446 -0.00027619757 -0.0035048382 -343.98779 0 Loop time of 16.582 on 1 procs for 750 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 = -343.987525187 -343.987791838 -343.987791838 Force two-norm initial, final = 0.293659 7.95361e-06 Force max component initial, final = 0.25031 4.30531e-06 Final line search alpha, max atom move = 1 4.30531e-06 Iterations, force evaluations = 750 1500 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.065 | 15.065 | 15.065 | 0.0 | 90.85 Neigh | 0.22238 | 0.22238 | 0.22238 | 0.0 | 1.34 Comm | 0.30553 | 0.30553 | 0.30553 | 0.0 | 1.84 Output | 0.00029111 | 0.00029111 | 0.00029111 | 0.0 | 0.00 Modify | 0.0016706 | 0.0016706 | 0.0016706 | 0.0 | 0.01 Other | | 0.9866 | | | 5.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5724 ave 5724 max 5724 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35822 ave 35822 max 35822 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35822 Ave neighs/atom = 308.81 Neighbor list builds = 26 Dangerous builds = 15 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1397557 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1397557 -343.98219 -343.98219 3.5009789 -27.257045 2.237866 35.522116 -343.98219 0 1397600 -343.98221 -343.98221 0.19802045 1.0799608 -0.13943403 -0.3464654 -343.98221 0 1397700 -343.98221 -343.98221 1.3008896 0.82808965 1.5136755 1.5609038 -343.98221 0 1397800 -343.98221 -343.98221 -0.10380743 -0.57179458 0.96389415 -0.70352185 -343.98221 0 1397900 -343.98221 -343.98221 0.30046283 0.098625147 0.36642052 0.43634282 -343.98221 0 1398000 -343.98221 -343.98221 -0.019166789 -0.0094527091 -0.030371003 -0.017676654 -343.98221 0 1398100 -343.98221 -343.98221 1.1425366e-05 0.00011807071 -0.00012733325 4.3538642e-05 -343.98221 0 1398200 -343.98221 -343.98221 7.0037262e-07 5.5151958e-07 9.671505e-08 1.4528832e-06 -343.98221 0 1398300 -343.98221 -343.98221 -2.0942967e-10 8.8811395e-09 -1.1520599e-08 2.0111704e-09 -343.98221 0 1398375 -343.98221 -343.98221 -1.8933281e-09 -3.0290364e-09 -5.3606061e-09 2.7096582e-09 -343.98221 0 Loop time of 17.3116 on 1 procs for 818 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 = -343.982186371 -343.982208754 -343.982208754 Force two-norm initial, final = 0.0591104 9.71163e-12 Force max component initial, final = 0.0436389 6.58551e-12 Final line search alpha, max atom move = 1 6.58551e-12 Iterations, force evaluations = 818 1636 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.039 | 16.039 | 16.039 | 0.0 | 92.65 Neigh | 0.063884 | 0.063884 | 0.063884 | 0.0 | 0.37 Comm | 0.31997 | 0.31997 | 0.31997 | 0.0 | 1.85 Output | 0.00031519 | 0.00031519 | 0.00031519 | 0.0 | 0.00 Modify | 0.00177 | 0.00177 | 0.00177 | 0.0 | 0.01 Other | | 0.887 | | | 5.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5716 ave 5716 max 5716 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35802 ave 35802 max 35802 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35802 Ave neighs/atom = 308.638 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 : 1398375 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1398375 -343.99988 -343.99988 -32.758109 63.168907 -18.970489 -142.47274 -343.99988 0 1398400 -343.99998 -343.99998 2.4453107 27.186014 2.408066 -22.258148 -343.99998 0 1398500 -343.99999 -343.99999 -0.95343314 -7.4686116 -5.136213 9.7445252 -343.99999 0 1398600 -343.99999 -343.99999 -1.2519816 -1.4823266 -1.023549 -1.2500692 -343.99999 0 1398700 -343.99999 -343.99999 -0.49014897 -0.64010732 -0.74783234 -0.082507262 -343.99999 0 1398800 -343.99999 -343.99999 0.12651124 0.13541752 0.011631445 0.23248474 -343.99999 0 1398869 -343.99999 -343.99999 -0.024627416 -0.050440649 0.055546935 -0.078988535 -343.99999 0 Loop time of 10.6668 on 1 procs for 494 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 = -343.999880995 -343.999994307 -343.999994307 Force two-norm initial, final = 0.19861 0.000148871 Force max component initial, final = 0.175029 9.70449e-05 Final line search alpha, max atom move = 0.5 4.85225e-05 Iterations, force evaluations = 494 988 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.4319 | 9.4319 | 9.4319 | 0.0 | 88.42 Neigh | 0.39836 | 0.39836 | 0.39836 | 0.0 | 3.73 Comm | 0.18227 | 0.18227 | 0.18227 | 0.0 | 1.71 Output | 0.00017285 | 0.00017285 | 0.00017285 | 0.0 | 0.00 Modify | 0.0010796 | 0.0010796 | 0.0010796 | 0.0 | 0.01 Other | | 0.653 | | | 6.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5716 ave 5716 max 5716 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35786 ave 35786 max 35786 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35786 Ave neighs/atom = 308.5 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 : 1398869 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1398869 -344.04004 -344.04004 -65.174847 145.53863 -50.012011 -291.05116 -344.04004 0 1398900 -344.0405 -344.0405 14.434556 8.9662299 15.546771 18.790668 -344.0405 0 1399000 -344.04054 -344.04054 -7.9828873 10.49771 -23.939009 -10.507363 -344.04054 0 1399100 -344.04054 -344.04054 0.097410466 0.4451136 0.53113014 -0.68401233 -344.04054 0 1399200 -344.04054 -344.04054 -0.32841228 -0.85069564 -0.94304316 0.80850198 -344.04054 0 1399300 -344.04054 -344.04054 -0.53337499 -0.78469285 0.024317082 -0.83974922 -344.04054 0 1399400 -344.04054 -344.04054 -0.0056694692 -0.0073481519 -0.006448444 -0.0032118116 -344.04054 0 1399500 -344.04054 -344.04054 -0.0036645839 -0.00078221639 -0.0041078539 -0.0061036814 -344.04054 0 1399600 -344.04054 -344.04054 -4.5818519e-05 -0.00017261688 9.4770128e-05 -5.9608807e-05 -344.04054 0 1399700 -344.04054 -344.04054 2.4619265e-07 5.2364643e-07 -1.9122321e-08 2.3405385e-07 -344.04054 0 1399713 -344.04054 -344.04054 -3.6544852e-08 3.516108e-07 -4.8999507e-07 2.8749712e-08 -344.04054 0 Loop time of 17.6652 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 = -344.04003541 -344.040541057 -344.040541057 Force two-norm initial, final = 0.417015 7.44409e-10 Force max component initial, final = 0.357561 6.01944e-10 Final line search alpha, max atom move = 1 6.01944e-10 Iterations, force evaluations = 844 1688 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.183 | 16.183 | 16.183 | 0.0 | 91.61 Neigh | 0.38533 | 0.38533 | 0.38533 | 0.0 | 2.18 Comm | 0.23472 | 0.23472 | 0.23472 | 0.0 | 1.33 Output | 0.00032544 | 0.00032544 | 0.00032544 | 0.0 | 0.00 Modify | 0.0017524 | 0.0017524 | 0.0017524 | 0.0 | 0.01 Other | | 0.8597 | | | 4.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5708 ave 5708 max 5708 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35766 ave 35766 max 35766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35766 Ave neighs/atom = 308.328 Neighbor list builds = 64 Dangerous builds = 34 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1399713 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1399713 -344.10117 -344.10117 -100.38898 217.45706 -76.8747 -441.74929 -344.10117 0 1399800 -344.10231 -344.10231 -6.466148 -14.161971 -3.3737398 -1.8627327 -344.10231 0 1399900 -344.10233 -344.10233 -0.84076336 -1.2702335 -0.86756529 -0.38449131 -344.10233 0 1400000 -344.10233 -344.10233 -0.34106616 0.12072192 -0.28405619 -0.85986423 -344.10233 0 1400100 -344.10233 -344.10233 0.18547733 0.036335252 0.34571524 0.17438149 -344.10233 0 1400200 -344.10233 -344.10233 -0.016461755 -0.027197767 -0.016352912 -0.0058345859 -344.10233 0 1400300 -344.10233 -344.10233 -1.4648881e-05 -9.8248099e-05 -8.2348853e-05 0.00013665031 -344.10233 0 1400315 -344.10233 -344.10233 2.2527489e-05 1.2595269e-05 1.5213938e-05 3.977326e-05 -344.10233 0 Loop time of 13.0195 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 = -344.101166249 -344.102330421 -344.102330421 Force two-norm initial, final = 0.631029 7.88159e-08 Force max component initial, final = 0.542654 4.88611e-08 Final line search alpha, max atom move = 1 4.88611e-08 Iterations, force evaluations = 602 1204 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.559 | 11.559 | 11.559 | 0.0 | 88.78 Neigh | 0.5629 | 0.5629 | 0.5629 | 0.0 | 4.32 Comm | 0.24766 | 0.24766 | 0.24766 | 0.0 | 1.90 Output | 0.000247 | 0.000247 | 0.000247 | 0.0 | 0.00 Modify | 0.0012817 | 0.0012817 | 0.0012817 | 0.0 | 0.01 Other | | 0.6488 | | | 4.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5716 ave 5716 max 5716 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35786 ave 35786 max 35786 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35786 Ave neighs/atom = 308.5 Neighbor list builds = 98 Dangerous builds = 58 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1400315 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1400315 -344.18102 -344.18102 -135.07261 281.19718 -113.45153 -572.96346 -344.18102 0 1400400 -344.18297 -344.18297 12.714027 33.22805 3.6810663 1.2329642 -344.18297 0 1400500 -344.18301 -344.18301 -2.2549726 -2.819896 -1.4863815 -2.4586402 -344.18301 0 1400600 -344.18301 -344.18301 -2.3751597 -2.2750581 -2.1314793 -2.7189416 -344.18301 0 1400700 -344.18301 -344.18301 -0.42690731 -0.32005047 -0.26853468 -0.69213679 -344.18301 0 1400800 -344.18301 -344.18301 0.20760677 -0.3486681 0.18013916 0.79134925 -344.18301 0 1400900 -344.18301 -344.18301 -0.010459921 -0.033072385 -0.0020401002 0.0037327212 -344.18301 0 1401000 -344.18301 -344.18301 -0.0013416087 -0.0031184213 0.0027873028 -0.0036937075 -344.18301 0 1401100 -344.18301 -344.18301 5.9460003e-09 3.4564911e-06 2.7672353e-06 -6.2058883e-06 -344.18301 0 1401122 -344.18301 -344.18301 -1.4008269e-07 -1.1921662e-07 -8.4848066e-08 -2.1618339e-07 -344.18301 0 Loop time of 17.2763 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 = -344.181021944 -344.183012319 -344.183012319 Force two-norm initial, final = 0.820654 5.35923e-10 Force max component initial, final = 0.70375 2.6555e-10 Final line search alpha, max atom move = 1 2.6555e-10 Iterations, force evaluations = 807 1614 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.451 | 15.451 | 15.451 | 0.0 | 89.43 Neigh | 0.7589 | 0.7589 | 0.7589 | 0.0 | 4.39 Comm | 0.27312 | 0.27312 | 0.27312 | 0.0 | 1.58 Output | 0.00029802 | 0.00029802 | 0.00029802 | 0.0 | 0.00 Modify | 0.0017006 | 0.0017006 | 0.0017006 | 0.0 | 0.01 Other | | 0.7916 | | | 4.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5716 ave 5716 max 5716 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35775 ave 35775 max 35775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35775 Ave neighs/atom = 308.405 Neighbor list builds = 116 Dangerous builds = 63 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1401122 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1401122 -344.27641 -344.27641 -150.84078 344.57316 -124.28012 -672.81538 -344.27641 0 1401200 -344.27915 -344.27915 -15.486015 -18.98022 -34.27394 6.7961142 -344.27915 0 1401300 -344.2792 -344.2792 0.88162945 1.3300651 -0.23112346 1.5459467 -344.2792 0 1401400 -344.2792 -344.2792 -0.53505244 -0.68653297 0.64578114 -1.5644055 -344.2792 0 1401500 -344.2792 -344.2792 0.72851909 1.7744046 0.6861692 -0.27501657 -344.2792 0 1401600 -344.2792 -344.2792 0.12979688 0.041293698 0.18082361 0.16727334 -344.2792 0 1401700 -344.2792 -344.2792 0.14240811 0.027913 0.12901373 0.27029762 -344.2792 0 1401800 -344.2792 -344.2792 -0.011104655 -0.0080920118 0.022699113 -0.047921067 -344.2792 0 1401900 -344.2792 -344.2792 0.0034224402 0.0015718884 0.0035524203 0.0051430118 -344.2792 0 1402000 -344.2792 -344.2792 5.8449032e-05 0.00024053336 0.00028522199 -0.00035040825 -344.2792 0 1402100 -344.2792 -344.2792 3.544378e-07 6.7380259e-07 3.6451833e-08 3.5305899e-07 -344.2792 0 1402107 -344.2792 -344.2792 -3.212224e-07 -2.449623e-07 -4.1593097e-07 -3.0277393e-07 -344.2792 0 Loop time of 21.1094 on 1 procs for 985 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -344.276409597 -344.279201032 -344.279201032 Force two-norm initial, final = 0.96951 8.63734e-10 Force max component initial, final = 0.826256 5.10746e-10 Final line search alpha, max atom move = 1 5.10746e-10 Iterations, force evaluations = 985 1970 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.797 | 18.797 | 18.797 | 0.0 | 89.04 Neigh | 0.81652 | 0.81652 | 0.81652 | 0.0 | 3.87 Comm | 0.46477 | 0.46477 | 0.46477 | 0.0 | 2.20 Output | 0.00039625 | 0.00039625 | 0.00039625 | 0.0 | 0.00 Modify | 0.018446 | 0.018446 | 0.018446 | 0.0 | 0.09 Other | | 1.012 | | | 4.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5716 ave 5716 max 5716 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35802 ave 35802 max 35802 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35802 Ave neighs/atom = 308.638 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 : 1402107 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1402107 -344.38238 -344.38238 -174.83831 360.97461 -143.73347 -741.75608 -344.38238 0 1402200 -344.38579 -344.38579 -5.8203426 -3.0383143 -16.048069 1.6253558 -344.38579 0 1402300 -344.38581 -344.38581 0.15162413 -0.16222099 -0.46502127 1.0821146 -344.38581 0 1402400 -344.38581 -344.38581 0.69782454 0.37044825 0.1172015 1.6058239 -344.38581 0 1402500 -344.38581 -344.38581 -0.021367123 0.082798333 0.049908304 -0.196808 -344.38581 0 1402600 -344.38581 -344.38581 0.03001919 0.13787866 0.034513016 -0.08233411 -344.38581 0 1402700 -344.38581 -344.38581 0.083812625 0.13268633 0.13536231 -0.016610764 -344.38581 0 1402800 -344.38581 -344.38581 0.029887208 0.032025397 0.022226775 0.035409452 -344.38581 0 1402871 -344.38581 -344.38581 0.0035364674 0.003846475 0.0040668979 0.0026960293 -344.38581 0 Loop time of 16.1501 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 = -344.382375741 -344.385806226 -344.385806226 Force two-norm initial, final = 1.06017 8.80117e-06 Force max component initial, final = 0.910745 4.99299e-06 Final line search alpha, max atom move = 1 4.99299e-06 Iterations, force evaluations = 764 1528 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.646 | 14.646 | 14.646 | 0.0 | 90.69 Neigh | 0.55337 | 0.55337 | 0.55337 | 0.0 | 3.43 Comm | 0.18566 | 0.18566 | 0.18566 | 0.0 | 1.15 Output | 0.00025487 | 0.00025487 | 0.00025487 | 0.0 | 0.00 Modify | 0.0016668 | 0.0016668 | 0.0016668 | 0.0 | 0.01 Other | | 0.7629 | | | 4.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5716 ave 5716 max 5716 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35826 ave 35826 max 35826 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35826 Ave neighs/atom = 308.845 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 : 1402871 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1402871 -344.49194 -344.49194 -188.73255 371.43019 -163.94271 -773.68512 -344.49194 0 1402900 -344.49535 -344.49535 -11.870074 14.795142 29.888281 -80.293645 -344.49535 0 1403000 -344.49566 -344.49566 -1.0721577 1.0508007 -2.7022695 -1.5650043 -344.49566 0 1403100 -344.49566 -344.49566 -0.2970748 -0.033864594 -0.035277996 -0.82208182 -344.49566 0 1403200 -344.49566 -344.49566 0.063555691 2.2722712 -0.38914824 -1.6924559 -344.49566 0 1403300 -344.49566 -344.49566 0.073771137 0.18647904 0.25241434 -0.21757998 -344.49566 0 1403400 -344.49566 -344.49566 0.2986031 0.27836717 0.1709977 0.44644444 -344.49566 0 1403500 -344.49566 -344.49566 0.12251407 0.095257104 0.11416811 0.15811699 -344.49566 0 1403600 -344.49566 -344.49566 -0.141419 -0.13460303 -0.16839192 -0.12126206 -344.49566 0 1403618 -344.49566 -344.49566 -0.001094584 0.0095553023 -0.00074374912 -0.012095305 -344.49566 0 Loop time of 15.7953 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 = -344.491940859 -344.495661563 -344.495661563 Force two-norm initial, final = 1.10525 4.69201e-05 Force max component initial, final = 0.949748 1.48496e-05 Final line search alpha, max atom move = 1 1.48496e-05 Iterations, force evaluations = 747 1494 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.486 | 14.486 | 14.486 | 0.0 | 91.71 Neigh | 0.31279 | 0.31279 | 0.31279 | 0.0 | 1.98 Comm | 0.28644 | 0.28644 | 0.28644 | 0.0 | 1.81 Output | 0.00027609 | 0.00027609 | 0.00027609 | 0.0 | 0.00 Modify | 0.022025 | 0.022025 | 0.022025 | 0.0 | 0.14 Other | | 0.6876 | | | 4.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5716 ave 5716 max 5716 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35842 ave 35842 max 35842 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35842 Ave neighs/atom = 308.983 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 : 1403618 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1403618 -344.5968 -344.5968 -163.83077 383.18023 -162.05038 -712.62216 -344.5968 0 1403700 -344.60009 -344.60009 42.705614 47.336541 41.350034 39.430268 -344.60009 0 1403800 -344.60014 -344.60014 -3.2166688 -6.0490012 -5.8642226 2.2632176 -344.60014 0 1403900 -344.60014 -344.60014 -0.10198958 -0.73708089 -0.17378339 0.60489555 -344.60014 0 1404000 -344.60014 -344.60014 0.33035928 0.21100555 0.70025525 0.079817036 -344.60014 0 1404100 -344.60014 -344.60014 -0.0061077579 0.051962105 -0.056306746 -0.013978633 -344.60014 0 1404106 -344.60014 -344.60014 0.0002534879 -0.0023791205 0.0072873327 -0.0041477485 -344.60014 0 Loop time of 10.9345 on 1 procs for 488 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -344.596797023 -344.600142051 -344.600142051 Force two-norm initial, final = 1.04372 2.01927e-05 Force max component initial, final = 0.874596 8.94328e-06 Final line search alpha, max atom move = 1 8.94328e-06 Iterations, force evaluations = 488 976 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.1948 | 9.1948 | 9.1948 | 0.0 | 84.09 Neigh | 0.88737 | 0.88737 | 0.88737 | 0.0 | 8.12 Comm | 0.16999 | 0.16999 | 0.16999 | 0.0 | 1.55 Output | 0.00020146 | 0.00020146 | 0.00020146 | 0.0 | 0.00 Modify | 0.021399 | 0.021399 | 0.021399 | 0.0 | 0.20 Other | | 0.6608 | | | 6.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5716 ave 5716 max 5716 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35874 ave 35874 max 35874 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35874 Ave neighs/atom = 309.259 Neighbor list builds = 128 Dangerous builds = 82 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1404106 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1404106 -344.68665 -344.68665 -142.68832 335.21954 -158.0124 -605.27209 -344.68665 0 1404200 -344.68907 -344.68907 -2.3346586 -2.6065183 -1.7605208 -2.6369369 -344.68907 0 1404300 -344.6891 -344.6891 -2.1381492 -3.0118507 -2.29152 -1.1110768 -344.6891 0 1404400 -344.6891 -344.6891 -0.097359084 -0.4909129 0.30627408 -0.10743844 -344.6891 0 1404500 -344.6891 -344.6891 -0.64953498 -0.66933725 -0.93207617 -0.34719152 -344.6891 0 1404600 -344.6891 -344.6891 0.020532697 0.0048043462 0.026097961 0.030695784 -344.6891 0 1404700 -344.6891 -344.6891 4.6127895e-05 0.00025338938 0.00010022395 -0.00021522964 -344.6891 0 1404766 -344.6891 -344.6891 -0.00020530238 -0.00028126757 -0.00026245869 -7.218089e-05 -344.6891 0 Loop time of 14.1343 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 = -344.686652298 -344.689096271 -344.689096271 Force two-norm initial, final = 0.897169 4.88462e-07 Force max component initial, final = 0.742699 3.44981e-07 Final line search alpha, max atom move = 1 3.44981e-07 Iterations, force evaluations = 660 1320 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.506 | 12.506 | 12.506 | 0.0 | 88.48 Neigh | 0.6311 | 0.6311 | 0.6311 | 0.0 | 4.47 Comm | 0.26699 | 0.26699 | 0.26699 | 0.0 | 1.89 Output | 0.00023818 | 0.00023818 | 0.00023818 | 0.0 | 0.00 Modify | 0.0013955 | 0.0013955 | 0.0013955 | 0.0 | 0.01 Other | | 0.7283 | | | 5.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5716 ave 5716 max 5716 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35886 ave 35886 max 35886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35886 Ave neighs/atom = 309.362 Neighbor list builds = 98 Dangerous builds = 59 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1404766 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1404766 -344.75036 -344.75036 -97.946143 271.09665 -143.42798 -421.50709 -344.75036 0 1404800 -344.75151 -344.75151 -16.911875 -24.586099 -8.6143861 -17.535139 -344.75151 0 1404900 -344.75159 -344.75159 -2.6839918 -1.0355755 -5.761609 -1.2547909 -344.75159 0 1405000 -344.7516 -344.7516 0.87352796 1.888893 0.81164193 -0.079951052 -344.7516 0 1405100 -344.7516 -344.7516 0.12874037 1.6533878 0.60446014 -1.8716268 -344.7516 0 1405200 -344.7516 -344.7516 -0.042166899 -0.03743527 -0.015964014 -0.073101414 -344.7516 0 1405273 -344.7516 -344.7516 0.00026018026 -0.0028775721 0.0036290537 2.9059139e-05 -344.7516 0 Loop time of 10.7898 on 1 procs for 507 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -344.75035559 -344.751599031 -344.751599031 Force two-norm initial, final = 0.657786 5.76462e-06 Force max component initial, final = 0.517128 4.45243e-06 Final line search alpha, max atom move = 1 4.45243e-06 Iterations, force evaluations = 507 1014 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.5223 | 9.5223 | 9.5223 | 0.0 | 88.25 Neigh | 0.42071 | 0.42071 | 0.42071 | 0.0 | 3.90 Comm | 0.3085 | 0.3085 | 0.3085 | 0.0 | 2.86 Output | 0.00017381 | 0.00017381 | 0.00017381 | 0.0 | 0.00 Modify | 0.0011003 | 0.0011003 | 0.0011003 | 0.0 | 0.01 Other | | 0.537 | | | 4.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5716 ave 5716 max 5716 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35878 ave 35878 max 35878 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35878 Ave neighs/atom = 309.293 Neighbor list builds = 66 Dangerous builds = 34 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1405273 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1405273 -344.77837 -344.77837 -41.123587 173.83 -120.45937 -176.74139 -344.77837 0 1405300 -344.77863 -344.77863 1.8965956 2.0138584 -3.4317434 7.1076718 -344.77863 0 1405400 -344.77865 -344.77865 -1.2880806 -0.037553802 -4.1292788 0.30259084 -344.77865 0 1405500 -344.77865 -344.77865 1.1731437 1.4046247 1.9615736 0.15323277 -344.77865 0 1405600 -344.77865 -344.77865 0.31382883 1.6778337 -1.0859863 0.3496391 -344.77865 0 1405700 -344.77865 -344.77865 0.0048245462 0.020973958 -0.026273774 0.019773454 -344.77865 0 1405772 -344.77865 -344.77865 0.019882344 0.018148918 0.017023533 0.024474582 -344.77865 0 Loop time of 10.5319 on 1 procs for 499 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -344.778371678 -344.778654259 -344.778654259 Force two-norm initial, final = 0.345729 4.54239e-05 Force max component initial, final = 0.216813 3.00248e-05 Final line search alpha, max atom move = 1 3.00248e-05 Iterations, force evaluations = 499 998 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.3465 | 9.3465 | 9.3465 | 0.0 | 88.74 Neigh | 0.37058 | 0.37058 | 0.37058 | 0.0 | 3.52 Comm | 0.20895 | 0.20895 | 0.20895 | 0.0 | 1.98 Output | 0.00016713 | 0.00016713 | 0.00016713 | 0.0 | 0.00 Modify | 0.017336 | 0.017336 | 0.017336 | 0.0 | 0.16 Other | | 0.5884 | | | 5.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5716 ave 5716 max 5716 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35842 ave 35842 max 35842 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35842 Ave neighs/atom = 308.983 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 : 1405772 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1405772 -344.76478 -344.76478 20.970153 57.934326 -88.424297 93.40043 -344.76478 0 1405800 -344.76487 -344.76487 -0.31172847 -1.6375605 -3.7449609 4.447336 -344.76487 0 1405900 -344.76488 -344.76488 0.16493827 0.04328301 0.40808384 0.043447959 -344.76488 0 1406000 -344.76488 -344.76488 0.18862759 0.64055644 0.28813767 -0.36281133 -344.76488 0 1406100 -344.76488 -344.76488 0.070476481 0.072433371 0.048503847 0.090492223 -344.76488 0 1406123 -344.76488 -344.76488 0.035716782 0.052530499 0.041444278 0.013175568 -344.76488 0 Loop time of 7.38647 on 1 procs for 351 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -344.764779193 -344.764880192 -344.764880192 Force two-norm initial, final = 0.178659 0.000112178 Force max component initial, final = 0.114571 6.44366e-05 Final line search alpha, max atom move = 1 6.44366e-05 Iterations, force evaluations = 351 702 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.6561 | 6.6561 | 6.6561 | 0.0 | 90.11 Neigh | 0.24678 | 0.24678 | 0.24678 | 0.0 | 3.34 Comm | 0.10469 | 0.10469 | 0.10469 | 0.0 | 1.42 Output | 0.00013876 | 0.00013876 | 0.00013876 | 0.0 | 0.00 Modify | 0.00073528 | 0.00073528 | 0.00073528 | 0.0 | 0.01 Other | | 0.3781 | | | 5.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5716 ave 5716 max 5716 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35838 ave 35838 max 35838 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35838 Ave neighs/atom = 308.948 Neighbor list builds = 28 Dangerous builds = 16 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1406123 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1406123 -344.70944 -344.70944 95.006901 -57.674094 -44.526889 387.22169 -344.70944 0 1406200 -344.71037 -344.71037 -16.758561 -5.9345124 -17.786225 -26.554945 -344.71037 0 1406300 -344.71039 -344.71039 1.9546681 1.4953746 3.2788713 1.0897584 -344.71039 0 1406400 -344.71039 -344.71039 -0.32442297 -0.81910018 0.83269435 -0.98686309 -344.71039 0 1406500 -344.71039 -344.71039 0.45825971 0.50006075 1.3814486 -0.50673019 -344.71039 0 1406600 -344.71039 -344.71039 0.0030728242 -0.021102488 0.059898362 -0.029577402 -344.71039 0 1406700 -344.71039 -344.71039 -0.0046631945 0.0024068685 -0.0077231055 -0.0086733463 -344.71039 0 1406800 -344.71039 -344.71039 -0.00026776943 -0.00041862828 -0.00026255651 -0.00012212352 -344.71039 0 1406900 -344.71039 -344.71039 8.1322742e-08 7.7524163e-08 7.2778856e-08 9.3665207e-08 -344.71039 0 1406950 -344.71039 -344.71039 4.8403079e-09 2.9743387e-09 5.0993754e-09 6.4472096e-09 -344.71039 0 Loop time of 17.916 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 = -344.709440455 -344.71039397 -344.71039397 Force two-norm initial, final = 0.503107 1.74016e-11 Force max component initial, final = 0.475003 7.90815e-12 Final line search alpha, max atom move = 1 7.90815e-12 Iterations, force evaluations = 827 1654 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.935 | 15.935 | 15.935 | 0.0 | 88.94 Neigh | 0.81191 | 0.81191 | 0.81191 | 0.0 | 4.53 Comm | 0.27607 | 0.27607 | 0.27607 | 0.0 | 1.54 Output | 0.00029778 | 0.00029778 | 0.00029778 | 0.0 | 0.00 Modify | 0.0017519 | 0.0017519 | 0.0017519 | 0.0 | 0.01 Other | | 0.8907 | | | 4.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5724 ave 5724 max 5724 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35850 ave 35850 max 35850 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35850 Ave neighs/atom = 309.052 Neighbor list builds = 128 Dangerous builds = 81 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1406950 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1406950 -344.61796 -344.61796 157.81093 -167.33705 -9.2306113 650.00044 -344.61796 0 1407000 -344.62043 -344.62043 -41.280155 -77.542681 -20.553218 -25.744567 -344.62043 0 1407100 -344.62054 -344.62054 2.457638 -2.4729266 3.3564864 6.489354 -344.62054 0 1407200 -344.62054 -344.62054 -0.49301319 0.047449783 -1.3765003 -0.14998905 -344.62054 0 1407300 -344.62054 -344.62054 1.0207529 0.59958412 1.3503074 1.1123671 -344.62054 0 1407400 -344.62054 -344.62054 0.0053215161 0.060450399 0.032869663 -0.077355514 -344.62054 0 1407500 -344.62054 -344.62054 0.00033554385 -0.0017855357 -0.00084190704 0.0036340743 -344.62054 0 1407551 -344.62054 -344.62054 0.00030110286 0.0041220897 0.0017652387 -0.0049840197 -344.62054 0 Loop time of 12.9458 on 1 procs for 601 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -344.617960172 -344.620538233 -344.620538233 Force two-norm initial, final = 0.855109 8.50098e-06 Force max component initial, final = 0.797432 6.11374e-06 Final line search alpha, max atom move = 1 6.11374e-06 Iterations, force evaluations = 601 1202 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.601 | 11.601 | 11.601 | 0.0 | 89.61 Neigh | 0.43114 | 0.43114 | 0.43114 | 0.0 | 3.33 Comm | 0.22632 | 0.22632 | 0.22632 | 0.0 | 1.75 Output | 0.00021338 | 0.00021338 | 0.00021338 | 0.0 | 0.00 Modify | 0.042066 | 0.042066 | 0.042066 | 0.0 | 0.32 Other | | 0.6453 | | | 4.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5724 ave 5724 max 5724 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35846 ave 35846 max 35846 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35846 Ave neighs/atom = 309.017 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 : 1407551 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1407551 -344.50028 -344.50028 193.61962 -267.09477 14.087605 833.86601 -344.50028 0 1407600 -344.50427 -344.50427 1.1111166 -25.673734 -64.23055 93.237633 -344.50427 0 1407700 -344.50449 -344.50449 -5.4004185 -25.491551 -3.1034409 12.393736 -344.50449 0 1407800 -344.50449 -344.50449 -0.78248294 -1.1036345 -0.83261297 -0.41120139 -344.50449 0 1407900 -344.50449 -344.50449 0.052480815 0.24494576 0.3349325 -0.42243581 -344.50449 0 1408000 -344.50449 -344.50449 -0.014423029 -0.01029615 -0.017300951 -0.015671985 -344.50449 0 1408100 -344.50449 -344.50449 0.00087806717 0.0087230605 -0.0029009904 -0.0031878687 -344.50449 0 1408200 -344.50449 -344.50449 0.0001725473 0.0001113631 0.00044164712 -3.5368316e-05 -344.50449 0 1408249 -344.50449 -344.50449 -7.8288432e-05 2.8010734e-05 -0.00017141936 -9.1456674e-05 -344.50449 0 Loop time of 15.1593 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 = -344.500277958 -344.50449224 -344.50449224 Force two-norm initial, final = 1.11535 2.60502e-07 Force max component initial, final = 1.02318 2.10366e-07 Final line search alpha, max atom move = 1 2.10366e-07 Iterations, force evaluations = 698 1396 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.409 | 13.409 | 13.409 | 0.0 | 88.46 Neigh | 0.84646 | 0.84646 | 0.84646 | 0.0 | 5.58 Comm | 0.27141 | 0.27141 | 0.27141 | 0.0 | 1.79 Output | 0.00025201 | 0.00025201 | 0.00025201 | 0.0 | 0.00 Modify | 0.0015204 | 0.0015204 | 0.0015204 | 0.0 | 0.01 Other | | 0.6302 | | | 4.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5724 ave 5724 max 5724 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35862 ave 35862 max 35862 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35862 Ave neighs/atom = 309.155 Neighbor list builds = 110 Dangerous builds = 65 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1408249 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1408249 -344.36737 -344.36737 233.94252 -316.65352 38.379042 980.10204 -344.36737 0 1408300 -344.37273 -344.37273 1.9568626 15.98748 -22.844894 12.728002 -344.37273 0 1408400 -344.37289 -344.37289 0.66610015 1.1220782 0.2115179 0.66470431 -344.37289 0 1408500 -344.37289 -344.37289 -0.45294994 -0.93837382 -0.74588621 0.3254102 -344.37289 0 1408600 -344.37289 -344.37289 -0.25908679 -0.25314655 -0.27895994 -0.24515387 -344.37289 0 1408700 -344.37289 -344.37289 -1.4294699 -1.9892103 -3.7641201 1.4649207 -344.37289 0 1408800 -344.37289 -344.37289 -0.0090775484 0.0094505602 -0.01028472 -0.026398486 -344.37289 0 1408874 -344.37289 -344.37289 -0.0012927247 -0.0012651073 -0.0024353206 -0.00017774624 -344.37289 0 Loop time of 13.4703 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 = -344.367367402 -344.372892133 -344.372892133 Force two-norm initial, final = 1.31062 5.40418e-06 Force max component initial, final = 1.20286 2.98934e-06 Final line search alpha, max atom move = 1 2.98934e-06 Iterations, force evaluations = 625 1250 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.802 | 11.802 | 11.802 | 0.0 | 87.62 Neigh | 0.64351 | 0.64351 | 0.64351 | 0.0 | 4.78 Comm | 0.29705 | 0.29705 | 0.29705 | 0.0 | 2.21 Output | 0.0002389 | 0.0002389 | 0.0002389 | 0.0 | 0.00 Modify | 0.0013123 | 0.0013123 | 0.0013123 | 0.0 | 0.01 Other | | 0.7259 | | | 5.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5724 ave 5724 max 5724 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35838 ave 35838 max 35838 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35838 Ave neighs/atom = 308.948 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 : 1408874 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1408874 -344.43465 -344.43465 -104.26012 -4.1687166 131.29525 -439.90688 -344.43465 0 1408900 -344.43569 -344.43569 -3.9835756 3.1619306 -0.26734104 -14.845316 -344.43569 0 1409000 -344.43584 -344.43584 -2.095429 -4.0618638 -2.3766617 0.15223838 -344.43584 0 1409100 -344.43584 -344.43584 -0.87877277 -1.6336383 -1.4031614 0.40048145 -344.43584 0 1409200 -344.43584 -344.43584 0.0056755288 0.044763665 0.066960359 -0.094697437 -344.43584 0 1409300 -344.43584 -344.43584 0.019480332 0.026325427 0.0077070024 0.024408566 -344.43584 0 1409400 -344.43584 -344.43584 1.6397478e-05 1.2001195e-05 2.417211e-05 1.301913e-05 -344.43584 0 1409448 -344.43584 -344.43584 -3.8059474e-05 8.4672162e-06 -3.1851512e-05 -9.0794126e-05 -344.43584 0 Loop time of 12.2291 on 1 procs for 574 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -344.434649408 -344.435840292 -344.435840292 Force two-norm initial, final = 0.584391 1.19239e-07 Force max component initial, final = 0.540031 1.11467e-07 Final line search alpha, max atom move = 1 1.11467e-07 Iterations, force evaluations = 574 1148 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.841 | 10.841 | 10.841 | 0.0 | 88.65 Neigh | 0.48001 | 0.48001 | 0.48001 | 0.0 | 3.93 Comm | 0.15423 | 0.15423 | 0.15423 | 0.0 | 1.26 Output | 0.00022221 | 0.00022221 | 0.00022221 | 0.0 | 0.00 Modify | 0.0012183 | 0.0012183 | 0.0012183 | 0.0 | 0.01 Other | | 0.7529 | | | 6.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5724 ave 5724 max 5724 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35846 ave 35846 max 35846 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35846 Ave neighs/atom = 309.017 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 : 1409448 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1409448 -344.30226 -344.30226 220.57474 -374.40402 87.015631 949.1126 -344.30226 0 1409500 -344.30725 -344.30725 4.967785 -14.305778 -7.519932 36.729065 -344.30725 0 1409600 -344.30747 -344.30747 -5.4911244 -3.2194683 -15.38005 2.1261448 -344.30747 0 1409700 -344.30748 -344.30748 -1.3347159 1.3586786 -2.2627419 -3.1000844 -344.30748 0 1409800 -344.30748 -344.30748 -0.073710613 0.02369133 -0.12974788 -0.11507529 -344.30748 0 1409900 -344.30748 -344.30748 -0.10175726 -0.04122813 -0.20653582 -0.057507825 -344.30748 0 1409952 -344.30748 -344.30748 0.0044992547 -0.10894482 0.0026059329 0.11983665 -344.30748 0 Loop time of 11.0718 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 = -344.302258975 -344.307478111 -344.307478111 Force two-norm initial, final = 1.30058 0.00020054 Force max component initial, final = 1.16499 0.000147072 Final line search alpha, max atom move = 1 0.000147072 Iterations, force evaluations = 504 1008 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.5866 | 9.5866 | 9.5866 | 0.0 | 86.59 Neigh | 0.7131 | 0.7131 | 0.7131 | 0.0 | 6.44 Comm | 0.20542 | 0.20542 | 0.20542 | 0.0 | 1.86 Output | 0.00016713 | 0.00016713 | 0.00016713 | 0.0 | 0.00 Modify | 0.0010684 | 0.0010684 | 0.0010684 | 0.0 | 0.01 Other | | 0.5654 | | | 5.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5724 ave 5724 max 5724 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35822 ave 35822 max 35822 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35822 Ave neighs/atom = 308.81 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 : 1409952 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1409952 -344.1752 -344.1752 216.34881 -378.47073 88.115641 939.40153 -344.1752 0 1410000 -344.18007 -344.18007 12.321438 88.186986 -28.916864 -22.30581 -344.18007 0 1410100 -344.18029 -344.18029 3.5002973 8.827246 -5.2323935 6.9060395 -344.18029 0 1410200 -344.18029 -344.18029 -1.5229277 -3.4840785 -1.3780343 0.29332958 -344.18029 0 1410300 -344.18029 -344.18029 0.46584051 0.34219649 0.38768199 0.66764305 -344.18029 0 1410400 -344.18029 -344.18029 -0.019746903 -0.1847212 -0.19121114 0.31669163 -344.18029 0 1410500 -344.18029 -344.18029 -0.099323108 -0.2074849 -0.20380682 0.11332239 -344.18029 0 1410600 -344.18029 -344.18029 0.065223471 0.1261451 -0.034797412 0.10432273 -344.18029 0 1410700 -344.18029 -344.18029 0.020339087 0.098812651 -0.065708964 0.027913573 -344.18029 0 1410800 -344.18029 -344.18029 -0.0083413908 0.0094840014 -0.005964845 -0.028543329 -344.18029 0 1410900 -344.18029 -344.18029 -0.012136261 -0.012245207 -0.011537257 -0.012626321 -344.18029 0 1411000 -344.18029 -344.18029 0.00035726709 0.0080028265 -0.0077307008 0.00079967548 -344.18029 0 1411004 -344.18029 -344.18029 -0.00473986 0.0037134665 -0.0092489064 -0.00868414 -344.18029 0 Loop time of 22.2165 on 1 procs for 1052 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 = -344.17520402 -344.180293759 -344.180293759 Force two-norm initial, final = 1.29152 1.79481e-05 Force max component initial, final = 1.15336 1.13571e-05 Final line search alpha, max atom move = 1 1.13571e-05 Iterations, force evaluations = 1052 2104 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.149 | 20.149 | 20.149 | 0.0 | 90.70 Neigh | 0.58691 | 0.58691 | 0.58691 | 0.0 | 2.64 Comm | 0.47444 | 0.47444 | 0.47444 | 0.0 | 2.14 Output | 0.00042129 | 0.00042129 | 0.00042129 | 0.0 | 0.00 Modify | 0.022621 | 0.022621 | 0.022621 | 0.0 | 0.10 Other | | 0.9828 | | | 4.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5724 ave 5724 max 5724 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35790 ave 35790 max 35790 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35790 Ave neighs/atom = 308.534 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 : 1411004 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1411004 -344.05739 -344.05739 200.57941 -364.1903 84.103543 881.82498 -344.05739 0 1411100 -344.06175 -344.06175 3.6276999 5.2906439 8.7841036 -3.1916476 -344.06175 0 1411200 -344.06179 -344.06179 1.0290505 5.9245779 -5.6516556 2.8142291 -344.06179 0 1411300 -344.0618 -344.0618 0.57425211 0.29644905 0.82744528 0.59886201 -344.0618 0 1411400 -344.0618 -344.0618 -0.29467987 -0.5204541 -0.21675796 -0.14682753 -344.0618 0 1411500 -344.0618 -344.0618 -0.22360046 -0.28485968 -0.20784928 -0.17809241 -344.0618 0 1411600 -344.0618 -344.0618 -0.18365048 -0.11252968 -0.10899957 -0.32942217 -344.0618 0 1411700 -344.0618 -344.0618 -0.068852711 -0.0049791369 -0.078013916 -0.12356508 -344.0618 0 1411800 -344.0618 -344.0618 -0.00075867906 -0.0012913581 -0.00021044577 -0.00077423332 -344.0618 0 1411900 -344.0618 -344.0618 -7.4799919e-08 -8.313212e-05 0.0001108671 -2.7959379e-05 -344.0618 0 1412000 -344.0618 -344.0618 1.7608765e-06 -1.146358e-06 3.6230771e-06 2.8059106e-06 -344.0618 0 1412008 -344.0618 -344.0618 1.0033101e-07 8.8226657e-08 1.2566079e-07 8.7105596e-08 -344.0618 0 Loop time of 21.3364 on 1 procs for 1004 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -344.057387534 -344.061796201 -344.061796201 Force two-norm initial, final = 1.21622 4.89223e-10 Force max component initial, final = 1.08295 1.54342e-10 Final line search alpha, max atom move = 1 1.54342e-10 Iterations, force evaluations = 1004 2008 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.24 | 19.24 | 19.24 | 0.0 | 90.17 Neigh | 0.56361 | 0.56361 | 0.56361 | 0.0 | 2.64 Comm | 0.41785 | 0.41785 | 0.41785 | 0.0 | 1.96 Output | 0.00039315 | 0.00039315 | 0.00039315 | 0.0 | 0.00 Modify | 0.0021532 | 0.0021532 | 0.0021532 | 0.0 | 0.01 Other | | 1.113 | | | 5.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5716 ave 5716 max 5716 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35779 ave 35779 max 35779 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35779 Ave neighs/atom = 308.44 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 : 1412008 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1412008 -343.95429 -343.95429 180.33205 -319.36062 77.263571 783.09321 -343.95429 0 1412100 -343.95772 -343.95772 -2.2189094 -1.1296681 -8.001373 2.474313 -343.95772 0 1412200 -343.95774 -343.95774 2.495789 1.7849641 2.6934355 3.0089676 -343.95774 0 1412300 -343.95774 -343.95774 0.13500697 0.31404859 0.049833933 0.04113839 -343.95774 0 1412400 -343.95774 -343.95774 -0.11657768 -0.043343443 0.016111324 -0.32250093 -343.95774 0 1412500 -343.95774 -343.95774 0.0021073011 0.00077133051 0.0063503162 -0.00079974334 -343.95774 0 1412547 -343.95774 -343.95774 -0.0072481844 -0.016032228 -0.015557195 0.0098448695 -343.95774 0 Loop time of 11.7507 on 1 procs for 539 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.954289847 -343.957735986 -343.957735986 Force two-norm initial, final = 1.07805 3.04025e-05 Force max component initial, final = 0.961927 1.97014e-05 Final line search alpha, max atom move = 1 1.97014e-05 Iterations, force evaluations = 539 1078 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.545 | 10.545 | 10.545 | 0.0 | 89.74 Neigh | 0.54799 | 0.54799 | 0.54799 | 0.0 | 4.66 Comm | 0.16878 | 0.16878 | 0.16878 | 0.0 | 1.44 Output | 0.00024033 | 0.00024033 | 0.00024033 | 0.0 | 0.00 Modify | 0.0011544 | 0.0011544 | 0.0011544 | 0.0 | 0.01 Other | | 0.4877 | | | 4.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5724 ave 5724 max 5724 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35754 ave 35754 max 35754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35754 Ave neighs/atom = 308.224 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 : 1412547 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1412547 -343.86983 -343.86983 147.837 -266.15692 63.673844 645.99407 -343.86983 0 1412600 -343.87208 -343.87208 -2.5966063 1.6161037 -7.1492378 -2.2566849 -343.87208 0 1412700 -343.87216 -343.87216 -0.34680005 0.77348805 -3.4746093 1.6607211 -343.87216 0 1412800 -343.87217 -343.87217 0.39491256 1.6122867 0.1418245 -0.56937356 -343.87217 0 1412900 -343.87217 -343.87217 -0.82541857 -0.96480631 -1.3360194 -0.17542995 -343.87217 0 1413000 -343.87217 -343.87217 -0.00024302303 -0.0047857945 -0.028772047 0.032828772 -343.87217 0 1413100 -343.87217 -343.87217 0.0020599715 0.0083372595 -0.017354299 0.015196954 -343.87217 0 1413200 -343.87217 -343.87217 -0.00071951486 0.0020706729 -0.0073652522 0.0031360347 -343.87217 0 1413250 -343.87217 -343.87217 -0.0002050891 -0.00026578239 4.3174823e-05 -0.00039265973 -343.87217 0 Loop time of 14.6565 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 = -343.869834974 -343.872168918 -343.872168918 Force two-norm initial, final = 0.890454 7.41359e-07 Force max component initial, final = 0.793699 4.82407e-07 Final line search alpha, max atom move = 1 4.82407e-07 Iterations, force evaluations = 703 1406 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.993 | 12.993 | 12.993 | 0.0 | 88.65 Neigh | 0.65066 | 0.65066 | 0.65066 | 0.0 | 4.44 Comm | 0.38814 | 0.38814 | 0.38814 | 0.0 | 2.65 Output | 0.00025868 | 0.00025868 | 0.00025868 | 0.0 | 0.00 Modify | 0.0014665 | 0.0014665 | 0.0014665 | 0.0 | 0.01 Other | | 0.623 | | | 4.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5724 ave 5724 max 5724 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35758 ave 35758 max 35758 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35758 Ave neighs/atom = 308.259 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 : 1413250 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1413250 -343.8064 -343.8064 108.17358 -206.49379 41.808534 489.20599 -343.8064 0 1413300 -343.80767 -343.80767 2.0057305 -1.9839653 2.4489016 5.5522552 -343.80767 0 1413400 -343.80771 -343.80771 -1.1719215 -2.2252042 -3.0237047 1.7331444 -343.80771 0 1413500 -343.80772 -343.80772 -0.45337646 0.11970638 0.10464003 -1.5844758 -343.80772 0 1413600 -343.80772 -343.80772 3.2053661 4.8938894 4.6696078 0.052601187 -343.80772 0 1413700 -343.80772 -343.80772 -0.040306865 -0.13006789 -0.038423282 0.047570573 -343.80772 0 1413800 -343.80772 -343.80772 -0.034905747 0.076395381 -0.062585459 -0.11852716 -343.80772 0 1413900 -343.80772 -343.80772 0.010641378 -0.032801994 0.0094755308 0.055250597 -343.80772 0 1414000 -343.80772 -343.80772 -0.0055006068 -0.011649635 -0.022002103 0.017149918 -343.80772 0 1414100 -343.80772 -343.80772 0.0001390045 0.0043648689 -0.0042088604 0.00026100494 -343.80772 0 1414200 -343.80772 -343.80772 0.0022261318 -3.1898196e-05 0.0050279702 0.0016823236 -343.80772 0 1414283 -343.80772 -343.80772 -0.0011407038 -0.0022407568 -0.00037558383 -0.00080577082 -343.80772 0 Loop time of 21.6527 on 1 procs for 1033 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.806397413 -343.807716179 -343.807716179 Force two-norm initial, final = 0.675753 3.09121e-06 Force max component initial, final = 0.601175 2.75428e-06 Final line search alpha, max atom move = 1 2.75428e-06 Iterations, force evaluations = 1033 2066 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.527 | 19.527 | 19.527 | 0.0 | 90.18 Neigh | 0.49183 | 0.49183 | 0.49183 | 0.0 | 2.27 Comm | 0.43835 | 0.43835 | 0.43835 | 0.0 | 2.02 Output | 0.00037932 | 0.00037932 | 0.00037932 | 0.0 | 0.00 Modify | 0.0021527 | 0.0021527 | 0.0021527 | 0.0 | 0.01 Other | | 1.193 | | | 5.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5724 ave 5724 max 5724 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35766 ave 35766 max 35766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35766 Ave neighs/atom = 308.328 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 : 1414283 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1414283 -343.76551 -343.76551 78.198632 -127.6711 30.379259 331.88773 -343.76551 0 1414300 -343.76601 -343.76601 -40.61016 -24.047652 12.092222 -109.87505 -343.76601 0 1414400 -343.76609 -343.76609 -4.9084639 -6.3583411 -7.63968 -0.72737064 -343.76609 0 1414500 -343.7661 -343.7661 -0.10295438 -0.22373354 0.400832 -0.48596161 -343.7661 0 1414600 -343.7661 -343.7661 0.27942198 0.60608848 -0.32515258 0.55733004 -343.7661 0 1414700 -343.7661 -343.7661 0.21357776 0.27633592 0.16029073 0.20410662 -343.7661 0 1414800 -343.7661 -343.7661 0.12264583 0.16186443 0.13376289 0.072310164 -343.7661 0 1414900 -343.7661 -343.7661 0.051512344 0.035096751 0.04662565 0.07281463 -343.7661 0 1414963 -343.7661 -343.7661 0.009639975 -0.034163959 -0.0053041524 0.068388037 -343.7661 0 Loop time of 14.6022 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 = -343.765514637 -343.766099186 -343.766099186 Force two-norm initial, final = 0.452139 0.00010716 Force max component initial, final = 0.407906 8.40493e-05 Final line search alpha, max atom move = 1 8.40493e-05 Iterations, force evaluations = 680 1360 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.066 | 13.066 | 13.066 | 0.0 | 89.48 Neigh | 0.62014 | 0.62014 | 0.62014 | 0.0 | 4.25 Comm | 0.2352 | 0.2352 | 0.2352 | 0.0 | 1.61 Output | 0.00029254 | 0.00029254 | 0.00029254 | 0.0 | 0.00 Modify | 0.0014093 | 0.0014093 | 0.0014093 | 0.0 | 0.01 Other | | 0.6797 | | | 4.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5724 ave 5724 max 5724 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35790 ave 35790 max 35790 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35790 Ave neighs/atom = 308.534 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 : 1414963 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1414963 -343.74805 -343.74805 25.452631 -54.516762 8.1018465 122.77281 -343.74805 0 1415000 -343.74816 -343.74816 3.7695083 0.91798108 3.7276542 6.6628897 -343.74816 0 1415100 -343.74816 -343.74816 -0.7958057 -0.12994859 -0.7227011 -1.5347674 -343.74816 0 1415200 -343.74816 -343.74816 1.672577 1.2703843 2.1106812 1.6366656 -343.74816 0 1415300 -343.74817 -343.74817 -0.089691617 0.44315941 0.25004605 -0.96228032 -343.74817 0 1415400 -343.74817 -343.74817 0.14101017 0.17620821 0.24139056 0.0054317337 -343.74817 0 1415500 -343.74817 -343.74817 0.0089788019 0.0064444449 0.003924717 0.016567244 -343.74817 0 1415506 -343.74817 -343.74817 0.0016351688 0.0017322099 0.0093046424 -0.0061313459 -343.74817 0 Loop time of 11.4049 on 1 procs for 543 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.748053281 -343.748165123 -343.748165123 Force two-norm initial, final = 0.172533 1.62011e-05 Force max component initial, final = 0.150908 1.14372e-05 Final line search alpha, max atom move = 1 1.14372e-05 Iterations, force evaluations = 543 1086 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.272 | 10.272 | 10.272 | 0.0 | 90.06 Neigh | 0.25931 | 0.25931 | 0.25931 | 0.0 | 2.27 Comm | 0.21871 | 0.21871 | 0.21871 | 0.0 | 1.92 Output | 0.00021267 | 0.00021267 | 0.00021267 | 0.0 | 0.00 Modify | 0.0011601 | 0.0011601 | 0.0011601 | 0.0 | 0.01 Other | | 0.6539 | | | 5.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5724 ave 5724 max 5724 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35802 ave 35802 max 35802 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35802 Ave neighs/atom = 308.638 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 : 1415506 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1415506 -343.75443 -343.75443 -4.5302784 27.499863 1.7316458 -42.822344 -343.75443 0 1415600 -343.75446 -343.75446 -0.89735044 0.50184693 -0.57392665 -2.6199716 -343.75446 0 1415700 -343.75446 -343.75446 0.92880352 1.2940859 1.5226277 -0.030303004 -343.75446 0 1415800 -343.75446 -343.75446 -0.59649342 -0.8280823 -0.84319174 -0.11820621 -343.75446 0 1415900 -343.75446 -343.75446 0.029197218 0.3613257 -0.64512362 0.37138957 -343.75446 0 1416000 -343.75446 -343.75446 -0.046519704 0.0026792676 -0.12731045 -0.014927929 -343.75446 0 1416100 -343.75446 -343.75446 -0.045274495 -0.084186736 -0.0035203742 -0.048116375 -343.75446 0 1416200 -343.75446 -343.75446 0.00076670949 0.027149037 -0.020682128 -0.0041667811 -343.75446 0 1416223 -343.75446 -343.75446 8.3861192e-05 0.0046693431 0.0054970555 -0.009914815 -343.75446 0 Loop time of 14.6738 on 1 procs for 717 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.754434103 -343.754458817 -343.754458817 Force two-norm initial, final = 0.0667205 1.55059e-05 Force max component initial, final = 0.0526376 1.21875e-05 Final line search alpha, max atom move = 1 1.21875e-05 Iterations, force evaluations = 717 1434 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.59 | 13.59 | 13.59 | 0.0 | 92.61 Neigh | 0.11793 | 0.11793 | 0.11793 | 0.0 | 0.80 Comm | 0.14167 | 0.14167 | 0.14167 | 0.0 | 0.97 Output | 0.00025129 | 0.00025129 | 0.00025129 | 0.0 | 0.00 Modify | 0.0014932 | 0.0014932 | 0.0014932 | 0.0 | 0.01 Other | | 0.8229 | | | 5.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5724 ave 5724 max 5724 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35786 ave 35786 max 35786 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35786 Ave neighs/atom = 308.5 Neighbor list builds = 14 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1416223 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1416223 -343.7846 -343.7846 -57.368666 89.343836 -23.072734 -238.3771 -343.7846 0 1416300 -343.78491 -343.78491 -1.0206732 -2.4196726 -2.651758 2.009411 -343.78491 0 1416400 -343.78491 -343.78491 -3.5621435 -4.1866287 -4.2049022 -2.2948996 -343.78491 0 1416500 -343.78491 -343.78491 0.06878387 0.75636454 0.33181298 -0.88182591 -343.78491 0 1416600 -343.78491 -343.78491 -0.24138827 0.063549348 -0.42395807 -0.36375609 -343.78491 0 1416700 -343.78491 -343.78491 -0.021332027 -0.25569237 -0.14455448 0.33625078 -343.78491 0 1416800 -343.78491 -343.78491 -0.032129111 0.037588221 0.022264339 -0.15623989 -343.78491 0 1416900 -343.78491 -343.78491 -0.021491842 -0.044899222 -0.042652121 0.023075819 -343.78491 0 1417000 -343.78491 -343.78491 -0.0002587848 0.00062516719 0.00064613461 -0.0020476562 -343.78491 0 1417100 -343.78491 -343.78491 0.00010617337 0.00010871443 0.0001091595 0.0001006462 -343.78491 0 1417200 -343.78491 -343.78491 -3.1923603e-06 -9.1187439e-06 -8.8226741e-06 8.364337e-06 -343.78491 0 1417300 -343.78491 -343.78491 -2.6611505e-10 3.8766144e-11 4.1003393e-09 -4.9374505e-09 -343.78491 0 1417400 -343.78491 -343.78491 -6.1304338e-10 -4.4390511e-10 -7.1505442e-10 -6.801706e-10 -343.78491 0 1417425 -343.78491 -343.78491 1.4206181e-09 2.977714e-09 5.3577663e-10 7.4836358e-10 -343.78491 0 Loop time of 25.0447 on 1 procs for 1202 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.784604805 -343.784913207 -343.784913207 Force two-norm initial, final = 0.323914 4.32611e-12 Force max component initial, final = 0.293013 3.65977e-12 Final line search alpha, max atom move = 1 3.65977e-12 Iterations, force evaluations = 1202 2404 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.101 | 23.101 | 23.101 | 0.0 | 92.24 Neigh | 0.33927 | 0.33927 | 0.33927 | 0.0 | 1.35 Comm | 0.32433 | 0.32433 | 0.32433 | 0.0 | 1.30 Output | 0.00046968 | 0.00046968 | 0.00046968 | 0.0 | 0.00 Modify | 0.002486 | 0.002486 | 0.002486 | 0.0 | 0.01 Other | | 1.277 | | | 5.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5724 ave 5724 max 5724 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35770 ave 35770 max 35770 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35770 Ave neighs/atom = 308.362 Neighbor list builds = 48 Dangerous builds = 25 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1417425 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1417425 -343.83786 -343.83786 -93.035421 161.88553 -38.069069 -402.92273 -343.83786 0 1417500 -343.83875 -343.83875 4.8480831 -0.29517688 10.74901 4.0904161 -343.83875 0 1417600 -343.83877 -343.83877 0.76692146 -0.051854346 1.038304 1.3143147 -343.83877 0 1417700 -343.83877 -343.83877 1.0895728 2.5293647 -0.27130463 1.0106582 -343.83877 0 1417800 -343.83877 -343.83877 0.081810388 0.09186627 0.16405185 -0.010486954 -343.83877 0 1417900 -343.83877 -343.83877 -0.031265222 -0.075326071 -0.025066773 0.0065971766 -343.83877 0 1418000 -343.83877 -343.83877 -0.056468874 -0.024521446 -0.059583072 -0.085302103 -343.83877 0 1418100 -343.83877 -343.83877 0.058807492 -0.0047769496 0.067429865 0.11376956 -343.83877 0 1418200 -343.83877 -343.83877 -0.0024272564 -0.0061900883 0.022352087 -0.023443768 -343.83877 0 1418300 -343.83877 -343.83877 0.0011775065 -0.0010598759 0.0011054544 0.003486941 -343.83877 0 1418400 -343.83877 -343.83877 0.0013744902 0.00030524788 0.0010706786 0.0027475441 -343.83877 0 1418500 -343.83877 -343.83877 0.0034323802 0.0036509608 0.0036428685 0.0030033112 -343.83877 0 1418600 -343.83877 -343.83877 -2.0647889e-07 -1.5176338e-07 -2.2182859e-07 -2.458447e-07 -343.83877 0 1418700 -343.83877 -343.83877 8.3528453e-09 -6.3128924e-09 8.1307455e-09 2.3240683e-08 -343.83877 0 1418745 -343.83877 -343.83877 -3.0159433e-09 -6.5855663e-09 1.5847507e-08 -1.8309771e-08 -343.83877 0 Loop time of 27.5022 on 1 procs for 1320 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.837855119 -343.838770282 -343.838770282 Force two-norm initial, final = 0.552651 3.16157e-11 Force max component initial, final = 0.495235 2.25057e-11 Final line search alpha, max atom move = 1 2.25057e-11 Iterations, force evaluations = 1320 2640 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.123 | 25.123 | 25.123 | 0.0 | 91.35 Neigh | 0.28595 | 0.28595 | 0.28595 | 0.0 | 1.04 Comm | 0.42581 | 0.42581 | 0.42581 | 0.0 | 1.55 Output | 0.00050974 | 0.00050974 | 0.00050974 | 0.0 | 0.00 Modify | 0.0028505 | 0.0028505 | 0.0028505 | 0.0 | 0.01 Other | | 1.664 | | | 6.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5716 ave 5716 max 5716 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35754 ave 35754 max 35754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35754 Ave neighs/atom = 308.224 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 : 1418745 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1418745 -343.91274 -343.91274 -133.53625 220.08839 -59.983103 -560.71403 -343.91274 0 1418800 -343.91446 -343.91446 8.4506296 4.1346486 8.6231057 12.594135 -343.91446 0 1418900 -343.91452 -343.91452 -0.16413858 -1.5531245 -3.7743843 4.8350931 -343.91452 0 1419000 -343.91453 -343.91453 -0.10414962 -0.81091878 -0.63243512 1.130905 -343.91453 0 1419100 -343.91453 -343.91453 0.15988997 0.19751224 0.21939656 0.062761117 -343.91453 0 1419200 -343.91453 -343.91453 0.055714693 0.049310787 0.063599704 0.054233589 -343.91453 0 1419300 -343.91453 -343.91453 -0.024378011 -0.046093437 -0.023066139 -0.0039744572 -343.91453 0 1419375 -343.91453 -343.91453 0.010396944 0.027067773 0.046319574 -0.042196514 -343.91453 0 Loop time of 13.5494 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 = -343.912737531 -343.914527515 -343.914527515 Force two-norm initial, final = 0.767618 9.30187e-05 Force max component initial, final = 0.689097 5.69188e-05 Final line search alpha, max atom move = 1 5.69188e-05 Iterations, force evaluations = 630 1260 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.937 | 11.937 | 11.937 | 0.0 | 88.10 Neigh | 0.65482 | 0.65482 | 0.65482 | 0.0 | 4.83 Comm | 0.34138 | 0.34138 | 0.34138 | 0.0 | 2.52 Output | 0.020511 | 0.020511 | 0.020511 | 0.0 | 0.15 Modify | 0.021696 | 0.021696 | 0.021696 | 0.0 | 0.16 Other | | 0.5738 | | | 4.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5716 ave 5716 max 5716 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35748 ave 35748 max 35748 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35748 Ave neighs/atom = 308.172 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 : 1419375 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1419375 -344.00727 -344.00727 -156.81327 283.67012 -65.224899 -688.88504 -344.00727 0 1419400 -344.00969 -344.00969 27.330674 -24.289789 140.87101 -34.589204 -344.00969 0 1419500 -344.01004 -344.01004 -7.7436468 -4.1582177 -17.406406 -1.6663163 -344.01004 0 1419600 -344.01005 -344.01005 1.104465 -2.9175038 -3.1023941 9.333293 -344.01005 0 1419700 -344.01005 -344.01005 -0.62647389 -0.29923201 -0.3402289 -1.2399607 -344.01005 0 1419800 -344.01005 -344.01005 -0.2255503 0.41898269 0.12778121 -1.2234148 -344.01005 0 1419900 -344.01005 -344.01005 -0.38209837 -0.28376966 -0.28610483 -0.57642062 -344.01005 0 1420000 -344.01005 -344.01005 -0.012717306 -0.14953948 -0.14433887 0.25572642 -344.01005 0 1420100 -344.01005 -344.01005 -0.070184357 -0.089049859 -0.06680709 -0.054696123 -344.01005 0 1420200 -344.01005 -344.01005 -0.00068694105 0.00053631471 -0.00099625627 -0.0016008816 -344.01005 0 1420300 -344.01005 -344.01005 -5.0220465e-07 1.0937254e-06 -4.9994161e-06 2.3990767e-06 -344.01005 0 1420400 -344.01005 -344.01005 1.1132749e-08 -1.0184968e-07 7.0650862e-08 6.4597068e-08 -344.01005 0 1420500 -344.01005 -344.01005 -2.3596716e-08 -3.6883266e-09 2.7839267e-09 -6.9885748e-08 -344.01005 0 1420525 -344.01005 -344.01005 -1.875291e-09 -3.4948718e-09 4.8527344e-09 -6.9837356e-09 -344.01005 0 Loop time of 24.2088 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 = -344.007271187 -344.010052934 -344.010052934 Force two-norm initial, final = 0.948655 1.33893e-11 Force max component initial, final = 0.846468 8.58198e-12 Final line search alpha, max atom move = 1 8.58198e-12 Iterations, force evaluations = 1150 2300 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.584 | 21.584 | 21.584 | 0.0 | 89.16 Neigh | 0.7788 | 0.7788 | 0.7788 | 0.0 | 3.22 Comm | 0.54908 | 0.54908 | 0.54908 | 0.0 | 2.27 Output | 0.00043344 | 0.00043344 | 0.00043344 | 0.0 | 0.00 Modify | 0.0024781 | 0.0024781 | 0.0024781 | 0.0 | 0.01 Other | | 1.294 | | | 5.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5708 ave 5708 max 5708 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35748 ave 35748 max 35748 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35748 Ave neighs/atom = 308.172 Neighbor list builds = 101 Dangerous builds = 61 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1420525 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1420525 -344.11827 -344.11827 -178.1199 335.1508 -73.841886 -795.66862 -344.11827 0 1420600 -344.12199 -344.12199 -2.1632343 -14.934085 46.863594 -38.419212 -344.12199 0 1420700 -344.12206 -344.12206 -1.0586591 -4.682049 0.16605349 1.3400182 -344.12206 0 1420800 -344.12206 -344.12206 1.4597861 0.114163 0.8194568 3.4457386 -344.12206 0 1420900 -344.12206 -344.12206 -0.11510952 -0.6922647 1.9318947 -1.5849585 -344.12206 0 1421000 -344.12206 -344.12206 -0.29770559 -0.099010488 -0.17057209 -0.62353421 -344.12206 0 1421100 -344.12206 -344.12206 0.12862954 0.26781254 0.075860329 0.042215744 -344.12206 0 1421200 -344.12206 -344.12206 0.041800817 0.087901084 -0.094177349 0.13167872 -344.12206 0 1421300 -344.12206 -344.12206 0.016781248 -0.098880585 0.19819041 -0.048966083 -344.12206 0 1421400 -344.12206 -344.12206 -0.00021548277 0.0024048188 -0.00023031316 -0.002820954 -344.12206 0 1421500 -344.12206 -344.12206 -1.9319438e-06 -4.0261568e-07 -1.9886856e-06 -3.40453e-06 -344.12206 0 1421600 -344.12206 -344.12206 4.3977214e-08 3.9140714e-08 6.5662056e-08 2.7128872e-08 -344.12206 0 1421647 -344.12206 -344.12206 9.5933202e-09 2.7085856e-08 -3.3842204e-08 3.5536309e-08 -344.12206 0 Loop time of 23.7791 on 1 procs for 1122 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -344.118274157 -344.122064732 -344.122064732 Force two-norm initial, final = 1.09914 8.06018e-11 Force max component initial, final = 0.977479 4.36611e-11 Final line search alpha, max atom move = 1 4.36611e-11 Iterations, force evaluations = 1122 2244 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.459 | 21.459 | 21.459 | 0.0 | 90.24 Neigh | 0.72867 | 0.72867 | 0.72867 | 0.0 | 3.06 Comm | 0.43401 | 0.43401 | 0.43401 | 0.0 | 1.83 Output | 0.00041127 | 0.00041127 | 0.00041127 | 0.0 | 0.00 Modify | 0.02279 | 0.02279 | 0.02279 | 0.0 | 0.10 Other | | 1.134 | | | 4.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5716 ave 5716 max 5716 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35771 ave 35771 max 35771 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35771 Ave neighs/atom = 308.371 Neighbor list builds = 110 Dangerous builds = 68 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1421647 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1421647 -344.24111 -344.24111 -207.87413 336.33609 -84.435121 -875.52336 -344.24111 0 1421700 -344.24555 -344.24555 -7.5174399 -20.011602 12.398993 -14.939711 -344.24555 0 1421800 -344.24575 -344.24575 5.6465395 13.39485 9.6567539 -6.111985 -344.24575 0 1421900 -344.24575 -344.24575 -2.2007107 -3.858939 -2.4702542 -0.2729388 -344.24575 0 1422000 -344.24575 -344.24575 -0.0011003598 0.0532769 -0.049048191 -0.0075297883 -344.24575 0 1422100 -344.24575 -344.24575 -0.004671102 -0.0045617707 0.028815653 -0.038267188 -344.24575 0 1422200 -344.24575 -344.24575 -0.00043615029 -0.00079726865 0.00015516427 -0.0006663465 -344.24575 0 1422300 -344.24575 -344.24575 -4.5954252e-07 -4.1995608e-06 -7.5458635e-07 3.5755196e-06 -344.24575 0 1422303 -344.24575 -344.24575 4.6378631e-08 6.9242494e-08 -3.0599945e-07 3.7589285e-07 -344.24575 0 Loop time of 14.1387 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 = -344.241108181 -344.245753825 -344.245753825 Force two-norm initial, final = 1.19517 1.54043e-09 Force max component initial, final = 1.07533 4.61734e-10 Final line search alpha, max atom move = 1 4.61734e-10 Iterations, force evaluations = 656 1312 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.746 | 12.746 | 12.746 | 0.0 | 90.15 Neigh | 0.60882 | 0.60882 | 0.60882 | 0.0 | 4.31 Comm | 0.25848 | 0.25848 | 0.25848 | 0.0 | 1.83 Output | 0.00024605 | 0.00024605 | 0.00024605 | 0.0 | 0.00 Modify | 0.0014017 | 0.0014017 | 0.0014017 | 0.0 | 0.01 Other | | 0.5239 | | | 3.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5716 ave 5716 max 5716 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35787 ave 35787 max 35787 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35787 Ave neighs/atom = 308.509 Neighbor list builds = 87 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 : 1422303 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1422303 -344.3695 -344.3695 -211.74488 348.06797 -84.683019 -898.61958 -344.3695 0 1422400 -344.37445 -344.37445 -17.042147 -1.9098005 4.9015656 -54.118207 -344.37445 0 1422500 -344.37451 -344.37451 -2.1310379 -5.8057263 -2.1847818 1.5973942 -344.37451 0 1422600 -344.37451 -344.37451 -3.5079478 -2.9442261 -4.4628355 -3.1167818 -344.37451 0 1422700 -344.37451 -344.37451 0.035423886 0.09955438 0.027163338 -0.020446059 -344.37451 0 1422800 -344.37451 -344.37451 0.00024695998 6.7177449e-05 0.00024207762 0.00043162487 -344.37451 0 1422821 -344.37451 -344.37451 -1.1367751e-05 -3.1263529e-05 -2.2611575e-05 1.9771851e-05 -344.37451 0 Loop time of 11.613 on 1 procs for 518 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -344.369497674 -344.374509178 -344.374509178 Force two-norm initial, final = 1.22809 1.17304e-07 Force max component initial, final = 1.10342 3.83689e-08 Final line search alpha, max atom move = 1 3.83689e-08 Iterations, force evaluations = 518 1036 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.9292 | 9.9292 | 9.9292 | 0.0 | 85.50 Neigh | 0.80687 | 0.80687 | 0.80687 | 0.0 | 6.95 Comm | 0.21654 | 0.21654 | 0.21654 | 0.0 | 1.86 Output | 0.00017691 | 0.00017691 | 0.00017691 | 0.0 | 0.00 Modify | 0.0011137 | 0.0011137 | 0.0011137 | 0.0 | 0.01 Other | | 0.6591 | | | 5.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5716 ave 5716 max 5716 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35822 ave 35822 max 35822 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35822 Ave neighs/atom = 308.81 Neighbor list builds = 124 Dangerous builds = 80 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1422821 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1422821 -344.49518 -344.49518 -208.92851 325.08924 -81.256931 -870.61782 -344.49518 0 1422900 -344.49987 -344.49987 -7.7234449 42.253705 -21.188319 -44.235721 -344.49987 0 1423000 -344.49997 -344.49997 -1.6587543 -7.8547357 1.5850082 1.2934645 -344.49997 0 1423100 -344.49997 -344.49997 -1.5721274 -2.7155516 -3.2548908 1.2540601 -344.49997 0 1423200 -344.49997 -344.49997 0.017778066 0.038897657 -0.21309345 0.22752999 -344.49997 0 1423300 -344.49997 -344.49997 -0.16961941 -0.16803574 -0.21360046 -0.12722205 -344.49997 0 1423400 -344.49997 -344.49997 0.06842582 0.065041142 0.10042808 0.039808237 -344.49997 0 1423500 -344.49997 -344.49997 -0.0705349 -0.057355878 -0.15027523 -0.00397359 -344.49997 0 1423600 -344.49997 -344.49997 0.063141195 0.093314007 0.054391922 0.041717656 -344.49997 0 1423700 -344.49997 -344.49997 0.0029585567 0.0037676533 0.00082862825 0.0042793885 -344.49997 0 1423798 -344.49997 -344.49997 3.2949699e-06 -3.9164971e-06 1.8584372e-05 -4.7829651e-06 -344.49997 0 Loop time of 20.7181 on 1 procs for 977 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -344.495183551 -344.499971667 -344.499971667 Force two-norm initial, final = 1.18468 3.36096e-08 Force max component initial, final = 1.06876 2.28107e-08 Final line search alpha, max atom move = 1 2.28107e-08 Iterations, force evaluations = 977 1954 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.593 | 18.593 | 18.593 | 0.0 | 89.74 Neigh | 0.5809 | 0.5809 | 0.5809 | 0.0 | 2.80 Comm | 0.4774 | 0.4774 | 0.4774 | 0.0 | 2.30 Output | 0.00035596 | 0.00035596 | 0.00035596 | 0.0 | 0.00 Modify | 0.0020816 | 0.0020816 | 0.0020816 | 0.0 | 0.01 Other | | 1.064 | | | 5.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5708 ave 5708 max 5708 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35838 ave 35838 max 35838 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35838 Ave neighs/atom = 308.948 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 : 1423798 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1423798 -344.60821 -344.60821 -169.35892 291.98434 -54.369221 -745.69187 -344.60821 0 1423800 -344.60849 -344.60849 -133.94639 -237.90911 -165.01222 1.0821484 -344.60849 0 1423900 -344.61193 -344.61193 2.4847151 4.6893362 1.147078 1.6177311 -344.61193 0 1424000 -344.61194 -344.61194 -2.3173696 -3.9588329 -1.3627139 -1.6305619 -344.61194 0 1424100 -344.61194 -344.61194 1.474435 3.4120074 0.94526611 0.066031512 -344.61194 0 1424200 -344.61194 -344.61194 -0.019070225 0.040657106 -0.23939818 0.1415304 -344.61194 0 1424300 -344.61195 -344.61195 -0.2119382 -0.21244715 -0.19114681 -0.23222063 -344.61195 0 1424400 -344.61195 -344.61195 0.024905502 0.05632152 0.029352725 -0.01095774 -344.61195 0 1424500 -344.61195 -344.61195 0.0033762789 0.0050982236 0.0019322879 0.0030983252 -344.61195 0 1424600 -344.61195 -344.61195 0.00010321134 0.00013445161 4.1588033e-05 0.00013359439 -344.61195 0 1424700 -344.61195 -344.61195 -3.9780689e-07 -6.6300091e-08 -6.4884525e-07 -4.7827532e-07 -344.61195 0 1424785 -344.61195 -344.61195 -1.0117021e-08 9.7381146e-10 -6.5932307e-09 -2.4731643e-08 -344.61195 0 Loop time of 20.8021 on 1 procs for 987 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -344.608208284 -344.611945019 -344.611945019 Force two-norm initial, final = 1.02133 3.26094e-11 Force max component initial, final = 0.915172 3.03571e-11 Final line search alpha, max atom move = 1 3.03571e-11 Iterations, force evaluations = 987 1974 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.019 | 19.019 | 19.019 | 0.0 | 91.43 Neigh | 0.50336 | 0.50336 | 0.50336 | 0.0 | 2.42 Comm | 0.36575 | 0.36575 | 0.36575 | 0.0 | 1.76 Output | 0.020749 | 0.020749 | 0.020749 | 0.0 | 0.10 Modify | 0.01838 | 0.01838 | 0.01838 | 0.0 | 0.09 Other | | 0.8744 | | | 4.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5716 ave 5716 max 5716 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35846 ave 35846 max 35846 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35846 Ave neighs/atom = 309.017 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 : 1424785 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1424785 -344.69741 -344.69741 -141.17576 205.09245 -32.96306 -595.65667 -344.69741 0 1424800 -344.69939 -344.69939 -126.69764 0.32086034 -239.03083 -141.38295 -344.69939 0 1424900 -344.69974 -344.69974 18.082082 9.028986 26.266552 18.950708 -344.69974 0 1425000 -344.69975 -344.69975 -1.3283431 -2.077584 -0.76767664 -1.1397686 -344.69975 0 1425100 -344.69975 -344.69975 -0.4181927 -0.60776875 -0.31612029 -0.33068906 -344.69975 0 1425200 -344.69975 -344.69975 0.0021261699 -0.012187453 0.010156228 0.0084097349 -344.69975 0 1425300 -344.69975 -344.69975 0.0014287455 0.0017531428 0.0009268148 0.0016062791 -344.69975 0 1425381 -344.69975 -344.69975 6.9661318e-07 -2.426394e-06 1.066354e-06 3.4498796e-06 -344.69975 0 Loop time of 12.842 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 = -344.697409061 -344.699754391 -344.699754391 Force two-norm initial, final = 0.80293 9.88305e-09 Force max component initial, final = 0.730886 4.23361e-09 Final line search alpha, max atom move = 1 4.23361e-09 Iterations, force evaluations = 596 1192 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.38 | 11.38 | 11.38 | 0.0 | 88.62 Neigh | 0.51369 | 0.51369 | 0.51369 | 0.0 | 4.00 Comm | 0.31924 | 0.31924 | 0.31924 | 0.0 | 2.49 Output | 0.0002172 | 0.0002172 | 0.0002172 | 0.0 | 0.00 Modify | 0.0012472 | 0.0012472 | 0.0012472 | 0.0 | 0.01 Other | | 0.6276 | | | 4.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5716 ave 5716 max 5716 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35846 ave 35846 max 35846 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35846 Ave neighs/atom = 309.017 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 : 1425381 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1425381 -344.75282 -344.75282 -80.932647 111.48731 -1.1428198 -353.14244 -344.75282 0 1425400 -344.75361 -344.75361 -5.5026674 -10.450796 -5.0305044 -1.0267015 -344.75361 0 1425500 -344.75371 -344.75371 -0.33302078 3.7752071 -4.4266482 -0.34762121 -344.75371 0 1425600 -344.75371 -344.75371 1.1172592 0.90158731 0.50763074 1.9425594 -344.75371 0 1425700 -344.75371 -344.75371 -0.1769653 -0.26386324 -1.1219928 0.85496016 -344.75371 0 1425800 -344.75371 -344.75371 0.026053184 0.22322836 0.14885414 -0.29392295 -344.75371 0 1425900 -344.75371 -344.75371 -0.10422561 -0.14139779 -0.17238994 0.0011108989 -344.75371 0 1426000 -344.75371 -344.75371 0.16710692 0.1163264 0.15389896 0.2310954 -344.75371 0 1426100 -344.75371 -344.75371 0.010262141 0.015661786 -0.0098270917 0.02495173 -344.75371 0 1426200 -344.75371 -344.75371 0.01555904 0.0057351537 0.028210924 0.012731043 -344.75371 0 1426300 -344.75371 -344.75371 7.3722511e-05 0.00010737244 -3.4198781e-06 0.00011721497 -344.75371 0 1426400 -344.75371 -344.75371 3.1574118e-06 1.6909761e-05 7.056966e-06 -1.4494492e-05 -344.75371 0 1426500 -344.75371 -344.75371 -2.978729e-08 2.3492162e-07 -1.6047975e-07 -1.6380374e-07 -344.75371 0 1426589 -344.75371 -344.75371 1.6535359e-09 1.5371451e-09 -9.8368474e-10 4.4071473e-09 -344.75371 0 Loop time of 25.1233 on 1 procs for 1208 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -344.75282311 -344.753709957 -344.753709957 Force two-norm initial, final = 0.473472 1.27838e-11 Force max component initial, final = 0.433247 5.40726e-12 Final line search alpha, max atom move = 1 5.40726e-12 Iterations, force evaluations = 1208 2416 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.005 | 23.005 | 23.005 | 0.0 | 91.57 Neigh | 0.36015 | 0.36015 | 0.36015 | 0.0 | 1.43 Comm | 0.50418 | 0.50418 | 0.50418 | 0.0 | 2.01 Output | 0.016705 | 0.016705 | 0.016705 | 0.0 | 0.07 Modify | 0.002533 | 0.002533 | 0.002533 | 0.0 | 0.01 Other | | 1.235 | | | 4.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5716 ave 5716 max 5716 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35846 ave 35846 max 35846 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35846 Ave neighs/atom = 309.017 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 : 1426589 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1426589 -344.76749 -344.76749 -23.023593 -4.1178147 29.113995 -94.06696 -344.76749 0 1426600 -344.76756 -344.76756 -9.2701038 -28.99607 -23.696338 24.882097 -344.76756 0 1426700 -344.76759 -344.76759 -0.45455732 -0.36983438 -2.2306166 1.236779 -344.76759 0 1426800 -344.76759 -344.76759 1.4529166 2.5477568 2.1713563 -0.3603633 -344.76759 0 1426900 -344.76759 -344.76759 -1.467477 -2.0075551 -1.8381925 -0.55668338 -344.76759 0 1427000 -344.76759 -344.76759 -0.21573506 -0.48915853 -0.22279802 0.064751371 -344.76759 0 1427067 -344.76759 -344.76759 0.014631423 0.070586252 -0.0034764356 -0.023215548 -344.76759 0 Loop time of 10.0931 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 = -344.767488432 -344.767588097 -344.767588097 Force two-norm initial, final = 0.128866 0.000117048 Force max component initial, final = 0.115394 8.65874e-05 Final line search alpha, max atom move = 1 8.65874e-05 Iterations, force evaluations = 478 956 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.1113 | 9.1113 | 9.1113 | 0.0 | 90.27 Neigh | 0.21695 | 0.21695 | 0.21695 | 0.0 | 2.15 Comm | 0.20704 | 0.20704 | 0.20704 | 0.0 | 2.05 Output | 0.00019789 | 0.00019789 | 0.00019789 | 0.0 | 0.00 Modify | 0.00099754 | 0.00099754 | 0.00099754 | 0.0 | 0.01 Other | | 0.5566 | | | 5.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5716 ave 5716 max 5716 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35850 ave 35850 max 35850 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35850 Ave neighs/atom = 309.052 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 : 1427067 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1427067 -344.73981 -344.73981 40.639164 -129.732 64.586008 187.06349 -344.73981 0 1427100 -344.74007 -344.74007 1.8377629 13.279061 18.25904 -26.024813 -344.74007 0 1427200 -344.74009 -344.74009 -4.7601785 -7.2623846 -5.1107638 -1.907387 -344.74009 0 1427300 -344.74009 -344.74009 -0.06300996 0.43914327 0.53294639 -1.1611195 -344.74009 0 1427400 -344.74009 -344.74009 0.16484767 0.13820524 0.027176242 0.32916154 -344.74009 0 1427500 -344.74009 -344.74009 3.7516621e-05 0.00014348001 6.3181298e-06 -3.7248274e-05 -344.74009 0 1427600 -344.74009 -344.74009 0.00014153073 -0.00015154384 0.00016955572 0.0004065803 -344.74009 0 1427700 -344.74009 -344.74009 4.0095837e-09 7.9799019e-09 -9.6507866e-09 1.3699636e-08 -344.74009 0 1427759 -344.74009 -344.74009 -2.1110842e-08 -2.2405861e-08 4.1487629e-09 -4.5075427e-08 -344.74009 0 Loop time of 14.512 on 1 procs for 692 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -344.739812823 -344.740088478 -344.740088478 Force two-norm initial, final = 0.29953 6.71384e-11 Force max component initial, final = 0.22947 5.52913e-11 Final line search alpha, max atom move = 1 5.52913e-11 Iterations, force evaluations = 692 1384 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.242 | 13.242 | 13.242 | 0.0 | 91.25 Neigh | 0.20641 | 0.20641 | 0.20641 | 0.0 | 1.42 Comm | 0.31387 | 0.31387 | 0.31387 | 0.0 | 2.16 Output | 0.00032115 | 0.00032115 | 0.00032115 | 0.0 | 0.00 Modify | 0.0014892 | 0.0014892 | 0.0014892 | 0.0 | 0.01 Other | | 0.7476 | | | 5.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5724 ave 5724 max 5724 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35858 ave 35858 max 35858 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35858 Ave neighs/atom = 309.121 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 : 1427759 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1427759 -344.67439 -344.67439 109.10769 -230.85463 96.506236 461.67146 -344.67439 0 1427800 -344.67567 -344.67567 1.5217151 5.3941952 -6.561923 5.7328731 -344.67567 0 1427900 -344.67575 -344.67575 -12.326946 -5.8448277 -19.561508 -11.574503 -344.67575 0 1428000 -344.67575 -344.67575 0.19748518 0.49286629 0.1601608 -0.060571563 -344.67575 0 1428100 -344.67575 -344.67575 -0.0025236092 0.10659505 -0.22610321 0.11193734 -344.67575 0 1428200 -344.67575 -344.67575 -0.0037205641 -0.0057962263 -0.010508078 0.005142612 -344.67575 0 1428300 -344.67575 -344.67575 0.0002215798 0.00016680042 9.5276168e-05 0.00040266281 -344.67575 0 1428371 -344.67575 -344.67575 6.4099453e-07 -1.5407641e-06 5.8519535e-06 -2.3882058e-06 -344.67575 0 Loop time of 13.2066 on 1 procs for 612 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -344.674390362 -344.675748903 -344.675748903 Force two-norm initial, final = 0.6649 8.16591e-09 Force max component initial, final = 0.566354 7.179e-09 Final line search alpha, max atom move = 1 7.179e-09 Iterations, force evaluations = 612 1224 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.781 | 11.781 | 11.781 | 0.0 | 89.20 Neigh | 0.49355 | 0.49355 | 0.49355 | 0.0 | 3.74 Comm | 0.32857 | 0.32857 | 0.32857 | 0.0 | 2.49 Output | 0.00025415 | 0.00025415 | 0.00025415 | 0.0 | 0.00 Modify | 0.0013452 | 0.0013452 | 0.0013452 | 0.0 | 0.01 Other | | 0.6022 | | | 4.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5724 ave 5724 max 5724 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35858 ave 35858 max 35858 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35858 Ave neighs/atom = 309.121 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 : 1428371 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1428371 -344.58046 -344.58046 162.43152 -307.46836 129.57725 665.18566 -344.58046 0 1428400 -344.58299 -344.58299 -2.3140163 -21.601063 4.0675208 10.591494 -344.58299 0 1428500 -344.5832 -344.5832 0.49474851 -0.74846314 -0.83981045 3.0725191 -344.5832 0 1428600 -344.5832 -344.5832 1.1813211 2.9751632 3.0118186 -2.4430185 -344.5832 0 1428700 -344.5832 -344.5832 -1.0774798 -0.83237479 -0.77825781 -1.6218068 -344.5832 0 1428800 -344.5832 -344.5832 0.74637258 0.92217664 1.1240877 0.19285336 -344.5832 0 1428900 -344.5832 -344.5832 0.17173985 0.05354868 0.09231392 0.36935695 -344.5832 0 1429000 -344.5832 -344.5832 -0.024802553 -0.066293098 -0.031213082 0.02309852 -344.5832 0 1429100 -344.5832 -344.5832 0.00091896927 0.00092583621 0.00089656222 0.00093450938 -344.5832 0 1429141 -344.5832 -344.5832 -3.3481829e-05 -0.00025675247 0.0004354907 -0.00027918371 -344.5832 0 Loop time of 16.3545 on 1 procs for 770 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -344.580458063 -344.583204767 -344.583204767 Force two-norm initial, final = 0.943454 7.14015e-07 Force max component initial, final = 0.816109 5.34326e-07 Final line search alpha, max atom move = 1 5.34326e-07 Iterations, force evaluations = 770 1540 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.86 | 14.86 | 14.86 | 0.0 | 90.86 Neigh | 0.43107 | 0.43107 | 0.43107 | 0.0 | 2.64 Comm | 0.24739 | 0.24739 | 0.24739 | 0.0 | 1.51 Output | 0.00034213 | 0.00034213 | 0.00034213 | 0.0 | 0.00 Modify | 0.0016992 | 0.0016992 | 0.0016992 | 0.0 | 0.01 Other | | 0.8141 | | | 4.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5732 ave 5732 max 5732 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35862 ave 35862 max 35862 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35862 Ave neighs/atom = 309.155 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 : 1429141 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1429141 -344.46919 -344.46919 196.54668 -363.32259 141.93375 811.02889 -344.46919 0 1429200 -344.47298 -344.47298 -4.8174063 -7.4045 -3.5010516 -3.5466674 -344.47298 0 1429300 -344.47308 -344.47308 0.13481878 -0.82962317 0.42930571 0.80477379 -344.47308 0 1429400 -344.47309 -344.47309 0.31117885 -0.74480552 -0.47801617 2.1563582 -344.47309 0 1429500 -344.47309 -344.47309 -0.34321562 -0.5294858 -0.21405987 -0.28610119 -344.47309 0 1429600 -344.47309 -344.47309 -0.01828477 0.0028036409 0.020093392 -0.077751342 -344.47309 0 1429700 -344.47309 -344.47309 0.038267512 0.077808277 0.0714299 -0.034435641 -344.47309 0 1429800 -344.47309 -344.47309 0.040332352 0.0081527795 0.033793966 0.079050311 -344.47309 0 1429900 -344.47309 -344.47309 0.0023999771 0.0060003966 -0.0089817093 0.010181244 -344.47309 0 1430000 -344.47309 -344.47309 0.00011016693 -0.00057668964 0.00036504009 0.00054215035 -344.47309 0 1430100 -344.47309 -344.47309 5.0767822e-06 4.660731e-05 -7.0775611e-05 3.9398648e-05 -344.47309 0 1430102 -344.47309 -344.47309 -2.4041581e-05 -2.9946137e-05 -2.8014032e-05 -1.4164574e-05 -344.47309 0 Loop time of 20.2197 on 1 procs for 961 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -344.469185144 -344.473086445 -344.473086445 Force two-norm initial, final = 1.14053 5.73069e-08 Force max component initial, final = 0.995216 3.67648e-08 Final line search alpha, max atom move = 1 3.67648e-08 Iterations, force evaluations = 961 1922 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.35 | 18.35 | 18.35 | 0.0 | 90.75 Neigh | 0.37585 | 0.37585 | 0.37585 | 0.0 | 1.86 Comm | 0.33305 | 0.33305 | 0.33305 | 0.0 | 1.65 Output | 0.00039029 | 0.00039029 | 0.00039029 | 0.0 | 0.00 Modify | 0.0020189 | 0.0020189 | 0.0020189 | 0.0 | 0.01 Other | | 1.158 | | | 5.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5724 ave 5724 max 5724 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35842 ave 35842 max 35842 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35842 Ave neighs/atom = 308.983 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 : 1430102 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1430102 -344.35136 -344.35136 193.94362 -401.41743 135.00189 848.2464 -344.35136 0 1430200 -344.35564 -344.35564 26.520279 -24.093216 64.025924 39.628129 -344.35564 0 1430300 -344.35568 -344.35568 -0.40573872 0.53867394 -1.8330953 0.077205213 -344.35568 0 1430400 -344.35568 -344.35568 -0.80614107 -0.67885123 -0.79655193 -0.94302004 -344.35568 0 1430500 -344.35568 -344.35568 0.0025125608 0.050336436 -0.11824766 0.075448904 -344.35568 0 1430600 -344.35568 -344.35568 -0.0069726313 -0.01407577 -0.0061828352 -0.00065928856 -344.35568 0 1430700 -344.35568 -344.35568 0.002197086 0.0021634631 0.0010496957 0.0033780991 -344.35568 0 1430800 -344.35568 -344.35568 0.00016890624 0.00056440921 0.00013649472 -0.00019418521 -344.35568 0 1430900 -344.35568 -344.35568 2.1226767e-09 -5.0323366e-09 3.0739795e-09 8.3263872e-09 -344.35568 0 1430974 -344.35568 -344.35568 2.4089535e-09 2.4241814e-09 3.4675479e-10 4.4559244e-09 -344.35568 0 Loop time of 18.4824 on 1 procs for 872 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -344.351358167 -344.355676448 -344.355676448 Force two-norm initial, final = 1.20261 8.36833e-12 Force max component initial, final = 1.04111 5.46827e-12 Final line search alpha, max atom move = 1 5.46827e-12 Iterations, force evaluations = 872 1744 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.529 | 16.529 | 16.529 | 0.0 | 89.43 Neigh | 0.6198 | 0.6198 | 0.6198 | 0.0 | 3.35 Comm | 0.43509 | 0.43509 | 0.43509 | 0.0 | 2.35 Output | 0.00028872 | 0.00028872 | 0.00028872 | 0.0 | 0.00 Modify | 0.0019128 | 0.0019128 | 0.0019128 | 0.0 | 0.01 Other | | 0.896 | | | 4.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5724 ave 5724 max 5724 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35850 ave 35850 max 35850 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35850 Ave neighs/atom = 309.052 Neighbor list builds = 104 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 : 1430974 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1430974 -344.23586 -344.23586 199.2129 -384.77631 129.28033 853.13468 -344.23586 0 1431000 -344.23955 -344.23955 -148.84545 -119.51664 -293.09726 -33.922448 -344.23955 0 1431100 -344.24006 -344.24006 -4.9285381 -15.593667 -2.9717867 3.7798395 -344.24006 0 1431200 -344.24008 -344.24008 -1.4553443 -0.96479154 -1.6294415 -1.7717997 -344.24008 0 1431300 -344.24008 -344.24008 -0.31779841 -0.42364747 -0.44061968 -0.089128074 -344.24008 0 1431400 -344.24008 -344.24008 -0.36606817 -0.32501172 -0.39539271 -0.37780007 -344.24008 0 1431500 -344.24008 -344.24008 -0.10675305 -0.039415593 -0.086925316 -0.19391824 -344.24008 0 1431600 -344.24008 -344.24008 -0.057350605 -0.016188773 -0.020872699 -0.13499034 -344.24008 0 1431700 -344.24008 -344.24008 -0.022164284 -0.04855848 0.0024942161 -0.020428587 -344.24008 0 1431776 -344.24008 -344.24008 -2.9751949e-05 -0.00015536654 0.00013764938 -7.1538686e-05 -344.24008 0 Loop time of 17.2804 on 1 procs for 802 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -344.235864521 -344.240077331 -344.240077331 Force two-norm initial, final = 1.19811 5.75414e-07 Force max component initial, final = 1.04734 1.90823e-07 Final line search alpha, max atom move = 1 1.90823e-07 Iterations, force evaluations = 802 1604 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.351 | 15.351 | 15.351 | 0.0 | 88.84 Neigh | 0.80854 | 0.80854 | 0.80854 | 0.0 | 4.68 Comm | 0.22908 | 0.22908 | 0.22908 | 0.0 | 1.33 Output | 0.00030518 | 0.00030518 | 0.00030518 | 0.0 | 0.00 Modify | 0.001689 | 0.001689 | 0.001689 | 0.0 | 0.01 Other | | 0.8894 | | | 5.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5716 ave 5716 max 5716 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35815 ave 35815 max 35815 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35815 Ave neighs/atom = 308.75 Neighbor list builds = 120 Dangerous builds = 72 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1431776 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1431776 -344.13006 -344.13006 180.2936 -362.65998 117.83558 785.7052 -344.13006 0 1431800 -344.13328 -344.13328 37.218919 136.48268 -75.355606 50.52968 -344.13328 0 1431900 -344.13361 -344.13361 1.1683934 -1.0961989 3.9702739 0.63110518 -344.13361 0 1432000 -344.13362 -344.13362 0.6953679 0.45187572 -0.2581981 1.8924261 -344.13362 0 1432100 -344.13362 -344.13362 -0.2371804 -0.21344066 -0.24160234 -0.2564982 -344.13362 0 1432200 -344.13362 -344.13362 -0.01436702 -0.0022075002 0.005256381 -0.04614994 -344.13362 0 1432300 -344.13362 -344.13362 0.021879241 0.016356402 0.054391331 -0.0051100095 -344.13362 0 1432331 -344.13362 -344.13362 -0.0079294942 -0.017343321 -0.0052040372 -0.0012411245 -344.13362 0 Loop time of 12.0549 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 = -344.130064377 -344.133622381 -344.133622381 Force two-norm initial, final = 1.10738 2.28935e-05 Force max component initial, final = 0.96478 2.13053e-05 Final line search alpha, max atom move = 1 2.13053e-05 Iterations, force evaluations = 555 1110 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.497 | 10.497 | 10.497 | 0.0 | 87.08 Neigh | 0.59366 | 0.59366 | 0.59366 | 0.0 | 4.92 Comm | 0.23595 | 0.23595 | 0.23595 | 0.0 | 1.96 Output | 0.00021482 | 0.00021482 | 0.00021482 | 0.0 | 0.00 Modify | 0.0011611 | 0.0011611 | 0.0011611 | 0.0 | 0.01 Other | | 0.7265 | | | 6.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5716 ave 5716 max 5716 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35795 ave 35795 max 35795 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35795 Ave neighs/atom = 308.578 Neighbor list builds = 88 Dangerous builds = 48 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1432331 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1432331 -344.03944 -344.03944 154.58897 -310.56842 98.553581 675.78175 -344.03944 0 1432400 -344.04201 -344.04201 10.5299 7.9182688 -5.2072302 28.878662 -344.04201 0 1432500 -344.04207 -344.04207 3.6251103 1.1854245 -6.5717943 16.261701 -344.04207 0 1432600 -344.04207 -344.04207 -1.8381187 -1.6070171 -2.6402049 -1.2671341 -344.04207 0 1432700 -344.04207 -344.04207 0.38556508 0.095232101 0.50549216 0.55597098 -344.04207 0 1432800 -344.04207 -344.04207 0.074415818 0.10215034 0.16311728 -0.042020165 -344.04207 0 1432900 -344.04207 -344.04207 0.022167355 0.014135656 0.064420158 -0.01205375 -344.04207 0 1433000 -344.04207 -344.04207 0.001276054 0.064232467 0.0022527476 -0.062657052 -344.04207 0 1433100 -344.04207 -344.04207 0.010165911 -0.0095003823 0.026742001 0.013256114 -344.04207 0 1433200 -344.04207 -344.04207 3.1672302e-06 1.6862305e-05 -9.207514e-07 -6.4398632e-06 -344.04207 0 1433300 -344.04207 -344.04207 -9.2617752e-08 -5.5210806e-08 -7.5162815e-08 -1.4747964e-07 -344.04207 0 1433400 -344.04207 -344.04207 6.797744e-10 7.8214282e-10 -1.1466999e-10 1.3718504e-09 -344.04207 0 1433401 -344.04207 -344.04207 -7.1608809e-09 -5.4292369e-09 -7.2886238e-09 -8.7647819e-09 -344.04207 0 Loop time of 22.6337 on 1 procs for 1070 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -344.039438697 -344.04206965 -344.04206965 Force two-norm initial, final = 0.9516 1.62557e-11 Force max component initial, final = 0.829985 1.07639e-11 Final line search alpha, max atom move = 1 1.07639e-11 Iterations, force evaluations = 1070 2140 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.496 | 20.496 | 20.496 | 0.0 | 90.56 Neigh | 0.55409 | 0.55409 | 0.55409 | 0.0 | 2.45 Comm | 0.39294 | 0.39294 | 0.39294 | 0.0 | 1.74 Output | 0.00042081 | 0.00042081 | 0.00042081 | 0.0 | 0.00 Modify | 0.0022972 | 0.0022972 | 0.0022972 | 0.0 | 0.01 Other | | 1.188 | | | 5.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5724 ave 5724 max 5724 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35770 ave 35770 max 35770 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35770 Ave neighs/atom = 308.362 Neighbor list builds = 82 Dangerous builds = 51 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1433401 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1433401 -343.96746 -343.96746 124.16774 -249.46621 75.285339 546.6841 -343.96746 0 1433500 -343.96912 -343.96912 -7.1579486 -1.3973809 1.3138137 -21.390279 -343.96912 0 1433600 -343.96914 -343.96914 -1.3947064 -1.3390567 -2.3645041 -0.48055852 -343.96914 0 1433700 -343.96914 -343.96914 -0.13373635 1.0243883 -1.1738534 -0.25174402 -343.96914 0 1433800 -343.96914 -343.96914 0.13761304 0.45839364 0.39937598 -0.4449305 -343.96914 0 1433900 -343.96914 -343.96914 -0.030851307 -0.034558373 -0.030569636 -0.027425913 -343.96914 0 1434000 -343.96914 -343.96914 -0.0013553749 -0.0013724486 -0.00069429708 -0.001999379 -343.96914 0 1434100 -343.96914 -343.96914 -7.8853928e-05 -7.1083255e-05 -5.73631e-05 -0.00010811543 -343.96914 0 1434183 -343.96914 -343.96914 -1.2609306e-08 -1.3314677e-08 -1.2744577e-08 -1.1768663e-08 -343.96914 0 Loop time of 16.5952 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 = -343.967455309 -343.969136065 -343.969136065 Force two-norm initial, final = 0.767679 3.3831e-11 Force max component initial, final = 0.671559 1.63607e-11 Final line search alpha, max atom move = 1 1.63607e-11 Iterations, force evaluations = 782 1564 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.008 | 15.008 | 15.008 | 0.0 | 90.44 Neigh | 0.52295 | 0.52295 | 0.52295 | 0.0 | 3.15 Comm | 0.30195 | 0.30195 | 0.30195 | 0.0 | 1.82 Output | 0.00025582 | 0.00025582 | 0.00025582 | 0.0 | 0.00 Modify | 0.021986 | 0.021986 | 0.021986 | 0.0 | 0.13 Other | | 0.7396 | | | 4.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5724 ave 5724 max 5724 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35794 ave 35794 max 35794 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35794 Ave neighs/atom = 308.569 Neighbor list builds = 80 Dangerous builds = 46 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1434183 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1434183 -343.91636 -343.91636 100.05282 -169.20235 63.428302 405.93249 -343.91636 0 1434200 -343.91713 -343.91713 -4.4608183 15.287796 -36.221143 7.550893 -343.91713 0 1434300 -343.91725 -343.91725 -5.6565971 1.6937634 -0.46943699 -18.194118 -343.91725 0 1434400 -343.91726 -343.91726 -1.7591451 -1.1054898 -0.12704368 -4.0449017 -343.91726 0 1434500 -343.91726 -343.91726 -0.33451623 -0.25645671 -0.62773544 -0.11935654 -343.91726 0 1434600 -343.91726 -343.91726 -0.094587704 -0.084695859 0.46009303 -0.65916028 -343.91726 0 1434700 -343.91726 -343.91726 -0.045039105 0.050737927 0.083891071 -0.26974631 -343.91726 0 1434767 -343.91726 -343.91726 0.047502075 0.07998252 0.01253802 0.049985684 -343.91726 0 Loop time of 12.7499 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 = -343.916364455 -343.917256116 -343.917256116 Force two-norm initial, final = 0.562543 0.000121778 Force max component initial, final = 0.498731 9.82879e-05 Final line search alpha, max atom move = 1 9.82879e-05 Iterations, force evaluations = 584 1168 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.973 | 10.973 | 10.973 | 0.0 | 86.06 Neigh | 0.87408 | 0.87408 | 0.87408 | 0.0 | 6.86 Comm | 0.2565 | 0.2565 | 0.2565 | 0.0 | 2.01 Output | 0.020563 | 0.020563 | 0.020563 | 0.0 | 0.16 Modify | 0.0012133 | 0.0012133 | 0.0012133 | 0.0 | 0.01 Other | | 0.6247 | | | 4.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5724 ave 5724 max 5724 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35794 ave 35794 max 35794 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35794 Ave neighs/atom = 308.569 Neighbor list builds = 121 Dangerous builds = 73 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1434767 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1434767 -343.88768 -343.88768 43.160206 -103.0529 22.394813 210.1387 -343.88768 0 1434800 -343.88794 -343.88794 -16.852416 -26.379409 -35.368079 11.190239 -343.88794 0 1434900 -343.88795 -343.88795 0.24070832 -1.512757 -0.16967183 2.4045538 -343.88795 0 1435000 -343.88796 -343.88796 -0.24263877 0.13519144 0.3843336 -1.2474414 -343.88796 0 1435100 -343.88796 -343.88796 -0.10908999 -0.69343684 -0.33911829 0.70528516 -343.88796 0 1435200 -343.88796 -343.88796 0.01784656 0.025643999 0.020279215 0.0076164673 -343.88796 0 1435239 -343.88796 -343.88796 -0.060247762 -0.097037207 -0.026278803 -0.057427277 -343.88796 0 Loop time of 10.1 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 = -343.887681785 -343.887955732 -343.887955732 Force two-norm initial, final = 0.298781 0.000166553 Force max component initial, final = 0.25821 0.000119248 Final line search alpha, max atom move = 1 0.000119248 Iterations, force evaluations = 472 944 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.0232 | 9.0232 | 9.0232 | 0.0 | 89.34 Neigh | 0.33232 | 0.33232 | 0.33232 | 0.0 | 3.29 Comm | 0.26107 | 0.26107 | 0.26107 | 0.0 | 2.58 Output | 0.0001955 | 0.0001955 | 0.0001955 | 0.0 | 0.00 Modify | 0.00096941 | 0.00096941 | 0.00096941 | 0.0 | 0.01 Other | | 0.4823 | | | 4.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5724 ave 5724 max 5724 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35822 ave 35822 max 35822 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35822 Ave neighs/atom = 308.81 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 : 1435239 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1435239 -343.88218 -343.88218 10.187886 -15.03113 6.7415357 38.853252 -343.88218 0 1435300 -343.8822 -343.8822 3.063569 3.2190857 1.6333284 4.3382928 -343.8822 0 1435400 -343.8822 -343.8822 1.1269033 0.25343422 1.9768797 1.150396 -343.8822 0 1435500 -343.8822 -343.8822 0.14122412 -0.037197103 0.030501854 0.43036759 -343.8822 0 1435600 -343.8822 -343.8822 -0.0089770398 0.058447147 -0.01178359 -0.073594676 -343.8822 0 1435700 -343.8822 -343.8822 0.043673565 0.042567707 0.029441851 0.059011137 -343.8822 0 1435800 -343.8822 -343.8822 -0.0018233545 -0.0019970852 -0.0016290572 -0.0018439211 -343.8822 0 1435871 -343.8822 -343.8822 -0.00019014203 -0.00013041889 -0.00014599658 -0.00029401062 -343.8822 0 Loop time of 13.0484 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 = -343.882176022 -343.882201643 -343.882201643 Force two-norm initial, final = 0.0566836 4.45221e-07 Force max component initial, final = 0.047744 3.61286e-07 Final line search alpha, max atom move = 1 3.61286e-07 Iterations, force evaluations = 632 1264 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.06 | 12.06 | 12.06 | 0.0 | 92.42 Neigh | 0.091122 | 0.091122 | 0.091122 | 0.0 | 0.70 Comm | 0.21829 | 0.21829 | 0.21829 | 0.0 | 1.67 Output | 0.00021362 | 0.00021362 | 0.00021362 | 0.0 | 0.00 Modify | 0.0013258 | 0.0013258 | 0.0013258 | 0.0 | 0.01 Other | | 0.6778 | | | 5.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5716 ave 5716 max 5716 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35802 ave 35802 max 35802 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35802 Ave neighs/atom = 308.638 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 : 1435871 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1435871 -343.9001 -343.9001 -33.324708 58.847372 -15.950173 -142.87132 -343.9001 0 1435900 -343.9002 -343.9002 3.0463758 9.6898348 6.9541065 -7.5048138 -343.9002 0 1436000 -343.90021 -343.90021 -1.839856 -2.8955079 -2.5735834 -0.050476665 -343.90021 0 1436100 -343.90021 -343.90021 -0.11926711 -0.36382906 0.39722773 -0.3912 -343.90021 0 1436200 -343.90021 -343.90021 0.15575271 -0.049704077 0.269155 0.24780719 -343.90021 0 1436300 -343.90021 -343.90021 -0.014188997 -0.098043614 -0.0076153177 0.063091942 -343.90021 0 1436400 -343.90021 -343.90021 0.023296589 0.041708068 0.025434483 0.0027472161 -343.90021 0 1436484 -343.90021 -343.90021 -0.040201298 -0.040105566 -0.048469554 -0.032028774 -343.90021 0 Loop time of 12.8855 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 = -343.900096643 -343.900210692 -343.900210692 Force two-norm initial, final = 0.196813 9.02123e-05 Force max component initial, final = 0.175566 5.956e-05 Final line search alpha, max atom move = 1 5.956e-05 Iterations, force evaluations = 613 1226 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.675 | 11.675 | 11.675 | 0.0 | 90.61 Neigh | 0.28583 | 0.28583 | 0.28583 | 0.0 | 2.22 Comm | 0.2153 | 0.2153 | 0.2153 | 0.0 | 1.67 Output | 0.0002408 | 0.0002408 | 0.0002408 | 0.0 | 0.00 Modify | 0.0012906 | 0.0012906 | 0.0012906 | 0.0 | 0.01 Other | | 0.7078 | | | 5.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5716 ave 5716 max 5716 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35794 ave 35794 max 35794 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35794 Ave neighs/atom = 308.569 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 : 1436484 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1436484 -343.94096 -343.94096 -66.857528 141.65352 -42.607075 -299.61903 -343.94096 0 1436500 -343.94142 -343.94142 17.9885 20.962897 21.284766 11.717837 -343.94142 0 1436600 -343.94149 -343.94149 0.67538103 3.8341162 -2.3588345 0.55086139 -343.94149 0 1436700 -343.94149 -343.94149 0.5316587 0.54339265 0.46073005 0.59085339 -343.94149 0 1436800 -343.94149 -343.94149 -0.11840615 -0.287958 -0.068562949 0.0013025075 -343.94149 0 1436900 -343.94149 -343.94149 0.090643459 0.16897399 0.062766454 0.040189933 -343.94149 0 1437000 -343.94149 -343.94149 0.00029696048 0.00030243156 0.0023847489 -0.001796299 -343.94149 0 1437075 -343.94149 -343.94149 -0.0084023644 -0.0058936724 -0.012273124 -0.0070402968 -343.94149 0 Loop time of 12.5928 on 1 procs for 591 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.940959673 -343.941489603 -343.941489603 Force two-norm initial, final = 0.423552 1.9152e-05 Force max component initial, final = 0.36817 1.50804e-05 Final line search alpha, max atom move = 1 1.50804e-05 Iterations, force evaluations = 591 1182 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.47 | 11.47 | 11.47 | 0.0 | 91.08 Neigh | 0.40238 | 0.40238 | 0.40238 | 0.0 | 3.20 Comm | 0.27199 | 0.27199 | 0.27199 | 0.0 | 2.16 Output | 0.00023293 | 0.00023293 | 0.00023293 | 0.0 | 0.00 Modify | 0.001265 | 0.001265 | 0.001265 | 0.0 | 0.01 Other | | 0.447 | | | 3.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5708 ave 5708 max 5708 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35774 ave 35774 max 35774 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35774 Ave neighs/atom = 308.397 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 : 1437075 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1437075 -344.00347 -344.00347 -109.85755 200.68043 -69.006343 -461.24675 -344.00347 0 1437100 -344.00459 -344.00459 -5.779847 -19.274368 -0.27797893 2.2128064 -344.00459 0 1437200 -344.00471 -344.00471 -12.064341 -16.588949 -4.679801 -14.924273 -344.00471 0 1437300 -344.00471 -344.00471 1.1710607 0.1160761 0.39523532 3.0018708 -344.00471 0 1437400 -344.00471 -344.00471 0.16241528 0.59198868 0.059376866 -0.16411972 -344.00471 0 1437500 -344.00471 -344.00471 0.024701391 0.10039999 0.30267281 -0.32896863 -344.00471 0 1437600 -344.00471 -344.00471 0.042384278 -0.012555412 0.093073063 0.046635182 -344.00471 0 1437633 -344.00471 -344.00471 0.0080785525 0.0071141421 0.032313421 -0.015191905 -344.00471 0 Loop time of 12.0213 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 = -344.003471238 -344.004708198 -344.004708198 Force two-norm initial, final = 0.643457 4.87254e-05 Force max component initial, final = 0.566727 3.97001e-05 Final line search alpha, max atom move = 1 3.97001e-05 Iterations, force evaluations = 558 1116 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.725 | 10.725 | 10.725 | 0.0 | 89.22 Neigh | 0.52944 | 0.52944 | 0.52944 | 0.0 | 4.40 Comm | 0.21057 | 0.21057 | 0.21057 | 0.0 | 1.75 Output | 0.00022101 | 0.00022101 | 0.00022101 | 0.0 | 0.00 Modify | 0.0012264 | 0.0012264 | 0.0012264 | 0.0 | 0.01 Other | | 0.5549 | | | 4.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5716 ave 5716 max 5716 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35771 ave 35771 max 35771 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35771 Ave neighs/atom = 308.371 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 : 1437633 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1437633 -344.08563 -344.08563 -139.8047 269.95057 -90.864725 -598.49996 -344.08563 0 1437700 -344.08767 -344.08767 -6.3392897 -16.772575 -22.082594 19.8373 -344.08767 0 1437800 -344.08775 -344.08775 -0.14398761 0.82249685 0.42505164 -1.6795113 -344.08775 0 1437900 -344.08775 -344.08775 0.46830807 0.44769074 0.40191338 0.5553201 -344.08775 0 1438000 -344.08775 -344.08775 0.061155882 -0.15702913 0.016529968 0.32396681 -344.08775 0 1438100 -344.08775 -344.08775 0.31107756 0.36696717 0.23860896 0.32765653 -344.08775 0 1438200 -344.08775 -344.08775 0.066375378 0.053281446 0.090316038 0.055528651 -344.08775 0 1438300 -344.08775 -344.08775 0.064146596 0.13005722 0.087460657 -0.025078089 -344.08775 0 1438400 -344.08775 -344.08775 0.0022610505 0.0032245668 -0.00021927452 0.0037778593 -344.08775 0 1438500 -344.08775 -344.08775 0.00027829006 0.00046327782 4.0320541e-05 0.00033127181 -344.08775 0 1438523 -344.08775 -344.08775 -0.0011048515 -0.00091865644 -0.0011110369 -0.0012848612 -344.08775 0 Loop time of 19.0241 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 = -344.085632616 -344.087745919 -344.087745919 Force two-norm initial, final = 0.83974 3.67049e-06 Force max component initial, final = 0.735269 1.57859e-06 Final line search alpha, max atom move = 1 1.57859e-06 Iterations, force evaluations = 890 1780 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.194 | 17.194 | 17.194 | 0.0 | 90.38 Neigh | 0.65559 | 0.65559 | 0.65559 | 0.0 | 3.45 Comm | 0.38343 | 0.38343 | 0.38343 | 0.0 | 2.02 Output | 0.00034165 | 0.00034165 | 0.00034165 | 0.0 | 0.00 Modify | 0.0018973 | 0.0018973 | 0.0018973 | 0.0 | 0.01 Other | | 0.7888 | | | 4.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5716 ave 5716 max 5716 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35759 ave 35759 max 35759 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35759 Ave neighs/atom = 308.267 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 : 1438523 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1438523 -344.18451 -344.18451 -164.00629 325.315 -108.06172 -709.27214 -344.18451 0 1438600 -344.18749 -344.18749 -3.2229871 -28.201842 10.705525 7.8273563 -344.18749 0 1438700 -344.18753 -344.18753 -5.6191601 -12.08903 2.1367558 -6.9052058 -344.18753 0 1438800 -344.18753 -344.18753 -0.26981861 -0.97568175 -0.23797212 0.40419805 -344.18753 0 1438900 -344.18753 -344.18753 0.71294392 -0.17357678 0.97996289 1.3324456 -344.18753 0 1439000 -344.18753 -344.18753 -0.099889938 -0.17094998 0.0051982899 -0.13391812 -344.18753 0 1439100 -344.18753 -344.18753 -0.015169096 0.014111665 0.040485224 -0.10010418 -344.18753 0 1439200 -344.18753 -344.18753 -0.00067914227 7.9778874e-05 -0.0012034764 -0.00091372923 -344.18753 0 1439219 -344.18753 -344.18753 -0.00016004311 0.0024562297 -0.00079396455 -0.0021423944 -344.18753 0 Loop time of 14.907 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 = -344.184506381 -344.187531272 -344.187531272 Force two-norm initial, final = 0.997972 4.47929e-06 Force max component initial, final = 0.8712 3.01578e-06 Final line search alpha, max atom move = 1 3.01578e-06 Iterations, force evaluations = 696 1392 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.257 | 13.257 | 13.257 | 0.0 | 88.93 Neigh | 0.59618 | 0.59618 | 0.59618 | 0.0 | 4.00 Comm | 0.26062 | 0.26062 | 0.26062 | 0.0 | 1.75 Output | 0.00027013 | 0.00027013 | 0.00027013 | 0.0 | 0.00 Modify | 0.0015297 | 0.0015297 | 0.0015297 | 0.0 | 0.01 Other | | 0.7915 | | | 5.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5716 ave 5716 max 5716 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35786 ave 35786 max 35786 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35786 Ave neighs/atom = 308.5 Neighbor list builds = 91 Dangerous builds = 50 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1439219 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1439219 -344.29565 -344.29565 -182.123 352.856 -114.49308 -784.73192 -344.29565 0 1439300 -344.29936 -344.29936 4.4783446 15.857309 -27.488901 25.066626 -344.29936 0 1439400 -344.29943 -344.29943 -0.35027396 -1.8110381 0.19378859 0.56642766 -344.29943 0 1439500 -344.29943 -344.29943 0.73610818 -0.1775602 2.7098811 -0.32399637 -344.29943 0 1439600 -344.29943 -344.29943 0.080290677 0.072242952 -0.23964255 0.40827163 -344.29943 0 1439700 -344.29943 -344.29943 0.011774383 0.012010694 0.011318586 0.011993869 -344.29943 0 1439800 -344.29943 -344.29943 1.6751839e-05 0.00027857692 -0.00019557757 -3.2743833e-05 -344.29943 0 1439900 -344.29943 -344.29943 -0.00010082961 -9.6766545e-05 -0.00011029807 -9.5424219e-05 -344.29943 0 1440000 -344.29943 -344.29943 8.9750418e-08 -2.9825273e-08 1.971175e-07 1.0195903e-07 -344.29943 0 1440100 -344.29943 -344.29943 1.6496645e-09 -3.5452722e-09 1.3581575e-08 -5.0873096e-09 -344.29943 0 1440196 -344.29943 -344.29943 -9.3471502e-10 1.9208075e-09 -1.1252959e-08 6.5280065e-09 -344.29943 0 Loop time of 20.7746 on 1 procs for 977 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -344.295649737 -344.299429827 -344.299429827 Force two-norm initial, final = 1.10011 1.67642e-11 Force max component initial, final = 0.963689 1.38176e-11 Final line search alpha, max atom move = 1 1.38176e-11 Iterations, force evaluations = 977 1954 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.698 | 18.698 | 18.698 | 0.0 | 90.00 Neigh | 0.74697 | 0.74697 | 0.74697 | 0.0 | 3.60 Comm | 0.46287 | 0.46287 | 0.46287 | 0.0 | 2.23 Output | 0.016622 | 0.016622 | 0.016622 | 0.0 | 0.08 Modify | 0.0020838 | 0.0020838 | 0.0020838 | 0.0 | 0.01 Other | | 0.8479 | | | 4.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5716 ave 5716 max 5716 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35806 ave 35806 max 35806 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35806 Ave neighs/atom = 308.672 Neighbor list builds = 112 Dangerous builds = 64 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1440196 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1440196 -344.41268 -344.41268 -195.40862 360.20301 -127.90381 -818.52507 -344.41268 0 1440200 -344.41478 -344.41478 728.47017 787.45508 748.11951 649.83591 -344.41478 0 1440300 -344.41685 -344.41685 -4.2105445 -12.822095 1.2825903 -1.0921283 -344.41685 0 1440400 -344.41687 -344.41687 2.1053358 6.8724739 0.81619721 -1.3726636 -344.41687 0 1440500 -344.41687 -344.41687 0.13697057 -1.5754601 -1.0500894 3.0364613 -344.41687 0 1440600 -344.41687 -344.41687 0.035493548 0.014627228 0.14308975 -0.051236334 -344.41687 0 1440700 -344.41687 -344.41687 -0.10933373 0.042289931 -0.17662226 -0.19366888 -344.41687 0 1440800 -344.41687 -344.41687 -0.039258315 -0.016262794 -0.074869857 -0.026642294 -344.41687 0 1440861 -344.41687 -344.41687 -0.012389503 -0.0072883926 -0.023639758 -0.0062403585 -344.41687 0 Loop time of 14.426 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 = -344.412681724 -344.416869872 -344.416869872 Force two-norm initial, final = 1.14516 3.64593e-05 Force max component initial, final = 1.00496 2.90211e-05 Final line search alpha, max atom move = 1 2.90211e-05 Iterations, force evaluations = 665 1330 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.674 | 12.674 | 12.674 | 0.0 | 87.86 Neigh | 0.7921 | 0.7921 | 0.7921 | 0.0 | 5.49 Comm | 0.25209 | 0.25209 | 0.25209 | 0.0 | 1.75 Output | 0.00028872 | 0.00028872 | 0.00028872 | 0.0 | 0.00 Modify | 0.00141 | 0.00141 | 0.00141 | 0.0 | 0.01 Other | | 0.7059 | | | 4.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5716 ave 5716 max 5716 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35830 ave 35830 max 35830 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35830 Ave neighs/atom = 308.879 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 : 1440861 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1440861 -344.52774 -344.52774 -191.84815 362.35908 -133.32912 -804.5744 -344.52774 0 1440900 -344.53154 -344.53154 -20.743187 -19.689607 27.331759 -69.871712 -344.53154 0 1441000 -344.53179 -344.53179 -3.4834157 -0.57160556 -4.3472633 -5.5313783 -344.53179 0 1441100 -344.53179 -344.53179 0.25550532 0.69481977 0.39794885 -0.32625266 -344.53179 0 1441200 -344.53179 -344.53179 0.71666389 1.2996509 -0.17701718 1.027358 -344.53179 0 1441300 -344.53179 -344.53179 0.093091515 0.07117459 0.13860219 0.06949776 -344.53179 0 1441400 -344.53179 -344.53179 0.012841883 0.023715142 -0.0067471048 0.021557612 -344.53179 0 1441500 -344.53179 -344.53179 0.00076688126 6.0205426e-05 0.00037690128 0.0018635371 -344.53179 0 1441600 -344.53179 -344.53179 0.0001366663 0.00014694411 0.00010201332 0.00016104149 -344.53179 0 1441689 -344.53179 -344.53179 -1.5872956e-08 5.5494922e-08 -4.8585997e-08 -5.4527792e-08 -344.53179 0 Loop time of 17.7196 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 = -344.527736284 -344.531791993 -344.531791993 Force two-norm initial, final = 1.13022 1.13777e-10 Force max component initial, final = 0.987603 6.80851e-11 Final line search alpha, max atom move = 1 6.80851e-11 Iterations, force evaluations = 828 1656 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.567 | 15.567 | 15.567 | 0.0 | 87.85 Neigh | 0.68112 | 0.68112 | 0.68112 | 0.0 | 3.84 Comm | 0.35017 | 0.35017 | 0.35017 | 0.0 | 1.98 Output | 0.020719 | 0.020719 | 0.020719 | 0.0 | 0.12 Modify | 0.0018129 | 0.0018129 | 0.0018129 | 0.0 | 0.01 Other | | 1.099 | | | 6.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5716 ave 5716 max 5716 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35850 ave 35850 max 35850 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35850 Ave neighs/atom = 309.052 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 : 1441689 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1441689 -344.63098 -344.63098 -170.85006 318.18936 -123.12026 -707.6193 -344.63098 0 1441700 -344.63357 -344.63357 -50.724549 -57.703385 -48.439216 -46.031047 -344.63357 0 1441800 -344.63421 -344.63421 -8.0085596 -4.0455916 -4.12076 -15.859327 -344.63421 0 1441900 -344.63421 -344.63421 -0.20090796 1.0228382 0.10155659 -1.7271186 -344.63421 0 1442000 -344.63421 -344.63421 -0.22681626 0.17487064 -0.18686598 -0.66845345 -344.63421 0 1442100 -344.63421 -344.63421 0.032983059 -0.13050318 -0.10778882 0.33724118 -344.63421 0 1442200 -344.63421 -344.63421 -0.011469725 -0.015751656 -0.023932414 0.0052748959 -344.63421 0 1442300 -344.63421 -344.63421 -2.8252362e-05 -2.674643e-06 7.753562e-06 -8.9836004e-05 -344.63421 0 1442400 -344.63421 -344.63421 2.7175036e-05 2.7550287e-05 2.6857384e-05 2.7117438e-05 -344.63421 0 1442500 -344.63421 -344.63421 2.920778e-07 4.40674e-07 2.2222571e-07 2.1333369e-07 -344.63421 0 1442598 -344.63421 -344.63421 2.6905734e-10 -6.0269626e-10 4.5823428e-10 9.5163399e-10 -344.63421 0 Loop time of 19.2048 on 1 procs for 909 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -344.630984287 -344.634213496 -344.634213496 Force two-norm initial, final = 0.99557 2.87951e-12 Force max component initial, final = 0.868398 1.16801e-12 Final line search alpha, max atom move = 1 1.16801e-12 Iterations, force evaluations = 909 1818 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.547 | 17.547 | 17.547 | 0.0 | 91.37 Neigh | 0.40991 | 0.40991 | 0.40991 | 0.0 | 2.13 Comm | 0.23514 | 0.23514 | 0.23514 | 0.0 | 1.22 Output | 0.00033116 | 0.00033116 | 0.00033116 | 0.0 | 0.00 Modify | 0.0019708 | 0.0019708 | 0.0019708 | 0.0 | 0.01 Other | | 1.011 | | | 5.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5716 ave 5716 max 5716 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35866 ave 35866 max 35866 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35866 Ave neighs/atom = 309.19 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 : 1442598 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1442598 -344.71144 -344.71144 -116.31052 270.99183 -99.269909 -520.65349 -344.71144 0 1442600 -344.71159 -344.71159 -92.69576 -170.07671 -100.53502 -7.4755469 -344.71159 0 1442700 -344.71332 -344.71332 -10.19168 -10.207977 -1.1835781 -19.183486 -344.71332 0 1442800 -344.71333 -344.71333 -0.64561056 0.049442244 -0.23266201 -1.7536119 -344.71333 0 1442900 -344.71333 -344.71333 -0.8762701 -1.0594582 -1.6905253 0.12117323 -344.71333 0 1443000 -344.71333 -344.71333 0.4016347 0.23514247 0.57254893 0.39721269 -344.71333 0 1443100 -344.71333 -344.71333 0.00011364586 0.023058835 0.017705606 -0.040423503 -344.71333 0 1443134 -344.71333 -344.71333 -0.00060628581 -0.00021530573 -0.00066001543 -0.00094353628 -344.71333 0 Loop time of 11.7018 on 1 procs for 536 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -344.711435779 -344.713332236 -344.713332236 Force two-norm initial, final = 0.7553 2.41051e-06 Force max component initial, final = 0.638828 1.15783e-06 Final line search alpha, max atom move = 1 1.15783e-06 Iterations, force evaluations = 536 1072 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.31 | 10.31 | 10.31 | 0.0 | 88.10 Neigh | 0.63218 | 0.63218 | 0.63218 | 0.0 | 5.40 Comm | 0.19872 | 0.19872 | 0.19872 | 0.0 | 1.70 Output | 0.00020695 | 0.00020695 | 0.00020695 | 0.0 | 0.00 Modify | 0.0011823 | 0.0011823 | 0.0011823 | 0.0 | 0.01 Other | | 0.56 | | | 4.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5716 ave 5716 max 5716 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35862 ave 35862 max 35862 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35862 Ave neighs/atom = 309.155 Neighbor list builds = 94 Dangerous builds = 54 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1443134 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1443134 -344.75872 -344.75872 -78.519289 162.37778 -80.033366 -317.90228 -344.75872 0 1443200 -344.7594 -344.7594 -9.3841546 -0.94119991 -20.635082 -6.5761824 -344.7594 0 1443300 -344.75942 -344.75942 -1.8436331 -1.8321965 -1.5451788 -2.1535238 -344.75942 0 1443400 -344.75942 -344.75942 -1.5156534 -2.0235905 -1.7242383 -0.79913137 -344.75942 0 1443500 -344.75942 -344.75942 -0.77310496 -0.18023523 -1.8236772 -0.31540241 -344.75942 0 1443600 -344.75942 -344.75942 -0.30123132 -0.51573553 -0.23125971 -0.15669873 -344.75942 0 1443700 -344.75942 -344.75942 -0.061555062 0.039423513 0.0088509474 -0.23293965 -344.75942 0 1443800 -344.75942 -344.75942 0.043434237 0.071543319 0.074522131 -0.01576274 -344.75942 0 1443900 -344.75942 -344.75942 -0.017636927 -0.024045269 -0.0041401398 -0.024725371 -344.75942 0 1444000 -344.75942 -344.75942 -7.2374168e-07 -1.8676978e-06 4.6233437e-06 -4.9268708e-06 -344.75942 0 1444100 -344.75942 -344.75942 1.1131354e-10 -1.3645325e-07 1.3741775e-07 -6.3056173e-10 -344.75942 0 1444200 -344.75942 -344.75942 -4.567728e-10 1.9206585e-09 -1.8179155e-09 -1.4730614e-09 -344.75942 0 1444267 -344.75942 -344.75942 1.9900193e-08 -2.6464158e-08 2.2851638e-08 6.3313099e-08 -344.75942 0 Loop time of 23.8153 on 1 procs for 1133 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -344.758718377 -344.759419653 -344.759419653 Force two-norm initial, final = 0.463537 8.90375e-11 Force max component initial, final = 0.390007 7.76785e-11 Final line search alpha, max atom move = 1 7.76785e-11 Iterations, force evaluations = 1133 2266 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.442 | 21.442 | 21.442 | 0.0 | 90.04 Neigh | 0.49898 | 0.49898 | 0.49898 | 0.0 | 2.10 Comm | 0.54319 | 0.54319 | 0.54319 | 0.0 | 2.28 Output | 0.00044417 | 0.00044417 | 0.00044417 | 0.0 | 0.00 Modify | 0.0023973 | 0.0023973 | 0.0023973 | 0.0 | 0.01 Other | | 1.328 | | | 5.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5716 ave 5716 max 5716 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35850 ave 35850 max 35850 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35850 Ave neighs/atom = 309.052 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 : 1444267 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1444267 -344.76567 -344.76567 -7.9818664 57.124017 -46.233739 -34.835877 -344.76567 0 1444300 -344.76572 -344.76572 4.9526979 -0.097537509 7.4804306 7.4752006 -344.76572 0 1444400 -344.76572 -344.76572 -1.5165795 -3.4397253 -0.21839999 -0.89161329 -344.76572 0 1444500 -344.76572 -344.76572 0.78767977 2.8974138 0.82638332 -1.3607578 -344.76572 0 1444600 -344.76572 -344.76572 -1.0280343 -1.7370706 -1.5158038 0.16877149 -344.76572 0 1444700 -344.76573 -344.76573 -0.12198053 -0.26851172 -0.24080178 0.1433719 -344.76573 0 1444800 -344.76573 -344.76573 -0.0027447754 -0.018541043 -0.016872204 0.027178921 -344.76573 0 1444900 -344.76573 -344.76573 -0.0016077929 -0.0021621983 -0.0021182907 -0.00054288953 -344.76573 0 1445000 -344.76573 -344.76573 -0.00070778444 -0.0018438418 0.00017318747 -0.000452699 -344.76573 0 1445100 -344.76573 -344.76573 1.4585668e-09 -1.9625287e-08 8.6844114e-09 1.5316576e-08 -344.76573 0 1445106 -344.76573 -344.76573 -4.2422783e-08 -6.4937511e-08 -2.0756184e-08 -4.1574653e-08 -344.76573 0 Loop time of 17.4622 on 1 procs for 839 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -344.76567192 -344.765725101 -344.765725101 Force two-norm initial, final = 0.105058 1.16486e-10 Force max component initial, final = 0.0700746 7.96552e-11 Final line search alpha, max atom move = 1 7.96552e-11 Iterations, force evaluations = 839 1678 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.015 | 16.015 | 16.015 | 0.0 | 91.71 Neigh | 0.15044 | 0.15044 | 0.15044 | 0.0 | 0.86 Comm | 0.32173 | 0.32173 | 0.32173 | 0.0 | 1.84 Output | 0.00033951 | 0.00033951 | 0.00033951 | 0.0 | 0.00 Modify | 0.022123 | 0.022123 | 0.022123 | 0.0 | 0.13 Other | | 0.953 | | | 5.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5716 ave 5716 max 5716 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35842 ave 35842 max 35842 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35842 Ave neighs/atom = 308.983 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 : 1445106 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1445106 -344.73023 -344.73023 53.630636 -65.961175 -11.761628 238.61471 -344.73023 0 1445200 -344.73063 -344.73063 0.41956025 1.9692265 -0.0069021103 -0.70364364 -344.73063 0 1445300 -344.73064 -344.73064 2.2219054 1.8534664 5.3521975 -0.53994775 -344.73064 0 1445400 -344.73064 -344.73064 0.49342405 0.88406437 0.58186482 0.014342959 -344.73064 0 1445500 -344.73064 -344.73064 0.031348989 0.12230692 -0.026120565 -0.0021393901 -344.73064 0 1445600 -344.73064 -344.73064 0.00021454362 0.00016587818 0.00017647046 0.00030128222 -344.73064 0 1445700 -344.73064 -344.73064 1.1318292e-05 1.2733637e-05 8.9817137e-06 1.2239525e-05 -344.73064 0 1445800 -344.73064 -344.73064 -1.1041806e-07 -2.1658782e-07 -1.3411596e-07 1.9449592e-08 -344.73064 0 1445811 -344.73064 -344.73064 6.1644679e-08 3.8212743e-08 4.1406952e-08 1.0531434e-07 -344.73064 0 Loop time of 15.0715 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 = -344.730227275 -344.730638086 -344.730638086 Force two-norm initial, final = 0.317505 1.88076e-10 Force max component initial, final = 0.292709 1.29182e-10 Final line search alpha, max atom move = 1 1.29182e-10 Iterations, force evaluations = 705 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.492 | 13.492 | 13.492 | 0.0 | 89.52 Neigh | 0.48109 | 0.48109 | 0.48109 | 0.0 | 3.19 Comm | 0.2895 | 0.2895 | 0.2895 | 0.0 | 1.92 Output | 0.00026512 | 0.00026512 | 0.00026512 | 0.0 | 0.00 Modify | 0.0015411 | 0.0015411 | 0.0015411 | 0.0 | 0.01 Other | | 0.8068 | | | 5.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5724 ave 5724 max 5724 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35858 ave 35858 max 35858 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35858 Ave neighs/atom = 309.121 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 : 1445811 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1445811 -344.65641 -344.65641 127.71959 -171.19299 30.553684 523.79808 -344.65641 0 1445900 -344.65809 -344.65809 2.0436035 6.4932798 -3.4568217 3.0943524 -344.65809 0 1446000 -344.6581 -344.6581 1.7188653 3.8604735 0.83571287 0.46040945 -344.6581 0 1446100 -344.6581 -344.6581 -1.9815238 -2.6609721 -0.97712172 -2.3064775 -344.6581 0 1446200 -344.6581 -344.6581 0.012187556 0.55332439 -1.1472853 0.63052361 -344.6581 0 1446300 -344.6581 -344.6581 0.0031729841 0.011885234 0.01819917 -0.020565452 -344.6581 0 1446336 -344.6581 -344.6581 0.0023161744 0.002738129 0.010689621 -0.0064792266 -344.6581 0 Loop time of 11.3407 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 = -344.656406475 -344.658104921 -344.658104921 Force two-norm initial, final = 0.702066 2.69508e-05 Force max component initial, final = 0.642582 1.31148e-05 Final line search alpha, max atom move = 1 1.31148e-05 Iterations, force evaluations = 525 1050 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.9547 | 9.9547 | 9.9547 | 0.0 | 87.78 Neigh | 0.54875 | 0.54875 | 0.54875 | 0.0 | 4.84 Comm | 0.31502 | 0.31502 | 0.31502 | 0.0 | 2.78 Output | 0.00019407 | 0.00019407 | 0.00019407 | 0.0 | 0.00 Modify | 0.02157 | 0.02157 | 0.02157 | 0.0 | 0.19 Other | | 0.5005 | | | 4.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5724 ave 5724 max 5724 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35854 ave 35854 max 35854 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35854 Ave neighs/atom = 309.086 Neighbor list builds = 78 Dangerous builds = 50 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1446336 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1446336 -344.55326 -344.55326 171.94646 -271.31676 59.394148 727.76198 -344.55326 0 1446400 -344.55644 -344.55644 7.5104788 2.8852586 11.910281 7.7358963 -344.55644 0 1446500 -344.55652 -344.55652 0.034266026 1.3505185 -1.040589 -0.20713145 -344.55652 0 1446600 -344.55652 -344.55652 0.1390173 0.55973899 -0.55680329 0.4141162 -344.55652 0 1446700 -344.55652 -344.55652 0.012354752 0.016338434 0.0057413593 0.014984462 -344.55652 0 1446800 -344.55652 -344.55652 0.01239448 0.00089783189 0.001339712 0.034945897 -344.55652 0 1446900 -344.55652 -344.55652 -0.024085791 -0.0095403258 -0.0041301886 -0.058586857 -344.55652 0 1447000 -344.55652 -344.55652 0.025464425 0.015391405 0.026153033 0.034848836 -344.55652 0 1447100 -344.55652 -344.55652 0.00010135708 0.0002028682 7.2277182e-06 9.397532e-05 -344.55652 0 1447200 -344.55652 -344.55652 1.175226e-07 2.5775058e-06 -1.4605627e-06 -7.6437531e-07 -344.55652 0 1447300 -344.55652 -344.55652 5.0523767e-09 -2.9112252e-08 1.8654499e-08 2.5614884e-08 -344.55652 0 1447393 -344.55652 -344.55652 -6.3367238e-10 -1.0219355e-09 -1.5321506e-09 6.5306892e-10 -344.55652 0 Loop time of 22.2322 on 1 procs for 1057 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -344.553264787 -344.556521115 -344.556521115 Force two-norm initial, final = 0.990714 4.20461e-12 Force max component initial, final = 0.892919 1.88004e-12 Final line search alpha, max atom move = 1 1.88004e-12 Iterations, force evaluations = 1057 2114 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.148 | 20.148 | 20.148 | 0.0 | 90.63 Neigh | 0.51628 | 0.51628 | 0.51628 | 0.0 | 2.32 Comm | 0.39583 | 0.39583 | 0.39583 | 0.0 | 1.78 Output | 0.00035167 | 0.00035167 | 0.00035167 | 0.0 | 0.00 Modify | 0.022564 | 0.022564 | 0.022564 | 0.0 | 0.10 Other | | 1.149 | | | 5.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5724 ave 5724 max 5724 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35862 ave 35862 max 35862 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35862 Ave neighs/atom = 309.155 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 : 1447393 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1447393 -344.43164 -344.43164 214.91776 -320.98329 75.817347 889.91921 -344.43164 0 1447400 -344.43468 -344.43468 -35.2274 -66.825438 88.340503 -127.19727 -344.43468 0 1447500 -344.43623 -344.43623 8.3509647 19.495398 -12.42228 17.979776 -344.43623 0 1447600 -344.43626 -344.43626 0.29836214 1.5718178 -2.6921296 2.0153982 -344.43626 0 1447700 -344.43626 -344.43626 -0.064800043 0.20143863 0.086488623 -0.48232738 -344.43626 0 1447800 -344.43626 -344.43626 0.0042210928 0.10692648 0.0033784807 -0.097641686 -344.43626 0 1447895 -344.43626 -344.43626 -0.00016476505 -0.00029815602 -0.00030594024 0.0001098011 -344.43626 0 Loop time of 10.8224 on 1 procs for 502 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -344.431638535 -344.436263477 -344.436263477 Force two-norm initial, final = 1.20577 1.36681e-06 Force max component initial, final = 1.09208 3.75489e-07 Final line search alpha, max atom move = 1 3.75489e-07 Iterations, force evaluations = 502 1004 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.5707 | 9.5707 | 9.5707 | 0.0 | 88.43 Neigh | 0.46106 | 0.46106 | 0.46106 | 0.0 | 4.26 Comm | 0.23582 | 0.23582 | 0.23582 | 0.0 | 2.18 Output | 0.00017428 | 0.00017428 | 0.00017428 | 0.0 | 0.00 Modify | 0.0010808 | 0.0010808 | 0.0010808 | 0.0 | 0.01 Other | | 0.5536 | | | 5.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5724 ave 5724 max 5724 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35846 ave 35846 max 35846 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35846 Ave neighs/atom = 309.017 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 : 1447895 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1447895 -344.50062 -344.50062 -106.14812 -0.19547776 136.15073 -454.39961 -344.50062 0 1447900 -344.50146 -344.50146 -30.402653 -32.79116 39.346578 -97.763378 -344.50146 0 1448000 -344.5019 -344.5019 -20.184487 -8.8868064 -36.5293 -15.137353 -344.5019 0 1448100 -344.5019 -344.5019 -1.9876236 -2.3960468 -3.723068 0.15624403 -344.5019 0 1448200 -344.5019 -344.5019 -0.18322864 -0.54887901 0.20799187 -0.20879877 -344.5019 0 1448300 -344.5019 -344.5019 0.024420242 0.018787692 0.059821806 -0.0053487716 -344.5019 0 1448400 -344.5019 -344.5019 0.042616033 0.097293517 -0.0046712893 0.03522587 -344.5019 0 1448500 -344.5019 -344.5019 0.0030859526 -0.00030782771 0.0012129844 0.0083527013 -344.5019 0 1448600 -344.5019 -344.5019 1.198417e-05 -4.6329163e-05 0.00031742724 -0.00023514556 -344.5019 0 1448700 -344.5019 -344.5019 1.5963798e-06 1.5134285e-06 1.3899556e-06 1.8857553e-06 -344.5019 0 1448705 -344.5019 -344.5019 -2.0716121e-08 -1.2762309e-08 -4.163131e-08 -7.7547429e-09 -344.5019 0 Loop time of 17.239 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 = -344.500615824 -344.501903573 -344.501903573 Force two-norm initial, final = 0.60394 2.9015e-10 Force max component initial, final = 0.557754 7.37067e-11 Final line search alpha, max atom move = 1 7.37067e-11 Iterations, force evaluations = 810 1620 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.404 | 15.404 | 15.404 | 0.0 | 89.36 Neigh | 0.6363 | 0.6363 | 0.6363 | 0.0 | 3.69 Comm | 0.29173 | 0.29173 | 0.29173 | 0.0 | 1.69 Output | 0.00035381 | 0.00035381 | 0.00035381 | 0.0 | 0.00 Modify | 0.0017865 | 0.0017865 | 0.0017865 | 0.0 | 0.01 Other | | 0.9048 | | | 5.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5724 ave 5724 max 5724 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35870 ave 35870 max 35870 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35870 Ave neighs/atom = 309.224 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 : 1448705 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1448705 -344.37834 -344.37834 200.73523 -389.04602 119.67494 871.57677 -344.37834 0 1448800 -344.38279 -344.38279 -15.497287 -13.437712 -5.3586638 -27.695486 -344.38279 0 1448900 -344.38283 -344.38283 -3.5921995 -1.2764336 -3.6857644 -5.8144006 -344.38283 0 1449000 -344.38283 -344.38283 0.95627985 1.1749788 1.4483267 0.24553402 -344.38283 0 1449100 -344.38283 -344.38283 -0.25025588 -0.077033595 -0.18713 -0.48660406 -344.38283 0 1449200 -344.38283 -344.38283 0.009906733 0.051126412 -0.013139931 -0.0082662826 -344.38283 0 1449300 -344.38283 -344.38283 0.0019171486 -0.00096864028 0.0050761858 0.0016439002 -344.38283 0 1449400 -344.38283 -344.38283 3.8708882e-06 -4.5942739e-05 -3.236325e-05 8.9918654e-05 -344.38283 0 1449500 -344.38283 -344.38283 -1.813047e-09 -1.3926105e-08 -1.8197299e-08 2.6684263e-08 -344.38283 0 1449582 -344.38283 -344.38283 -5.9247628e-09 -7.3158759e-09 -1.0557432e-08 9.901946e-11 -344.38283 0 Loop time of 19.266 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 = -344.378341904 -344.382830729 -344.382830729 Force two-norm initial, final = 1.22019 1.64912e-11 Force max component initial, final = 1.06969 1.29584e-11 Final line search alpha, max atom move = 1 1.29584e-11 Iterations, force evaluations = 877 1754 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.65 | 16.65 | 16.65 | 0.0 | 86.42 Neigh | 1.1496 | 1.1496 | 1.1496 | 0.0 | 5.97 Comm | 0.62931 | 0.62931 | 0.62931 | 0.0 | 3.27 Output | 0.00034571 | 0.00034571 | 0.00034571 | 0.0 | 0.00 Modify | 0.0018363 | 0.0018363 | 0.0018363 | 0.0 | 0.01 Other | | 0.8351 | | | 4.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5724 ave 5724 max 5724 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35834 ave 35834 max 35834 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35834 Ave neighs/atom = 308.914 Neighbor list builds = 172 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 : 1449582 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1449582 -344.25776 -344.25776 203.12257 -390.26678 119.39618 880.23831 -344.25776 0 1449600 -344.26173 -344.26173 -21.277219 -15.867805 -34.416039 -13.547812 -344.26173 0 1449700 -344.26231 -344.26231 0.17496141 -7.0349427 -2.8755999 10.435427 -344.26231 0 1449800 -344.26232 -344.26232 1.6747895 1.8875144 1.8321807 1.3046732 -344.26232 0 1449900 -344.26232 -344.26232 0.77129458 0.26351051 0.6113 1.4390732 -344.26232 0 1450000 -344.26232 -344.26232 0.098117099 0.21680824 0.24705582 -0.16951276 -344.26232 0 1450100 -344.26232 -344.26232 -0.18194913 -0.1291109 -0.10611419 -0.31062229 -344.26232 0 1450200 -344.26232 -344.26232 0.0053057858 0.035671008 0.0024500266 -0.022203678 -344.26232 0 1450300 -344.26232 -344.26232 -1.5771294e-05 -0.00011709898 -0.00012399463 0.00019377972 -344.26232 0 1450400 -344.26232 -344.26232 1.7654305e-08 8.2442289e-08 1.3299644e-06 -1.3594438e-06 -344.26232 0 1450500 -344.26232 -344.26232 -5.0303269e-09 -1.6347603e-09 -6.4538034e-09 -7.002417e-09 -344.26232 0 1450543 -344.26232 -344.26232 3.5903467e-09 3.2783058e-09 1.2069742e-09 6.2857602e-09 -344.26232 0 Loop time of 20.2994 on 1 procs for 961 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -344.257764574 -344.262317336 -344.262317336 Force two-norm initial, final = 1.23148 1.22758e-11 Force max component initial, final = 1.08056 7.71522e-12 Final line search alpha, max atom move = 1 7.71522e-12 Iterations, force evaluations = 961 1922 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.951 | 17.951 | 17.951 | 0.0 | 88.43 Neigh | 0.66222 | 0.66222 | 0.66222 | 0.0 | 3.26 Comm | 0.52105 | 0.52105 | 0.52105 | 0.0 | 2.57 Output | 0.00035739 | 0.00035739 | 0.00035739 | 0.0 | 0.00 Modify | 0.002013 | 0.002013 | 0.002013 | 0.0 | 0.01 Other | | 1.163 | | | 5.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5724 ave 5724 max 5724 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35818 ave 35818 max 35818 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35818 Ave neighs/atom = 308.776 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 : 1450543 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1450543 -344.14426 -344.14426 197.73821 -370.40105 111.39671 852.21897 -344.14426 0 1450600 -344.14818 -344.14818 -32.351863 11.902397 -63.421994 -45.535991 -344.14818 0 1450700 -344.14836 -344.14836 -18.79186 -7.8020012 -18.433288 -30.140291 -344.14836 0 1450800 -344.14837 -344.14837 1.7732775 2.8202816 1.2790933 1.2204577 -344.14837 0 1450900 -344.14837 -344.14837 0.2656483 0.11726762 0.97672568 -0.29704839 -344.14837 0 1451000 -344.14837 -344.14837 0.044835706 0.0046563012 -0.1390104 0.26886122 -344.14837 0 1451100 -344.14837 -344.14837 0.094066936 0.099932767 0.13832591 0.043942127 -344.14837 0 1451200 -344.14837 -344.14837 -0.071909118 -0.093712644 -0.014028918 -0.10798579 -344.14837 0 1451300 -344.14837 -344.14837 0.0092234401 0.0085977891 0.011507267 0.0075652645 -344.14837 0 1451316 -344.14837 -344.14837 0.00043973767 0.0015112311 0.00016988616 -0.00036190426 -344.14837 0 Loop time of 16.7031 on 1 procs for 773 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -344.144260807 -344.148367193 -344.148367193 Force two-norm initial, final = 1.1868 2.61799e-06 Force max component initial, final = 1.04641 1.85643e-06 Final line search alpha, max atom move = 1 1.85643e-06 Iterations, force evaluations = 773 1546 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.689 | 14.689 | 14.689 | 0.0 | 87.94 Neigh | 0.73037 | 0.73037 | 0.73037 | 0.0 | 4.37 Comm | 0.42699 | 0.42699 | 0.42699 | 0.0 | 2.56 Output | 0.00034809 | 0.00034809 | 0.00034809 | 0.0 | 0.00 Modify | 0.022015 | 0.022015 | 0.022015 | 0.0 | 0.13 Other | | 0.8346 | | | 5.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5716 ave 5716 max 5716 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35810 ave 35810 max 35810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35810 Ave neighs/atom = 308.707 Neighbor list builds = 124 Dangerous builds = 74 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1451316 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1451316 -344.04414 -344.04414 169.43509 -337.08129 97.664069 747.72248 -344.04414 0 1451400 -344.04732 -344.04732 -20.326117 4.5520617 -81.403387 15.872975 -344.04732 0 1451500 -344.04734 -344.04734 1.1978274 3.5496746 1.152521 -1.1087134 -344.04734 0 1451600 -344.04734 -344.04734 1.4243881 2.0744368 1.6465025 0.55222491 -344.04734 0 1451700 -344.04734 -344.04734 -0.15378782 -0.37250438 0.66971295 -0.75857201 -344.04734 0 1451800 -344.04734 -344.04734 -0.12547678 -0.10722526 -0.18358984 -0.085615243 -344.04734 0 1451839 -344.04734 -344.04734 0.07607815 0.065727083 0.063807473 0.098699895 -344.04734 0 Loop time of 11.2762 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 = -344.044135116 -344.04734005 -344.04734005 Force two-norm initial, final = 1.04785 0.000165643 Force max component initial, final = 0.918311 0.000121207 Final line search alpha, max atom move = 1 0.000121207 Iterations, force evaluations = 523 1046 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.7945 | 9.7945 | 9.7945 | 0.0 | 86.86 Neigh | 0.64568 | 0.64568 | 0.64568 | 0.0 | 5.73 Comm | 0.19734 | 0.19734 | 0.19734 | 0.0 | 1.75 Output | 0.00020313 | 0.00020313 | 0.00020313 | 0.0 | 0.00 Modify | 0.0010889 | 0.0010889 | 0.0010889 | 0.0 | 0.01 Other | | 0.6374 | | | 5.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5724 ave 5724 max 5724 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35782 ave 35782 max 35782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35782 Ave neighs/atom = 308.466 Neighbor list builds = 95 Dangerous builds = 57 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1451839 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1451839 -343.96154 -343.96154 154.03864 -268.885 83.981925 647.019 -343.96154 0 1451900 -343.96372 -343.96372 -2.4536633 8.0587387 -13.392029 -2.0276997 -343.96372 0 1452000 -343.9638 -343.9638 -0.22058945 -0.56325392 -3.3258956 3.2273811 -343.9638 0 1452100 -343.9638 -343.9638 1.3345012 -0.12227678 0.92395335 3.2018272 -343.9638 0 1452200 -343.9638 -343.9638 0.26796636 -0.38450533 -0.22332015 1.4117246 -343.9638 0 1452300 -343.9638 -343.9638 -0.0086945087 0.19488594 0.074066558 -0.29503602 -343.9638 0 1452400 -343.9638 -343.9638 0.084875811 0.056750324 -0.10085116 0.29872826 -343.9638 0 1452500 -343.9638 -343.9638 0.097332956 0.095192582 0.13369747 0.063108814 -343.9638 0 1452600 -343.9638 -343.9638 0.034344865 -0.010769183 0.1419047 -0.028100926 -343.9638 0 1452700 -343.9638 -343.9638 -0.0055452276 0.014848552 0.00082818512 -0.032312419 -343.9638 0 1452800 -343.9638 -343.9638 -0.015634967 -0.0098753086 -0.034557418 -0.0024721745 -343.9638 0 1452900 -343.9638 -343.9638 -0.0078720976 -0.0074972348 -0.0085156499 -0.0076034082 -343.9638 0 1453000 -343.9638 -343.9638 0.014094089 0.01610984 0.021492614 0.004679812 -343.9638 0 1453100 -343.9638 -343.9638 0.002220845 0.00045799479 0.0043792362 0.001825304 -343.9638 0 1453200 -343.9638 -343.9638 0.00049292223 0.0018604352 -0.0011258441 0.00074417556 -343.9638 0 1453265 -343.9638 -343.9638 3.8503359e-06 -0.00022422864 -0.00044587877 0.00068165841 -343.9638 0 Loop time of 29.7272 on 1 procs for 1426 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.961538385 -343.963799005 -343.963799005 Force two-norm initial, final = 0.89398 1.22531e-06 Force max component initial, final = 0.794799 8.37291e-07 Final line search alpha, max atom move = 1 8.37291e-07 Iterations, force evaluations = 1426 2852 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.138 | 27.138 | 27.138 | 0.0 | 91.29 Neigh | 0.45933 | 0.45933 | 0.45933 | 0.0 | 1.55 Comm | 0.60963 | 0.60963 | 0.60963 | 0.0 | 2.05 Output | 0.00049853 | 0.00049853 | 0.00049853 | 0.0 | 0.00 Modify | 0.023385 | 0.023385 | 0.023385 | 0.0 | 0.08 Other | | 1.496 | | | 5.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5724 ave 5724 max 5724 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35790 ave 35790 max 35790 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35790 Ave neighs/atom = 308.534 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 : 1453265 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1453265 -343.89925 -343.89925 107.53745 -211.74118 58.380992 475.97254 -343.89925 0 1453300 -343.90043 -343.90043 -11.400638 -0.16941783 -20.68612 -13.346376 -343.90043 0 1453400 -343.90052 -343.90052 -0.8592681 -1.3012157 -1.3101492 0.033560528 -343.90052 0 1453500 -343.90052 -343.90052 -0.034735549 -0.17959189 0.21813221 -0.14274697 -343.90052 0 1453600 -343.90052 -343.90052 0.064270499 0.29746719 -0.00068257112 -0.10397313 -343.90052 0 1453700 -343.90052 -343.90052 -0.034093553 -0.035917258 -0.042489046 -0.023874356 -343.90052 0 1453723 -343.90052 -343.90052 -0.02141417 -0.0012222216 -0.021898377 -0.041121911 -343.90052 0 Loop time of 9.90382 on 1 procs for 458 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.899248828 -343.900524351 -343.900524351 Force two-norm initial, final = 0.66471 6.87699e-05 Force max component initial, final = 0.584794 5.05207e-05 Final line search alpha, max atom move = 1 5.05207e-05 Iterations, force evaluations = 458 916 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.8043 | 8.8043 | 8.8043 | 0.0 | 88.90 Neigh | 0.39423 | 0.39423 | 0.39423 | 0.0 | 3.98 Comm | 0.17529 | 0.17529 | 0.17529 | 0.0 | 1.77 Output | 0.0001812 | 0.0001812 | 0.0001812 | 0.0 | 0.00 Modify | 0.00095344 | 0.00095344 | 0.00095344 | 0.0 | 0.01 Other | | 0.5288 | | | 5.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5724 ave 5724 max 5724 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35782 ave 35782 max 35782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35782 Ave neighs/atom = 308.466 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 : 1453723 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1453723 -343.8589 -343.8589 76.840614 -132.58493 43.138657 319.96811 -343.8589 0 1453800 -343.85945 -343.85945 -0.97175225 -4.329843 -0.89826677 2.312853 -343.85945 0 1453900 -343.85946 -343.85946 -1.3820686 -0.46269068 -1.1083728 -2.5751423 -343.85946 0 1454000 -343.85946 -343.85946 0.68567835 0.66896538 0.18436024 1.2037094 -343.85946 0 1454100 -343.85946 -343.85946 -0.86915596 -0.44702549 -0.92147578 -1.2389666 -343.85946 0 1454200 -343.85946 -343.85946 -0.075684935 -0.05552539 -0.084793648 -0.086735767 -343.85946 0 1454300 -343.85946 -343.85946 -0.064481185 -0.035899936 -0.10910155 -0.048442067 -343.85946 0 1454400 -343.85946 -343.85946 -0.058477777 -0.08951452 -0.083459734 -0.0024590759 -343.85946 0 1454498 -343.85946 -343.85946 -0.0019422592 -0.0066192187 6.9474233e-05 0.00072296689 -343.85946 0 Loop time of 16.2708 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 = -343.858897913 -343.859456551 -343.859456551 Force two-norm initial, final = 0.442239 8.20976e-06 Force max component initial, final = 0.393175 8.13498e-06 Final line search alpha, max atom move = 1 8.13498e-06 Iterations, force evaluations = 775 1550 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.897 | 14.897 | 14.897 | 0.0 | 91.56 Neigh | 0.19393 | 0.19393 | 0.19393 | 0.0 | 1.19 Comm | 0.24121 | 0.24121 | 0.24121 | 0.0 | 1.48 Output | 0.00025582 | 0.00025582 | 0.00025582 | 0.0 | 0.00 Modify | 0.042264 | 0.042264 | 0.042264 | 0.0 | 0.26 Other | | 0.8961 | | | 5.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5724 ave 5724 max 5724 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35810 ave 35810 max 35810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35810 Ave neighs/atom = 308.707 Neighbor list builds = 38 Dangerous builds = 20 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1454498 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1454498 -343.8416 -343.8416 27.08563 -57.645117 18.355184 120.54682 -343.8416 0 1454500 -343.84161 -343.84161 15.611578 31.210672 23.249577 -7.6255137 -343.84161 0 1454600 -343.84171 -343.84171 -2.4057971 -2.9262184 -3.0939372 -1.1972358 -343.84171 0 1454700 -343.84171 -343.84171 -0.50473635 0.85167158 1.8970129 -4.2628935 -343.84171 0 1454800 -343.84171 -343.84171 0.16116781 0.46529921 0.31292899 -0.29472476 -343.84171 0 1454900 -343.84171 -343.84171 -0.31119293 -0.44135391 -0.27356731 -0.21865755 -343.84171 0 1455000 -343.84171 -343.84171 -0.29250211 -0.63029111 -0.045896423 -0.2013188 -343.84171 0 1455100 -343.84171 -343.84171 -0.014731469 -0.0050288364 -0.030208555 -0.0089570144 -343.84171 0 1455151 -343.84171 -343.84171 0.012981418 0.012791957 0.010934946 0.015217349 -343.84171 0 Loop time of 13.652 on 1 procs for 653 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.841603915 -343.841713074 -343.841713074 Force two-norm initial, final = 0.172674 3.31682e-05 Force max component initial, final = 0.148141 1.87006e-05 Final line search alpha, max atom move = 1 1.87006e-05 Iterations, force evaluations = 653 1306 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.284 | 12.284 | 12.284 | 0.0 | 89.98 Neigh | 0.2838 | 0.2838 | 0.2838 | 0.0 | 2.08 Comm | 0.20075 | 0.20075 | 0.20075 | 0.0 | 1.47 Output | 0.00025249 | 0.00025249 | 0.00025249 | 0.0 | 0.00 Modify | 0.021768 | 0.021768 | 0.021768 | 0.0 | 0.16 Other | | 0.8616 | | | 6.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5724 ave 5724 max 5724 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35822 ave 35822 max 35822 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35822 Ave neighs/atom = 308.81 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 : 1455151 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1455151 -343.84781 -343.84781 -12.675029 14.844156 -6.4971822 -46.37206 -343.84781 0 1455200 -343.84784 -343.84784 -3.3801674 -2.6028962 -1.8059075 -5.7316985 -343.84784 0 1455300 -343.84784 -343.84784 0.95576441 3.5507338 0.081504322 -0.76494486 -343.84784 0 1455400 -343.84784 -343.84784 -0.2471398 -0.39974838 -0.34544208 0.0037710707 -343.84784 0 1455500 -343.84784 -343.84784 0.15741635 0.1860465 0.096758789 0.18944376 -343.84784 0 1455519 -343.84784 -343.84784 -0.02307633 -0.025097851 -0.041786883 -0.0023442556 -343.84784 0 Loop time of 7.74663 on 1 procs for 368 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.847814951 -343.847841237 -343.847841237 Force two-norm initial, final = 0.0647178 9.18211e-05 Force max component initial, final = 0.0569892 5.13536e-05 Final line search alpha, max atom move = 1 5.13536e-05 Iterations, force evaluations = 368 736 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.0967 | 7.0967 | 7.0967 | 0.0 | 91.61 Neigh | 0.20661 | 0.20661 | 0.20661 | 0.0 | 2.67 Comm | 0.060418 | 0.060418 | 0.060418 | 0.0 | 0.78 Output | 0.00013876 | 0.00013876 | 0.00013876 | 0.0 | 0.00 Modify | 0.00075412 | 0.00075412 | 0.00075412 | 0.0 | 0.01 Other | | 0.382 | | | 4.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5724 ave 5724 max 5724 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35802 ave 35802 max 35802 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35802 Ave neighs/atom = 308.638 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 : 1455519 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1455519 -343.8775 -343.8775 -54.073853 100.76372 -31.314731 -231.67055 -343.8775 0 1455600 -343.87779 -343.87779 -0.51892775 -0.30244823 -0.075018377 -1.1793167 -343.87779 0 1455700 -343.87779 -343.87779 -0.24109481 -1.0718161 -2.1557267 2.5042584 -343.87779 0 1455800 -343.87779 -343.87779 1.2720421 0.43670334 1.2609877 2.1184352 -343.87779 0 1455900 -343.87779 -343.87779 -0.048076154 0.26281945 -0.8929383 0.48589038 -343.87779 0 1455997 -343.87779 -343.87779 0.0054927016 -4.7962492e-05 0.023944139 -0.007418072 -343.87779 0 Loop time of 10.1484 on 1 procs for 478 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.877496294 -343.877790134 -343.877790134 Force two-norm initial, final = 0.322144 4.42555e-05 Force max component initial, final = 0.284708 2.94246e-05 Final line search alpha, max atom move = 1 2.94246e-05 Iterations, force evaluations = 478 956 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.3714 | 9.3714 | 9.3714 | 0.0 | 92.34 Neigh | 0.24398 | 0.24398 | 0.24398 | 0.0 | 2.40 Comm | 0.10965 | 0.10965 | 0.10965 | 0.0 | 1.08 Output | 0.0001657 | 0.0001657 | 0.0001657 | 0.0 | 0.00 Modify | 0.0010221 | 0.0010221 | 0.0010221 | 0.0 | 0.01 Other | | 0.4221 | | | 4.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5724 ave 5724 max 5724 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35782 ave 35782 max 35782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35782 Ave neighs/atom = 308.466 Neighbor list builds = 43 Dangerous builds = 25 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1455997 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1455997 -343.9298 -343.9298 -86.558411 172.48942 -47.538334 -384.62632 -343.9298 0 1456000 -343.92996 -343.92996 6.4036098 -208.65989 299.74183 -71.871107 -343.92996 0 1456100 -343.93065 -343.93065 -1.4150269 6.8703363 -12.208278 1.0928614 -343.93065 0 1456200 -343.93066 -343.93066 -0.91248706 -3.3187451 -1.8412946 2.4225786 -343.93066 0 1456300 -343.93066 -343.93066 -0.4615696 -0.11811522 0.11489065 -1.3814842 -343.93066 0 1456400 -343.93066 -343.93066 -0.16836552 0.24867615 -0.014586755 -0.73918596 -343.93066 0 1456500 -343.93066 -343.93066 -0.052333287 -0.041253488 -0.040608655 -0.075137718 -343.93066 0 1456523 -343.93066 -343.93066 0.031739757 0.028799926 0.03790636 0.028512986 -343.93066 0 Loop time of 11.468 on 1 procs for 526 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.929797456 -343.930659615 -343.930659615 Force two-norm initial, final = 0.537814 7.38164e-05 Force max component initial, final = 0.472648 4.65784e-05 Final line search alpha, max atom move = 1 4.65784e-05 Iterations, force evaluations = 526 1052 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.8205 | 9.8205 | 9.8205 | 0.0 | 85.63 Neigh | 0.62494 | 0.62494 | 0.62494 | 0.0 | 5.45 Comm | 0.33244 | 0.33244 | 0.33244 | 0.0 | 2.90 Output | 0.00020409 | 0.00020409 | 0.00020409 | 0.0 | 0.00 Modify | 0.0011327 | 0.0011327 | 0.0011327 | 0.0 | 0.01 Other | | 0.6888 | | | 6.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5716 ave 5716 max 5716 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35754 ave 35754 max 35754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35754 Ave neighs/atom = 308.224 Neighbor list builds = 94 Dangerous builds = 51 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1456523 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1456523 -344.00307 -344.00307 -130.02272 228.10522 -74.573549 -543.59983 -344.00307 0 1456600 -344.00475 -344.00475 37.939921 32.216246 41.468927 40.134589 -344.00475 0 1456700 -344.00478 -344.00478 -0.0076707534 0.35256277 -1.2217355 0.84616051 -344.00478 0 1456800 -344.00478 -344.00478 -0.55872314 -1.0858548 -0.49879499 -0.091519653 -344.00478 0 1456900 -344.00478 -344.00478 0.27146724 0.25922173 0.42834399 0.12683598 -344.00478 0 1457000 -344.00478 -344.00478 0.027348141 -0.18087979 0.22576754 0.037156669 -344.00478 0 1457100 -344.00478 -344.00478 -0.16127166 -0.23160938 0.0084038127 -0.26060943 -344.00478 0 1457200 -344.00478 -344.00478 0.02842569 0.080056022 0.015266077 -0.010045029 -344.00478 0 1457300 -344.00478 -344.00478 0.00072803258 0.0016661127 -0.0048871452 0.0054051302 -344.00478 0 1457400 -344.00478 -344.00478 -1.8988483e-05 -0.00022484007 -2.9884286e-05 0.00019775891 -344.00478 0 1457500 -344.00478 -344.00478 -3.5988637e-06 -7.7935994e-06 -1.1569872e-05 8.5668802e-06 -344.00478 0 1457600 -344.00478 -344.00478 8.2307605e-08 -1.4252208e-07 2.4304944e-07 1.4639546e-07 -344.00478 0 1457700 -344.00478 -344.00478 1.8302613e-08 2.9545894e-09 3.1651344e-08 2.0301905e-08 -344.00478 0 1457781 -344.00478 -344.00478 5.6960427e-09 6.3014398e-09 -3.9677198e-11 1.0826365e-08 -344.00478 0 Loop time of 26.3167 on 1 procs for 1258 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -344.003071879 -344.004779494 -344.004779494 Force two-norm initial, final = 0.753092 1.69159e-11 Force max component initial, final = 0.667931 1.33033e-11 Final line search alpha, max atom move = 1 1.33033e-11 Iterations, force evaluations = 1258 2516 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.875 | 23.875 | 23.875 | 0.0 | 90.72 Neigh | 0.47442 | 0.47442 | 0.47442 | 0.0 | 1.80 Comm | 0.51281 | 0.51281 | 0.51281 | 0.0 | 1.95 Output | 0.020703 | 0.020703 | 0.020703 | 0.0 | 0.08 Modify | 0.043849 | 0.043849 | 0.043849 | 0.0 | 0.17 Other | | 1.39 | | | 5.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5716 ave 5716 max 5716 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35764 ave 35764 max 35764 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35764 Ave neighs/atom = 308.31 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 : 1457781 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1457781 -344.09514 -344.09514 -156.03771 292.07734 -91.552421 -668.63805 -344.09514 0 1457800 -344.09741 -344.09741 27.141122 8.1450096 47.812789 25.465567 -344.09741 0 1457900 -344.09776 -344.09776 0.98622937 1.8296148 -3.9301014 5.0591747 -344.09776 0 1458000 -344.09778 -344.09778 0.23913446 -0.15970959 -0.24966122 1.1267742 -344.09778 0 1458100 -344.09778 -344.09778 -0.0077593253 0.17877635 -0.0078769854 -0.19417734 -344.09778 0 1458200 -344.09778 -344.09778 -0.13243233 -0.15399505 -0.053485433 -0.18981649 -344.09778 0 1458300 -344.09778 -344.09778 -0.19795472 -0.19338591 -0.26840954 -0.1320687 -344.09778 0 1458400 -344.09778 -344.09778 -0.039229414 -0.0046707903 -0.036372082 -0.076645369 -344.09778 0 1458500 -344.09778 -344.09778 0.00015045216 0.0061656401 0.00892691 -0.014641194 -344.09778 0 1458553 -344.09778 -344.09778 -0.0070296192 -0.0014409468 -0.012174531 -0.0074733795 -344.09778 0 Loop time of 16.5039 on 1 procs for 772 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -344.095138419 -344.097781186 -344.097781186 Force two-norm initial, final = 0.931998 2.12077e-05 Force max component initial, final = 0.821431 1.49549e-05 Final line search alpha, max atom move = 1 1.49549e-05 Iterations, force evaluations = 772 1544 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.533 | 14.533 | 14.533 | 0.0 | 88.06 Neigh | 0.58722 | 0.58722 | 0.58722 | 0.0 | 3.56 Comm | 0.43243 | 0.43243 | 0.43243 | 0.0 | 2.62 Output | 0.00028014 | 0.00028014 | 0.00028014 | 0.0 | 0.00 Modify | 0.022069 | 0.022069 | 0.022069 | 0.0 | 0.13 Other | | 0.9288 | | | 5.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5708 ave 5708 max 5708 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35760 ave 35760 max 35760 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35760 Ave neighs/atom = 308.276 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 : 1458553 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1458553 -344.20248 -344.20248 -171.04229 346.47626 -97.352958 -762.25018 -344.20248 0 1458600 -344.20588 -344.20588 -3.7181135 -33.189954 34.816509 -12.780895 -344.20588 0 1458700 -344.20601 -344.20601 1.6133288 -0.30927836 2.8980033 2.2512614 -344.20601 0 1458800 -344.20601 -344.20601 0.63508395 0.86848439 0.78045266 0.2563148 -344.20601 0 1458900 -344.20601 -344.20601 0.66879741 -1.2168651 0.44682638 2.776431 -344.20601 0 1459000 -344.20601 -344.20601 0.35119477 0.33626001 0.51975202 0.19757229 -344.20601 0 1459100 -344.20601 -344.20601 0.022408337 -0.29142738 0.11738695 0.24126544 -344.20601 0 1459200 -344.20601 -344.20601 -0.13306694 -0.05827502 -0.27907169 -0.061854103 -344.20601 0 1459300 -344.20601 -344.20601 0.01268545 0.028935783 0.043292516 -0.034171949 -344.20601 0 1459369 -344.20601 -344.20601 -0.00087474075 -0.00061833179 -0.00074557173 -0.0012603187 -344.20601 0 Loop time of 17.3846 on 1 procs for 816 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -344.202482174 -344.206009351 -344.206009351 Force two-norm initial, final = 1.06842 2.69305e-06 Force max component initial, final = 0.936249 1.54819e-06 Final line search alpha, max atom move = 1 1.54819e-06 Iterations, force evaluations = 816 1632 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.57 | 15.57 | 15.57 | 0.0 | 89.56 Neigh | 0.55457 | 0.55457 | 0.55457 | 0.0 | 3.19 Comm | 0.35303 | 0.35303 | 0.35303 | 0.0 | 2.03 Output | 0.00028586 | 0.00028586 | 0.00028586 | 0.0 | 0.00 Modify | 0.0017519 | 0.0017519 | 0.0017519 | 0.0 | 0.01 Other | | 0.9052 | | | 5.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5716 ave 5716 max 5716 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35799 ave 35799 max 35799 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35799 Ave neighs/atom = 308.612 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 : 1459369 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1459369 -344.31984 -344.31984 -197.79874 348.7542 -112.01847 -830.13194 -344.31984 0 1459400 -344.3238 -344.3238 -4.4940752 20.558765 -21.305895 -12.735096 -344.3238 0 1459500 -344.32406 -344.32406 2.6958182 2.3660591 1.2839006 4.4374947 -344.32406 0 1459600 -344.32407 -344.32407 -2.2555808 1.559273 -5.7822071 -2.5438083 -344.32407 0 1459700 -344.32407 -344.32407 1.4070073 1.8864179 1.2765645 1.0580395 -344.32407 0 1459791 -344.32407 -344.32407 0.0059482076 0.018509249 0.008298586 -0.0089632122 -344.32407 0 Loop time of 9.37073 on 1 procs for 422 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -344.319840388 -344.324072545 -344.324072545 Force two-norm initial, final = 1.15064 3.22178e-05 Force max component initial, final = 1.01941 2.27186e-05 Final line search alpha, max atom move = 1 2.27186e-05 Iterations, force evaluations = 422 844 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.1796 | 8.1796 | 8.1796 | 0.0 | 87.29 Neigh | 0.53716 | 0.53716 | 0.53716 | 0.0 | 5.73 Comm | 0.18746 | 0.18746 | 0.18746 | 0.0 | 2.00 Output | 0.00014591 | 0.00014591 | 0.00014591 | 0.0 | 0.00 Modify | 0.021273 | 0.021273 | 0.021273 | 0.0 | 0.23 Other | | 0.4451 | | | 4.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5716 ave 5716 max 5716 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35810 ave 35810 max 35810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35810 Ave neighs/atom = 308.707 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 : 1459791 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1459791 -344.44044 -344.44044 -198.05602 360.58356 -116.03005 -838.72158 -344.44044 0 1459800 -344.44355 -344.44355 -312.72137 23.24385 -637.87722 -323.53072 -344.44355 0 1459900 -344.44486 -344.44486 7.2161604 8.9750843 -1.926421 14.599818 -344.44486 0 1460000 -344.44487 -344.44487 0.35295863 0.1750359 0.56845705 0.31538292 -344.44487 0 1460100 -344.44487 -344.44487 -0.79993195 -2.6078767 0.50712256 -0.29904175 -344.44487 0 1460200 -344.44487 -344.44487 -0.0090226909 0.0058370375 -0.020751174 -0.012153937 -344.44487 0 1460300 -344.44487 -344.44487 -4.9744574e-05 -0.00027486235 7.7699062e-06 0.00011785872 -344.44487 0 1460400 -344.44487 -344.44487 5.7974062e-09 2.6425962e-08 -8.7776425e-09 -2.5610095e-10 -344.44487 0 1460474 -344.44487 -344.44487 1.4908965e-09 2.0040856e-09 1.7572096e-09 7.1139426e-10 -344.44487 0 Loop time of 14.6611 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 = -344.440439807 -344.444868188 -344.444868188 Force two-norm initial, final = 1.16711 5.24389e-12 Force max component initial, final = 1.02971 2.45919e-12 Final line search alpha, max atom move = 1 2.45919e-12 Iterations, force evaluations = 683 1366 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.21 | 13.21 | 13.21 | 0.0 | 90.10 Neigh | 0.45717 | 0.45717 | 0.45717 | 0.0 | 3.12 Comm | 0.37739 | 0.37739 | 0.37739 | 0.0 | 2.57 Output | 0.00026178 | 0.00026178 | 0.00026178 | 0.0 | 0.00 Modify | 0.0014765 | 0.0014765 | 0.0014765 | 0.0 | 0.01 Other | | 0.615 | | | 4.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5716 ave 5716 max 5716 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35818 ave 35818 max 35818 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35818 Ave neighs/atom = 308.776 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 : 1460474 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1460474 -344.55564 -344.55564 -187.04692 340.66495 -112.06779 -789.73791 -344.55564 0 1460500 -344.55923 -344.55923 115.5327 143.11954 -43.660318 247.13887 -344.55923 0 1460600 -344.55962 -344.55962 -9.9577202 -19.73264 -3.4804438 -6.6600768 -344.55962 0 1460700 -344.55963 -344.55963 -0.73374443 -1.3901389 -0.067482329 -0.74361203 -344.55963 0 1460800 -344.55964 -344.55964 -1.0315847 -0.45516541 -1.6061418 -1.0334469 -344.55964 0 1460900 -344.55964 -344.55964 -0.046730624 -0.25796866 -0.043448014 0.1612248 -344.55964 0 1461000 -344.55964 -344.55964 0.12906773 0.054354558 0.14259954 0.19024908 -344.55964 0 1461100 -344.55964 -344.55964 0.053334354 0.051487015 0.098050584 0.010465464 -344.55964 0 1461200 -344.55964 -344.55964 0.0011454744 0.011266618 -0.00057929428 -0.0072509 -344.55964 0 1461300 -344.55964 -344.55964 -5.5704316e-05 -5.6263264e-05 -4.8666935e-05 -6.2182748e-05 -344.55964 0 1461335 -344.55964 -344.55964 -1.5921179e-06 2.5484541e-07 -2.1370658e-05 1.6339459e-05 -344.55964 0 Loop time of 18.362 on 1 procs for 861 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -344.555638883 -344.559635541 -344.559635541 Force two-norm initial, final = 1.10009 4.16347e-08 Force max component initial, final = 0.969334 2.62282e-08 Final line search alpha, max atom move = 1 2.62282e-08 Iterations, force evaluations = 861 1722 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.607 | 16.607 | 16.607 | 0.0 | 90.44 Neigh | 0.56134 | 0.56134 | 0.56134 | 0.0 | 3.06 Comm | 0.37332 | 0.37332 | 0.37332 | 0.0 | 2.03 Output | 0.00033832 | 0.00033832 | 0.00033832 | 0.0 | 0.00 Modify | 0.0018418 | 0.0018418 | 0.0018418 | 0.0 | 0.01 Other | | 0.8179 | | | 4.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5708 ave 5708 max 5708 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35842 ave 35842 max 35842 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35842 Ave neighs/atom = 308.983 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 : 1461335 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1461335 -344.65487 -344.65487 -155.46599 295.11981 -97.340942 -664.17683 -344.65487 0 1461400 -344.65776 -344.65776 -56.246573 -96.725834 -36.37866 -35.635226 -344.65776 0 1461500 -344.65783 -344.65783 -0.7350144 -1.5171472 0.25271682 -0.94061282 -344.65783 0 1461600 -344.65783 -344.65783 -2.8062636 -5.8655888 -2.5971814 0.043979542 -344.65783 0 1461700 -344.65783 -344.65783 -0.70216402 -0.39715647 -0.92243983 -0.78689577 -344.65783 0 1461800 -344.65783 -344.65783 0.00080149422 0.016629574 0.16067214 -0.17489723 -344.65783 0 1461841 -344.65783 -344.65783 0.0049036467 0.0095851698 -0.019141966 0.024267736 -344.65783 0 Loop time of 10.9597 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 = -344.654873099 -344.657828561 -344.657828561 Force two-norm initial, final = 0.930748 4.44921e-05 Force max component initial, final = 0.815041 2.9784e-05 Final line search alpha, max atom move = 1 2.9784e-05 Iterations, force evaluations = 506 1012 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.7454 | 9.7454 | 9.7454 | 0.0 | 88.92 Neigh | 0.56557 | 0.56557 | 0.56557 | 0.0 | 5.16 Comm | 0.2933 | 0.2933 | 0.2933 | 0.0 | 2.68 Output | 0.00017691 | 0.00017691 | 0.00017691 | 0.0 | 0.00 Modify | 0.00109 | 0.00109 | 0.00109 | 0.0 | 0.01 Other | | 0.3542 | | | 3.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5716 ave 5716 max 5716 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35858 ave 35858 max 35858 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35858 Ave neighs/atom = 309.121 Neighbor list builds = 66 Dangerous builds = 36 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1461841 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1461841 -344.72727 -344.72727 -107.68482 217.40778 -71.207568 -469.25466 -344.72727 0 1461900 -344.72877 -344.72877 2.1543769 3.0884508 1.3217897 2.0528902 -344.72877 0 1462000 -344.7288 -344.7288 0.25753794 0.70506409 0.32331906 -0.25576933 -344.7288 0 1462100 -344.7288 -344.7288 -0.10249463 -0.28436452 -0.39159614 0.36847676 -344.7288 0 1462200 -344.72881 -344.72881 -0.03430867 -0.26941026 -1.042175 1.2086592 -344.72881 0 1462249 -344.72881 -344.72881 0.057389883 0.070245871 -0.0053448852 0.10726866 -344.72881 0 Loop time of 8.8445 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 = -344.727267457 -344.728805039 -344.728805039 Force two-norm initial, final = 0.663588 0.000158003 Force max component initial, final = 0.575738 0.000131624 Final line search alpha, max atom move = 1 0.000131624 Iterations, force evaluations = 408 816 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.7282 | 7.7282 | 7.7282 | 0.0 | 87.38 Neigh | 0.49707 | 0.49707 | 0.49707 | 0.0 | 5.62 Comm | 0.18432 | 0.18432 | 0.18432 | 0.0 | 2.08 Output | 0.00014782 | 0.00014782 | 0.00014782 | 0.0 | 0.00 Modify | 0.021208 | 0.021208 | 0.021208 | 0.0 | 0.24 Other | | 0.4135 | | | 4.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5716 ave 5716 max 5716 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35862 ave 35862 max 35862 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35862 Ave neighs/atom = 309.155 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 : 1462249 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1462249 -344.76326 -344.76326 -54.167355 112.31865 -46.133015 -228.6877 -344.76326 0 1462300 -344.76366 -344.76366 32.326782 51.782309 2.827016 42.37102 -344.76366 0 1462400 -344.76368 -344.76368 -2.0659682 -2.2389941 -1.9412724 -2.0176381 -344.76368 0 1462500 -344.76368 -344.76368 -0.12135514 -0.05866984 0.062259862 -0.36765544 -344.76368 0 1462600 -344.76368 -344.76368 -0.036568163 -0.040819957 -0.035705389 -0.033179142 -344.76368 0 1462700 -344.76368 -344.76368 0.001431772 -0.007131423 0.01414498 -0.0027182413 -344.76368 0 1462793 -344.76368 -344.76368 0.0014173639 0.031021195 0.00055526752 -0.027324371 -344.76368 0 Loop time of 11.5202 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 = -344.763263677 -344.76368101 -344.76368101 Force two-norm initial, final = 0.330048 5.18375e-05 Force max component initial, final = 0.280548 3.80498e-05 Final line search alpha, max atom move = 1 3.80498e-05 Iterations, force evaluations = 544 1088 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.48 | 10.48 | 10.48 | 0.0 | 90.97 Neigh | 0.31164 | 0.31164 | 0.31164 | 0.0 | 2.71 Comm | 0.19984 | 0.19984 | 0.19984 | 0.0 | 1.73 Output | 0.00017595 | 0.00017595 | 0.00017595 | 0.0 | 0.00 Modify | 0.021557 | 0.021557 | 0.021557 | 0.0 | 0.19 Other | | 0.5073 | | | 4.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5716 ave 5716 max 5716 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35850 ave 35850 max 35850 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35850 Ave neighs/atom = 309.052 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 : 1462793 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1462793 -344.75755 -344.75755 16.256732 5.2150865 -10.965294 54.520403 -344.75755 0 1462800 -344.75759 -344.75759 36.086622 67.780271 0.58093402 39.898662 -344.75759 0 1462900 -344.7576 -344.7576 1.4530141 1.1027477 2.0566652 1.1996293 -344.7576 0 1463000 -344.7576 -344.7576 -3.758853 -5.148464 -1.9973232 -4.1307718 -344.7576 0 1463100 -344.7576 -344.7576 0.83283705 1.587816 0.70309444 0.20760073 -344.7576 0 1463200 -344.7576 -344.7576 0.029975171 0.00056581895 0.025401831 0.063957863 -344.7576 0 1463300 -344.7576 -344.7576 3.832848e-06 1.2455512e-05 1.0582035e-05 -1.1539002e-05 -344.7576 0 1463381 -344.7576 -344.7576 2.3538508e-07 4.9756491e-07 1.1203379e-07 9.6556532e-08 -344.7576 0 Loop time of 12.1628 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 = -344.757551682 -344.757603627 -344.757603627 Force two-norm initial, final = 0.0759838 6.38614e-10 Force max component initial, final = 0.06688 6.10372e-10 Final line search alpha, max atom move = 1 6.10372e-10 Iterations, force evaluations = 588 1176 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.305 | 11.305 | 11.305 | 0.0 | 92.95 Neigh | 0.068303 | 0.068303 | 0.068303 | 0.0 | 0.56 Comm | 0.093094 | 0.093094 | 0.093094 | 0.0 | 0.77 Output | 0.00021505 | 0.00021505 | 0.00021505 | 0.0 | 0.00 Modify | 0.0012436 | 0.0012436 | 0.0012436 | 0.0 | 0.01 Other | | 0.6951 | | | 5.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5716 ave 5716 max 5716 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35858 ave 35858 max 35858 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35858 Ave neighs/atom = 309.121 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 : 1463381 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1463381 -344.7102 -344.7102 72.953071 -125.54489 23.226162 321.17795 -344.7102 0 1463400 -344.7108 -344.7108 6.0033049 -18.045295 -13.410426 49.465636 -344.7108 0 1463500 -344.7109 -344.7109 -3.6158842 -0.97046842 -10.781047 0.90386241 -344.7109 0 1463600 -344.7109 -344.7109 -1.4886226 -2.2432921 -2.074161 -0.14841471 -344.7109 0 1463700 -344.7109 -344.7109 -0.52734122 -0.090799074 0.023407385 -1.514632 -344.7109 0 1463800 -344.7109 -344.7109 -0.097431599 -0.1054307 0.11648591 -0.30335002 -344.7109 0 1463900 -344.7109 -344.7109 0.012712485 0.020050391 0.0067250518 0.011362013 -344.7109 0 1464000 -344.7109 -344.7109 6.9187372e-06 3.9351938e-05 5.2638385e-05 -7.1234112e-05 -344.7109 0 1464096 -344.7109 -344.7109 -8.9179574e-07 -6.789347e-07 -1.2273438e-06 -7.691087e-07 -344.7109 0 Loop time of 15.275 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 = -344.710200653 -344.710901779 -344.710901779 Force two-norm initial, final = 0.440564 2.13344e-09 Force max component initial, final = 0.393994 1.50566e-09 Final line search alpha, max atom move = 1 1.50566e-09 Iterations, force evaluations = 715 1430 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.935 | 13.935 | 13.935 | 0.0 | 91.23 Neigh | 0.46205 | 0.46205 | 0.46205 | 0.0 | 3.02 Comm | 0.11818 | 0.11818 | 0.11818 | 0.0 | 0.77 Output | 0.00026965 | 0.00026965 | 0.00026965 | 0.0 | 0.00 Modify | 0.038036 | 0.038036 | 0.038036 | 0.0 | 0.25 Other | | 0.7216 | | | 4.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5724 ave 5724 max 5724 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35854 ave 35854 max 35854 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35854 Ave neighs/atom = 309.086 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 : 1464096 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1464096 -344.6274 -344.6274 142.86865 -223.39921 62.698609 589.30656 -344.6274 0 1464100 -344.62856 -344.62856 -581.22478 -601.11079 -847.09995 -295.4636 -344.62856 0 1464200 -344.62952 -344.62952 7.1780866 7.6966994 13.936973 -0.099413065 -344.62952 0 1464300 -344.62954 -344.62954 4.1472129 4.4910532 8.9960483 -1.0454628 -344.62954 0 1464400 -344.62954 -344.62954 -0.41280939 -0.31543332 0.059482045 -0.98247689 -344.62954 0 1464500 -344.62954 -344.62954 0.002297678 -0.13837503 0.50619096 -0.3609229 -344.62954 0 1464600 -344.62954 -344.62954 -0.018748151 -0.027435356 -0.016386161 -0.012422935 -344.62954 0 1464700 -344.62954 -344.62954 0.00074021394 0.0010472869 -0.00080279555 0.0019761504 -344.62954 0 1464800 -344.62954 -344.62954 4.7034561e-05 -0.00022002435 -0.00029254144 0.00065366947 -344.62954 0 1464900 -344.62954 -344.62954 -9.7821079e-08 -3.2898898e-08 -9.7066068e-08 -1.6349827e-07 -344.62954 0 1465000 -344.62954 -344.62954 1.5416775e-09 -8.4116188e-09 -1.8311726e-09 1.4867824e-08 -344.62954 0 1465006 -344.62954 -344.62954 4.4789114e-09 5.0519673e-09 4.0418385e-09 4.3429285e-09 -344.62954 0 Loop time of 19.4693 on 1 procs for 910 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -344.627401925 -344.629541043 -344.629541043 Force two-norm initial, final = 0.804515 1.1277e-11 Force max component initial, final = 0.722968 6.19994e-12 Final line search alpha, max atom move = 1 6.19994e-12 Iterations, force evaluations = 910 1820 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.344 | 17.344 | 17.344 | 0.0 | 89.08 Neigh | 0.6777 | 0.6777 | 0.6777 | 0.0 | 3.48 Comm | 0.40515 | 0.40515 | 0.40515 | 0.0 | 2.08 Output | 0.00035405 | 0.00035405 | 0.00035405 | 0.0 | 0.00 Modify | 0.0019143 | 0.0019143 | 0.0019143 | 0.0 | 0.01 Other | | 1.04 | | | 5.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5724 ave 5724 max 5724 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35866 ave 35866 max 35866 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35866 Ave neighs/atom = 309.19 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 : 1465006 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1465006 -344.51925 -344.51925 185.56761 -302.93317 87.619423 772.01657 -344.51925 0 1465100 -344.52287 -344.52287 2.988488 3.7035777 -5.8578068 11.119693 -344.52287 0 1465200 -344.52289 -344.52289 -0.087725929 2.7543514 -2.5907676 -0.4267616 -344.52289 0 1465300 -344.5229 -344.5229 -0.32143427 -0.96110855 -0.41211633 0.40892207 -344.5229 0 1465400 -344.5229 -344.5229 0.034682823 -0.49820945 1.093999 -0.49174106 -344.5229 0 1465500 -344.5229 -344.5229 0.06978395 0.046043201 0.069039166 0.094269483 -344.5229 0 1465600 -344.5229 -344.5229 0.00012092817 0.0002805871 -0.00089542815 0.00097762557 -344.5229 0 1465673 -344.5229 -344.5229 -2.8167922e-05 -3.210654e-05 -9.2522365e-06 -4.314499e-05 -344.5229 0 Loop time of 14.4226 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 = -344.519248262 -344.522895887 -344.522895887 Force two-norm initial, final = 1.05951 1.31538e-07 Force max component initial, final = 0.947261 5.29316e-08 Final line search alpha, max atom move = 1 5.29316e-08 Iterations, force evaluations = 667 1334 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.517 | 12.517 | 12.517 | 0.0 | 86.79 Neigh | 0.74513 | 0.74513 | 0.74513 | 0.0 | 5.17 Comm | 0.3952 | 0.3952 | 0.3952 | 0.0 | 2.74 Output | 0.00022101 | 0.00022101 | 0.00022101 | 0.0 | 0.00 Modify | 0.0014088 | 0.0014088 | 0.0014088 | 0.0 | 0.01 Other | | 0.7634 | | | 5.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5732 ave 5732 max 5732 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35850 ave 35850 max 35850 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35850 Ave neighs/atom = 309.052 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 : 1465673 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1465673 -344.39708 -344.39708 208.36283 -358.48133 97.231059 886.33875 -344.39708 0 1465700 -344.40132 -344.40132 19.943241 -4.8614321 36.909617 27.781537 -344.40132 0 1465800 -344.40172 -344.40172 -17.361727 3.0321472 -42.257574 -12.859755 -344.40172 0 1465900 -344.40173 -344.40173 0.57002263 0.02315917 0.99359539 0.69331332 -344.40173 0 1466000 -344.40173 -344.40173 0.24035465 0.027759742 -0.22393756 0.91724175 -344.40173 0 1466100 -344.40173 -344.40173 -0.17263545 -0.29577563 -0.19894833 -0.023182379 -344.40173 0 1466200 -344.40173 -344.40173 -0.097581898 0.051923934 -0.28760772 -0.057061903 -344.40173 0 1466300 -344.40173 -344.40173 -0.16130008 -0.13615691 -0.21791264 -0.12983069 -344.40173 0 1466400 -344.40173 -344.40173 -0.021277243 -0.037759005 0.0035478853 -0.029620609 -344.40173 0 1466500 -344.40173 -344.40173 -0.0010654919 -0.0019466882 -0.00037946248 -0.00087032495 -344.40173 0 1466600 -344.40173 -344.40173 2.1952341e-07 -7.482704e-06 2.5420076e-07 7.8870735e-06 -344.40173 0 1466700 -344.40173 -344.40173 5.6378593e-07 -3.4574481e-06 6.579844e-06 -1.4310381e-06 -344.40173 0 1466799 -344.40173 -344.40173 2.5179162e-09 -1.8615432e-08 3.934674e-09 2.2234506e-08 -344.40173 0 Loop time of 23.805 on 1 procs for 1126 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -344.397080684 -344.401731073 -344.401731073 Force two-norm initial, final = 1.22054 8.88411e-11 Force max component initial, final = 1.08776 2.72833e-11 Final line search alpha, max atom move = 1 2.72833e-11 Iterations, force evaluations = 1126 2252 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.588 | 21.588 | 21.588 | 0.0 | 90.68 Neigh | 0.63562 | 0.63562 | 0.63562 | 0.0 | 2.67 Comm | 0.3845 | 0.3845 | 0.3845 | 0.0 | 1.62 Output | 0.00040555 | 0.00040555 | 0.00040555 | 0.0 | 0.00 Modify | 0.0024514 | 0.0024514 | 0.0024514 | 0.0 | 0.01 Other | | 1.195 | | | 5.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5724 ave 5724 max 5724 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35830 ave 35830 max 35830 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35830 Ave neighs/atom = 308.879 Neighbor list builds = 86 Dangerous builds = 48 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1466799 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1466799 -344.27112 -344.27112 209.81872 -389.44319 100.8736 918.02576 -344.27112 0 1466800 -344.27149 -344.27149 -167.35045 -200.95603 -91.662283 -209.43305 -344.27149 0 1466900 -344.27606 -344.27606 11.477172 13.579317 8.2781978 12.574002 -344.27606 0 1467000 -344.27611 -344.27611 7.6328062 11.392824 7.9775766 3.528018 -344.27611 0 1467100 -344.27611 -344.27611 -0.26054853 -0.95267797 -0.38038359 0.55141598 -344.27611 0 1467200 -344.27611 -344.27611 0.05353583 0.0027234128 -0.25072803 0.40861211 -344.27611 0 1467300 -344.27611 -344.27611 -0.41953355 -0.45857179 -0.24106501 -0.55896386 -344.27611 0 1467400 -344.27611 -344.27611 -0.010849194 -0.034739609 -0.1111479 0.11333993 -344.27611 0 1467500 -344.27611 -344.27611 -0.07429234 -0.027820989 0.082168433 -0.27722446 -344.27611 0 1467600 -344.27611 -344.27611 -0.038432864 -0.17065221 0.06420082 -0.0088472044 -344.27611 0 1467700 -344.27611 -344.27611 0.028103082 -0.0065933747 0.073078771 0.017823849 -344.27611 0 1467800 -344.27611 -344.27611 0.10128489 0.11429433 0.12667951 0.062880828 -344.27611 0 1467900 -344.27611 -344.27611 0.032807682 0.0025122708 0.080775396 0.01513538 -344.27611 0 1468000 -344.27611 -344.27611 -0.00064484305 -0.0092487515 -0.0039476022 0.011261825 -344.27611 0 1468100 -344.27611 -344.27611 -0.00015483883 0.00039920136 4.7280068e-05 -0.00091099793 -344.27611 0 1468200 -344.27611 -344.27611 5.063825e-05 0.00012076997 5.7878376e-05 -2.67336e-05 -344.27611 0 1468300 -344.27611 -344.27611 1.0581408e-07 1.3200245e-08 2.2632085e-07 7.7921145e-08 -344.27611 0 1468400 -344.27611 -344.27611 -1.4940787e-09 -6.3323763e-10 -8.0959792e-10 -3.0394006e-09 -344.27611 0 1468407 -344.27611 -344.27611 -1.6694885e-09 1.608527e-09 7.830985e-10 -7.4000909e-09 -344.27611 0 Loop time of 33.7628 on 1 procs for 1608 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -344.271123015 -344.276110108 -344.276110108 Force two-norm initial, final = 1.27296 1.00662e-11 Force max component initial, final = 1.12691 9.08256e-12 Final line search alpha, max atom move = 1 9.08256e-12 Iterations, force evaluations = 1608 3216 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.612 | 30.612 | 30.612 | 0.0 | 90.67 Neigh | 0.5784 | 0.5784 | 0.5784 | 0.0 | 1.71 Comm | 0.74132 | 0.74132 | 0.74132 | 0.0 | 2.20 Output | 0.00062728 | 0.00062728 | 0.00062728 | 0.0 | 0.00 Modify | 0.040157 | 0.040157 | 0.040157 | 0.0 | 0.12 Other | | 1.791 | | | 5.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5724 ave 5724 max 5724 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35819 ave 35819 max 35819 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35819 Ave neighs/atom = 308.784 Neighbor list builds = 110 Dangerous builds = 66 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1468407 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1468407 -344.15003 -344.15003 206.57002 -376.22611 98.976167 896.96001 -344.15003 0 1468500 -344.15459 -344.15459 14.798101 16.137977 25.635317 2.6210079 -344.15459 0 1468600 -344.15465 -344.15465 0.76770064 1.9140477 -0.79845273 1.1875069 -344.15465 0 1468700 -344.15465 -344.15465 -0.045893139 -1.3664897 0.16347753 1.0653328 -344.15465 0 1468800 -344.15465 -344.15465 -0.05311851 0.52009928 -0.068119769 -0.61133505 -344.15465 0 1468900 -344.15465 -344.15465 0.40757006 0.21355042 0.50344706 0.50571269 -344.15465 0 1469000 -344.15465 -344.15465 -0.076866061 -0.08384191 -0.1665872 0.019830928 -344.15465 0 1469100 -344.15465 -344.15465 0.014604971 -0.00084800594 0.092256697 -0.04759378 -344.15465 0 1469200 -344.15465 -344.15465 -6.8882259e-05 0.0037170978 -0.0043463174 0.00042257285 -344.15465 0 1469260 -344.15465 -344.15465 2.7345596e-05 3.9596909e-05 4.8549725e-05 -6.1098471e-06 -344.15465 0 Loop time of 18.2167 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 = -344.150026068 -344.154654992 -344.154654992 Force two-norm initial, final = 1.24148 2.03398e-07 Force max component initial, final = 1.10132 5.96189e-08 Final line search alpha, max atom move = 1 5.96189e-08 Iterations, force evaluations = 853 1706 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.163 | 16.163 | 16.163 | 0.0 | 88.73 Neigh | 0.64856 | 0.64856 | 0.64856 | 0.0 | 3.56 Comm | 0.29109 | 0.29109 | 0.29109 | 0.0 | 1.60 Output | 0.00031781 | 0.00031781 | 0.00031781 | 0.0 | 0.00 Modify | 0.0018399 | 0.0018399 | 0.0018399 | 0.0 | 0.01 Other | | 1.112 | | | 6.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5716 ave 5716 max 5716 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35791 ave 35791 max 35791 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35791 Ave neighs/atom = 308.543 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 : 1469260 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1469260 -344.04033 -344.04033 195.0641 -345.16625 92.263423 838.09512 -344.04033 0 1469300 -344.04396 -344.04396 -5.7915729 -19.310032 -23.217076 25.152389 -344.04396 0 1469400 -344.04421 -344.04421 -6.354123 9.9356861 -15.64688 -13.351175 -344.04421 0 1469500 -344.04421 -344.04421 -0.70055426 -1.6299994 -0.14279909 -0.3288643 -344.04421 0 1469600 -344.04421 -344.04421 -0.0068828068 0.017393644 -0.022846648 -0.015195417 -344.04421 0 1469671 -344.04421 -344.04421 -0.0016435202 0.0080221255 -0.0076487061 -0.0053039801 -344.04421 0 Loop time of 9.03932 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 = -344.040327676 -344.044211627 -344.044211627 Force two-norm initial, final = 1.15552 1.74271e-05 Force max component initial, final = 1.02929 9.85649e-06 Final line search alpha, max atom move = 1 9.85649e-06 Iterations, force evaluations = 411 822 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.6454 | 7.6454 | 7.6454 | 0.0 | 84.58 Neigh | 0.76349 | 0.76349 | 0.76349 | 0.0 | 8.45 Comm | 0.19003 | 0.19003 | 0.19003 | 0.0 | 2.10 Output | 0.00014305 | 0.00014305 | 0.00014305 | 0.0 | 0.00 Modify | 0.00091195 | 0.00091195 | 0.00091195 | 0.0 | 0.01 Other | | 0.4393 | | | 4.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5716 ave 5716 max 5716 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35799 ave 35799 max 35799 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35799 Ave neighs/atom = 308.612 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 : 1469671 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1469671 -343.94709 -343.94709 160.65338 -299.64576 77.65787 703.94803 -343.94709 0 1469700 -343.94965 -343.94965 -1.2496208 -11.029077 9.5794139 -2.299199 -343.94965 0 1469800 -343.94987 -343.94987 -11.79951 4.1630374 -36.298944 -3.2626222 -343.94987 0 1469900 -343.94988 -343.94988 0.98842279 1.2600042 2.1778216 -0.4725575 -343.94988 0 1470000 -343.94988 -343.94988 0.0076021805 0.076522691 -0.0021967536 -0.051519396 -343.94988 0 1470100 -343.94988 -343.94988 -0.09803821 -0.13295507 -0.12183396 -0.039325597 -343.94988 0 1470200 -343.94988 -343.94988 0.0041200515 -0.018267834 0.0090974656 0.021530523 -343.94988 0 1470300 -343.94988 -343.94988 0.0069408853 0.0098596532 0.0078912665 0.0030717364 -343.94988 0 1470400 -343.94988 -343.94988 0.00012527783 -0.0015926305 0.0018154872 0.0001529768 -343.94988 0 1470500 -343.94988 -343.94988 1.5223587e-06 8.8043082e-07 1.1876802e-06 2.4989651e-06 -343.94988 0 1470600 -343.94988 -343.94988 2.1553672e-08 3.1276417e-08 4.7413059e-09 2.8643292e-08 -343.94988 0 1470686 -343.94988 -343.94988 2.8344465e-10 -1.989385e-09 1.1473766e-09 1.6923424e-09 -343.94988 0 Loop time of 21.3501 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 = -343.947085122 -343.949878659 -343.949878659 Force two-norm initial, final = 0.976127 5.7794e-12 Force max component initial, final = 0.864742 2.44467e-12 Final line search alpha, max atom move = 1 2.44467e-12 Iterations, force evaluations = 1015 2030 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.555 | 19.555 | 19.555 | 0.0 | 91.59 Neigh | 0.33263 | 0.33263 | 0.33263 | 0.0 | 1.56 Comm | 0.29473 | 0.29473 | 0.29473 | 0.0 | 1.38 Output | 0.00034904 | 0.00034904 | 0.00034904 | 0.0 | 0.00 Modify | 0.0021043 | 0.0021043 | 0.0021043 | 0.0 | 0.01 Other | | 1.165 | | | 5.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5724 ave 5724 max 5724 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35794 ave 35794 max 35794 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35794 Ave neighs/atom = 308.569 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 : 1470686 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1470686 -343.87339 -343.87339 138.8721 -232.09597 64.975204 583.73708 -343.87339 0 1470700 -343.87486 -343.87486 -164.8363 -275.21506 -290.44497 71.151122 -343.87486 0 1470800 -343.87519 -343.87519 8.6893171 25.003275 9.0547202 -7.9900439 -343.87519 0 1470900 -343.8752 -343.8752 0.97425362 -1.0989125 2.487653 1.5340203 -343.8752 0 1471000 -343.8752 -343.8752 -0.36323874 -0.39144534 -0.47114137 -0.22712951 -343.8752 0 1471100 -343.8752 -343.8752 -0.16532512 -0.19407338 -0.20760454 -0.09429745 -343.8752 0 1471200 -343.8752 -343.8752 -0.22670317 -0.10475633 -0.057878868 -0.51747432 -343.8752 0 1471300 -343.8752 -343.8752 0.0014453856 0.0027284037 0.046216344 -0.044608591 -343.8752 0 1471400 -343.8752 -343.8752 -0.0022854974 0.00010262538 -0.002245171 -0.0047139464 -343.8752 0 1471425 -343.8752 -343.8752 -3.1567619e-05 -0.00084429559 0.00039556415 0.00035402858 -343.8752 0 Loop time of 15.715 on 1 procs for 739 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.873385314 -343.875200555 -343.875200555 Force two-norm initial, final = 0.800243 1.26395e-06 Force max component initial, final = 0.717214 1.03765e-06 Final line search alpha, max atom move = 1 1.03765e-06 Iterations, force evaluations = 739 1478 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.014 | 14.014 | 14.014 | 0.0 | 89.17 Neigh | 0.60118 | 0.60118 | 0.60118 | 0.0 | 3.83 Comm | 0.26299 | 0.26299 | 0.26299 | 0.0 | 1.67 Output | 0.020709 | 0.020709 | 0.020709 | 0.0 | 0.13 Modify | 0.0015392 | 0.0015392 | 0.0015392 | 0.0 | 0.01 Other | | 0.815 | | | 5.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5724 ave 5724 max 5724 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35782 ave 35782 max 35782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35782 Ave neighs/atom = 308.466 Neighbor list builds = 84 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 : 1471425 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1471425 -343.82134 -343.82134 93.906514 -172.44814 41.234042 412.93364 -343.82134 0 1471500 -343.82224 -343.82224 -10.774181 -11.12076 -28.464526 7.2627438 -343.82224 0 1471600 -343.82226 -343.82226 0.053604296 -1.2047134 0.1856473 1.179879 -343.82226 0 1471700 -343.82226 -343.82226 -0.54745179 -0.57703059 -0.42170242 -0.64362236 -343.82226 0 1471800 -343.82226 -343.82226 -0.001450079 -0.23052122 0.22847689 -0.0023059031 -343.82226 0 1471900 -343.82226 -343.82226 -0.018337726 -0.073739572 -0.087919346 0.10664574 -343.82226 0 1472000 -343.82226 -343.82226 -0.0035338396 -0.0040491217 -0.0005260368 -0.0060263603 -343.82226 0 1472100 -343.82226 -343.82226 -0.00022058873 -0.00032305101 -0.00057445459 0.0002357394 -343.82226 0 1472200 -343.82226 -343.82226 -2.4723181e-08 -2.6297912e-08 -2.5658008e-08 -2.2213623e-08 -343.82226 0 1472204 -343.82226 -343.82226 -1.0678733e-08 -1.1200231e-08 -1.8055281e-08 -2.7806868e-09 -343.82226 0 Loop time of 16.4881 on 1 procs for 779 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.821344651 -343.822260569 -343.822260569 Force two-norm initial, final = 0.569299 4.05901e-11 Force max component initial, final = 0.507442 2.21892e-11 Final line search alpha, max atom move = 1 2.21892e-11 Iterations, force evaluations = 779 1558 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.859 | 14.859 | 14.859 | 0.0 | 90.12 Neigh | 0.49864 | 0.49864 | 0.49864 | 0.0 | 3.02 Comm | 0.21883 | 0.21883 | 0.21883 | 0.0 | 1.33 Output | 0.00029993 | 0.00029993 | 0.00029993 | 0.0 | 0.00 Modify | 0.0016418 | 0.0016418 | 0.0016418 | 0.0 | 0.01 Other | | 0.9098 | | | 5.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5724 ave 5724 max 5724 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35782 ave 35782 max 35782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35782 Ave neighs/atom = 308.466 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 : 1472204 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1472204 -343.79214 -343.79214 46.465755 -97.944691 20.250107 217.09185 -343.79214 0 1472300 -343.79242 -343.79242 -1.1539889 10.656762 -5.1426 -8.9761291 -343.79242 0 1472400 -343.79242 -343.79242 0.16443148 -1.224955 -0.39564381 2.1138933 -343.79242 0 1472500 -343.79242 -343.79242 0.2267329 1.3642814 0.75560135 -1.439684 -343.79242 0 1472600 -343.79242 -343.79242 0.16323876 0.16729791 0.25269149 0.069726888 -343.79242 0 1472700 -343.79242 -343.79242 -0.0083091552 -0.019495693 0.0047332288 -0.010165002 -343.79242 0 1472800 -343.79242 -343.79242 -3.4797574e-05 -0.00075598074 0.0010565897 -0.00040500166 -343.79242 0 1472900 -343.79242 -343.79242 5.6984681e-05 -6.7073116e-06 0.0001693367 8.3246561e-06 -343.79242 0 1472935 -343.79242 -343.79242 2.8991849e-05 9.1954451e-05 -1.8781963e-05 1.3803058e-05 -343.79242 0 Loop time of 15.5452 on 1 procs for 731 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.792135411 -343.792422374 -343.792422374 Force two-norm initial, final = 0.303966 1.1903e-07 Force max component initial, final = 0.266808 1.13025e-07 Final line search alpha, max atom move = 1 1.13025e-07 Iterations, force evaluations = 731 1462 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.919 | 13.919 | 13.919 | 0.0 | 89.54 Neigh | 0.51593 | 0.51593 | 0.51593 | 0.0 | 3.32 Comm | 0.24963 | 0.24963 | 0.24963 | 0.0 | 1.61 Output | 0.00025678 | 0.00025678 | 0.00025678 | 0.0 | 0.00 Modify | 0.001503 | 0.001503 | 0.001503 | 0.0 | 0.01 Other | | 0.8593 | | | 5.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5724 ave 5724 max 5724 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35810 ave 35810 max 35810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35810 Ave neighs/atom = 308.707 Neighbor list builds = 77 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 : 1472935 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1472935 -343.78649 -343.78649 12.681738 -14.214458 11.123001 41.136671 -343.78649 0 1473000 -343.78651 -343.78651 -0.24216432 -1.6669288 0.14317146 0.79726442 -343.78651 0 1473100 -343.78651 -343.78651 -2.4022785 -2.8494646 -1.9372701 -2.4201008 -343.78651 0 1473200 -343.78651 -343.78651 2.0241398 1.5271153 1.8794116 2.6658925 -343.78651 0 1473300 -343.78651 -343.78651 0.12745665 0.1189807 0.11811631 0.14527295 -343.78651 0 1473400 -343.78651 -343.78651 -0.0066709653 -0.027726637 -0.0079788615 0.015692602 -343.78651 0 1473500 -343.78651 -343.78651 -0.015061334 -0.024280373 -0.014500066 -0.0064035647 -343.78651 0 1473600 -343.78651 -343.78651 0.00062549037 -0.0050841427 0.00057499538 0.0063856184 -343.78651 0 1473700 -343.78651 -343.78651 0.00010647398 0.00012310368 0.00019286578 3.4524803e-06 -343.78651 0 1473750 -343.78651 -343.78651 5.0161153e-07 7.3325664e-07 3.6223354e-07 4.0934442e-07 -343.78651 0 Loop time of 16.5441 on 1 procs for 815 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.786485347 -343.786512398 -343.786512398 Force two-norm initial, final = 0.0600876 1.14984e-09 Force max component initial, final = 0.0505605 9.01257e-10 Final line search alpha, max atom move = 1 9.01257e-10 Iterations, force evaluations = 815 1630 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.288 | 15.288 | 15.288 | 0.0 | 92.41 Neigh | 0.02488 | 0.02488 | 0.02488 | 0.0 | 0.15 Comm | 0.37411 | 0.37411 | 0.37411 | 0.0 | 2.26 Output | 0.00029325 | 0.00029325 | 0.00029325 | 0.0 | 0.00 Modify | 0.022016 | 0.022016 | 0.022016 | 0.0 | 0.13 Other | | 0.8345 | | | 5.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5716 ave 5716 max 5716 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35810 ave 35810 max 35810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35810 Ave neighs/atom = 308.707 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 : 1473750 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1473750 -343.80462 -343.80462 -38.192551 53.806975 -21.325189 -147.05944 -343.80462 0 1473800 -343.80473 -343.80473 5.1986131 13.256274 2.7129652 -0.3734001 -343.80473 0 1473900 -343.80474 -343.80474 0.30954141 -0.28638573 -1.8331445 3.0481544 -343.80474 0 1474000 -343.80474 -343.80474 -0.27211886 -0.92057258 -0.064074173 0.16829019 -343.80474 0 1474100 -343.80474 -343.80474 0.026117185 0.51631652 -0.13984923 -0.29811573 -343.80474 0 1474200 -343.80474 -343.80474 -0.058045905 -0.10669436 -0.072202632 0.0047592792 -343.80474 0 1474233 -343.80474 -343.80474 -0.087973576 -0.11757624 -0.041714399 -0.10463009 -343.80474 0 Loop time of 10.1379 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 = -343.804617749 -343.804736775 -343.804736775 Force two-norm initial, final = 0.200352 0.000208759 Force max component initial, final = 0.180752 0.000144503 Final line search alpha, max atom move = 1 0.000144503 Iterations, force evaluations = 483 966 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.1831 | 9.1831 | 9.1831 | 0.0 | 90.58 Neigh | 0.23478 | 0.23478 | 0.23478 | 0.0 | 2.32 Comm | 0.17049 | 0.17049 | 0.17049 | 0.0 | 1.68 Output | 0.00017595 | 0.00017595 | 0.00017595 | 0.0 | 0.00 Modify | 0.00097418 | 0.00097418 | 0.00097418 | 0.0 | 0.01 Other | | 0.5483 | | | 5.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5716 ave 5716 max 5716 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35782 ave 35782 max 35782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35782 Ave neighs/atom = 308.466 Neighbor list builds = 38 Dangerous builds = 24 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1474233 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1474233 -343.8461 -343.8461 -64.158184 139.2273 -25.265504 -306.43635 -343.8461 0 1474300 -343.84663 -343.84663 -3.7742907 -24.24023 -0.34322529 13.260583 -343.84663 0 1474400 -343.84665 -343.84665 0.85708402 3.0685719 -1.9723416 1.4750218 -343.84665 0 1474500 -343.84665 -343.84665 0.82809434 1.1411534 1.5346699 -0.19154024 -343.84665 0 1474600 -343.84665 -343.84665 0.062090418 -0.55854146 0.43027785 0.31453486 -343.84665 0 1474700 -343.84665 -343.84665 -0.33039929 -0.14189982 0.014226404 -0.86352446 -343.84665 0 1474800 -343.84665 -343.84665 0.032557847 0.048225968 0.033080882 0.016366693 -343.84665 0 1474900 -343.84665 -343.84665 0.0093667084 0.033377016 0.0026871878 -0.007964079 -343.84665 0 1475000 -343.84665 -343.84665 2.0536298e-05 0.0049412384 -0.0045254779 -0.00035415161 -343.84665 0 1475100 -343.84665 -343.84665 -0.00024699568 0.0012816744 0.0026865214 -0.0047091828 -343.84665 0 1475200 -343.84665 -343.84665 5.0651658e-08 4.6178102e-08 3.8990525e-08 6.6786346e-08 -343.84665 0 1475236 -343.84665 -343.84665 3.4836086e-10 2.2456594e-09 -2.676223e-09 1.4756462e-09 -343.84665 0 Loop time of 21.1243 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 = -343.846104404 -343.846649927 -343.846649927 Force two-norm initial, final = 0.428059 2.2709e-11 Force max component initial, final = 0.376625 5.00357e-12 Final line search alpha, max atom move = 1 5.00357e-12 Iterations, force evaluations = 1003 2006 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.108 | 19.108 | 19.108 | 0.0 | 90.46 Neigh | 0.54927 | 0.54927 | 0.54927 | 0.0 | 2.60 Comm | 0.44068 | 0.44068 | 0.44068 | 0.0 | 2.09 Output | 0.020738 | 0.020738 | 0.020738 | 0.0 | 0.10 Modify | 0.022512 | 0.022512 | 0.022512 | 0.0 | 0.11 Other | | 0.9829 | | | 4.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5708 ave 5708 max 5708 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35742 ave 35742 max 35742 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35742 Ave neighs/atom = 308.121 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 : 1475236 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1475236 -343.90979 -343.90979 -114.68125 192.11695 -57.827297 -478.33341 -343.90979 0 1475300 -343.91105 -343.91105 4.6922177 -19.273717 20.166969 13.183401 -343.91105 0 1475400 -343.91109 -343.91109 1.5769451 -1.5107178 4.0995986 2.1419544 -343.91109 0 1475500 -343.9111 -343.9111 -0.2712096 -0.72205815 -0.33412685 0.24255618 -343.9111 0 1475600 -343.9111 -343.9111 0.013490015 -0.16787222 -0.022347108 0.23068937 -343.9111 0 1475700 -343.9111 -343.9111 0.35613766 0.4462374 1.0127867 -0.39061111 -343.9111 0 1475800 -343.9111 -343.9111 -0.041830115 0.058792343 -0.017579582 -0.16670311 -343.9111 0 1475900 -343.9111 -343.9111 0.036315267 0.037137404 -0.00084311951 0.072651516 -343.9111 0 1475975 -343.9111 -343.9111 -6.6345558e-06 0.00052042323 -0.00012873849 -0.00041158841 -343.9111 0 Loop time of 15.7312 on 1 procs for 739 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.909792164 -343.911095463 -343.911095463 Force two-norm initial, final = 0.657605 1.58408e-06 Force max component initial, final = 0.587844 6.39409e-07 Final line search alpha, max atom move = 1 6.39409e-07 Iterations, force evaluations = 739 1478 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.218 | 14.218 | 14.218 | 0.0 | 90.38 Neigh | 0.53884 | 0.53884 | 0.53884 | 0.0 | 3.43 Comm | 0.22544 | 0.22544 | 0.22544 | 0.0 | 1.43 Output | 0.00025487 | 0.00025487 | 0.00025487 | 0.0 | 0.00 Modify | 0.0015721 | 0.0015721 | 0.0015721 | 0.0 | 0.01 Other | | 0.7468 | | | 4.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5716 ave 5716 max 5716 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35747 ave 35747 max 35747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35747 Ave neighs/atom = 308.164 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 : 1475975 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1475975 -343.99396 -343.99396 -144.05416 260.16296 -73.273979 -619.05145 -343.99396 0 1476000 -343.99589 -343.99589 12.967245 -23.548042 41.536769 20.913008 -343.99589 0 1476100 -343.99618 -343.99618 11.04771 29.68101 -5.5199264 8.9820453 -343.99618 0 1476200 -343.99619 -343.99619 -0.40624255 0.32613792 -0.15000704 -1.3948585 -343.99619 0 1476300 -343.99619 -343.99619 -1.3007131 0.086224357 -0.87503573 -3.1133279 -343.99619 0 1476400 -343.99619 -343.99619 0.98525516 1.7673957 0.35777968 0.83059007 -343.99619 0 1476500 -343.99619 -343.99619 0.076521912 0.084029988 0.084861565 0.060674182 -343.99619 0 1476527 -343.99619 -343.99619 0.00012103972 0.016124073 0.009350405 -0.025111359 -343.99619 0 Loop time of 11.8466 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 = -343.99396173 -343.996188361 -343.996188361 Force two-norm initial, final = 0.856374 4.79889e-05 Force max component initial, final = 0.760669 3.08581e-05 Final line search alpha, max atom move = 1 3.08581e-05 Iterations, force evaluations = 552 1104 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.371 | 10.371 | 10.371 | 0.0 | 87.55 Neigh | 0.55127 | 0.55127 | 0.55127 | 0.0 | 4.65 Comm | 0.30428 | 0.30428 | 0.30428 | 0.0 | 2.57 Output | 0.0002079 | 0.0002079 | 0.0002079 | 0.0 | 0.00 Modify | 0.0011599 | 0.0011599 | 0.0011599 | 0.0 | 0.01 Other | | 0.6183 | | | 5.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5716 ave 5716 max 5716 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35751 ave 35751 max 35751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35751 Ave neighs/atom = 308.198 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 : 1476527 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1476527 -344.09592 -344.09592 -165.82141 315.45075 -78.572501 -734.34248 -344.09592 0 1476600 -344.09905 -344.09905 -24.666845 -50.448818 -31.007108 7.45539 -344.09905 0 1476700 -344.09913 -344.09913 1.5187536 -3.5656749 1.360172 6.7617636 -344.09913 0 1476800 -344.09913 -344.09913 0.21181862 0.21006773 0.17510133 0.25028681 -344.09913 0 1476900 -344.09913 -344.09913 -0.37474858 -0.47871668 -0.43373685 -0.21179221 -344.09913 0 1477000 -344.09913 -344.09913 0.056018278 0.048606315 0.074883226 0.044565292 -344.09913 0 1477100 -344.09913 -344.09913 0.015065707 0.011376784 0.017762927 0.016057411 -344.09913 0 1477200 -344.09913 -344.09913 0.0031890561 0.0043911939 0.002511056 0.0026649183 -344.09913 0 1477300 -344.09913 -344.09913 1.0888131e-07 9.569914e-08 8.8032402e-08 1.4291239e-07 -344.09913 0 1477343 -344.09913 -344.09913 -4.5507466e-08 -5.6442431e-08 -4.1478601e-08 -3.8601367e-08 -344.09913 0 Loop time of 17.224 on 1 procs for 816 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -344.095919039 -344.099131484 -344.099131484 Force two-norm initial, final = 1.0184 1.49618e-10 Force max component initial, final = 0.902167 6.93139e-11 Final line search alpha, max atom move = 1 6.93139e-11 Iterations, force evaluations = 816 1632 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.626 | 15.626 | 15.626 | 0.0 | 90.72 Neigh | 0.65386 | 0.65386 | 0.65386 | 0.0 | 3.80 Comm | 0.25128 | 0.25128 | 0.25128 | 0.0 | 1.46 Output | 0.00030446 | 0.00030446 | 0.00030446 | 0.0 | 0.00 Modify | 0.0017467 | 0.0017467 | 0.0017467 | 0.0 | 0.01 Other | | 0.6907 | | | 4.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5716 ave 5716 max 5716 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35767 ave 35767 max 35767 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35767 Ave neighs/atom = 308.336 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 : 1477343 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1477343 -344.21167 -344.21167 -190.76061 340.38055 -87.87951 -824.78287 -344.21167 0 1477400 -344.21562 -344.21562 0.079422919 4.8784236 26.947791 -31.587946 -344.21562 0 1477500 -344.21579 -344.21579 3.6568737 5.7487861 4.4894476 0.73238739 -344.21579 0 1477600 -344.21579 -344.21579 -0.61603985 -1.1754508 -0.019402087 -0.65326666 -344.21579 0 1477700 -344.21579 -344.21579 -0.20600401 -0.080654312 -0.47913113 -0.058226588 -344.21579 0 1477800 -344.21579 -344.21579 -0.0036357229 -0.0017964136 -0.00909648 -1.4275066e-05 -344.21579 0 1477847 -344.21579 -344.21579 0.00026487318 0.00086079841 -0.00081580149 0.0007496226 -344.21579 0 Loop time of 10.9699 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 = -344.211674665 -344.21579139 -344.21579139 Force two-norm initial, final = 1.13733 2.1456e-06 Force max component initial, final = 1.01306 1.05681e-06 Final line search alpha, max atom move = 1 1.05681e-06 Iterations, force evaluations = 504 1008 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.31 | 9.31 | 9.31 | 0.0 | 84.87 Neigh | 0.77506 | 0.77506 | 0.77506 | 0.0 | 7.07 Comm | 0.21764 | 0.21764 | 0.21764 | 0.0 | 1.98 Output | 0.00017285 | 0.00017285 | 0.00017285 | 0.0 | 0.00 Modify | 0.021412 | 0.021412 | 0.021412 | 0.0 | 0.20 Other | | 0.6457 | | | 5.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5716 ave 5716 max 5716 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35786 ave 35786 max 35786 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35786 Ave neighs/atom = 308.5 Neighbor list builds = 110 Dangerous builds = 67 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1477847 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1477847 -344.33552 -344.33552 -207.57547 347.1669 -97.350478 -872.54283 -344.33552 0 1477900 -344.33996 -344.33996 -3.9236339 -4.7227026 3.0500119 -10.098211 -344.33996 0 1478000 -344.34021 -344.34021 -2.9680093 6.3062849 -4.6049326 -10.60538 -344.34021 0 1478100 -344.34021 -344.34021 -1.4937018 -4.5394944 -2.326759 2.3851481 -344.34021 0 1478200 -344.34021 -344.34021 0.010978496 0.11205464 -0.10307376 0.023954603 -344.34021 0 1478300 -344.34021 -344.34021 -0.011339023 0.012460355 -0.059402557 0.012925135 -344.34021 0 1478400 -344.34021 -344.34021 -0.025457179 -0.049567427 -0.027124282 0.00032017314 -344.34021 0 1478500 -344.34021 -344.34021 -0.028648889 -0.020096476 -0.038456206 -0.027393985 -344.34021 0 1478600 -344.34021 -344.34021 0.00011805605 -0.00018195781 0.00081388 -0.00027775405 -344.34021 0 1478700 -344.34021 -344.34021 1.9373307e-05 -9.7901821e-05 0.00013813256 1.788918e-05 -344.34021 0 1478800 -344.34021 -344.34021 2.5592476e-07 6.9891101e-07 -3.3243255e-07 4.0129584e-07 -344.34021 0 1478825 -344.34021 -344.34021 2.104377e-08 3.5979199e-08 8.8970082e-09 1.8255104e-08 -344.34021 0 Loop time of 20.3644 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 = -344.335518603 -344.340211348 -344.340211348 Force two-norm initial, final = 1.19804 2.07993e-10 Force max component initial, final = 1.07147 5.43922e-11 Final line search alpha, max atom move = 1 5.43922e-11 Iterations, force evaluations = 978 1956 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.332 | 18.332 | 18.332 | 0.0 | 90.02 Neigh | 0.50109 | 0.50109 | 0.50109 | 0.0 | 2.46 Comm | 0.42703 | 0.42703 | 0.42703 | 0.0 | 2.10 Output | 0.00039291 | 0.00039291 | 0.00039291 | 0.0 | 0.00 Modify | 0.042761 | 0.042761 | 0.042761 | 0.0 | 0.21 Other | | 1.061 | | | 5.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5716 ave 5716 max 5716 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35818 ave 35818 max 35818 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35818 Ave neighs/atom = 308.776 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 : 1478825 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1478825 -344.46003 -344.46003 -201.53861 352.61482 -95.855115 -861.37554 -344.46003 0 1478900 -344.46464 -344.46464 8.0078025 13.660536 31.123646 -20.760774 -344.46464 0 1479000 -344.46474 -344.46474 -1.7766047 -0.6668006 -4.3694949 -0.29351848 -344.46474 0 1479100 -344.46474 -344.46474 -0.59441228 -0.24042395 -1.7169421 0.17412925 -344.46474 0 1479200 -344.46474 -344.46474 -0.042595743 0.063480352 -0.27802541 0.086757828 -344.46474 0 1479300 -344.46474 -344.46474 -0.020785033 -0.028665725 -0.025193516 -0.0084958585 -344.46474 0 1479387 -344.46474 -344.46474 0.00054430848 0.00019694596 0.00068843671 0.00074754277 -344.46474 0 Loop time of 12.3886 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 = -344.46003024 -344.464742383 -344.464742383 Force two-norm initial, final = 1.18744 2.77307e-06 Force max component initial, final = 1.05748 9.17867e-07 Final line search alpha, max atom move = 1 9.17867e-07 Iterations, force evaluations = 562 1124 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.737 | 10.737 | 10.737 | 0.0 | 86.67 Neigh | 0.9195 | 0.9195 | 0.9195 | 0.0 | 7.42 Comm | 0.2232 | 0.2232 | 0.2232 | 0.0 | 1.80 Output | 0.00016809 | 0.00016809 | 0.00016809 | 0.0 | 0.00 Modify | 0.02158 | 0.02158 | 0.02158 | 0.0 | 0.17 Other | | 0.4868 | | | 3.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5716 ave 5716 max 5716 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35822 ave 35822 max 35822 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35822 Ave neighs/atom = 308.81 Neighbor list builds = 132 Dangerous builds = 77 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1479387 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1479387 -344.57588 -344.57588 -185.28327 311.02709 -84.620162 -782.25674 -344.57588 0 1479400 -344.57915 -344.57915 -104.9632 -89.399684 107.64062 -333.13054 -344.57915 0 1479500 -344.57986 -344.57986 -3.9414163 -9.7182052 6.8879217 -8.9939652 -344.57986 0 1479600 -344.57988 -344.57988 -0.18912818 0.46716409 -0.17258432 -0.86196431 -344.57988 0 1479700 -344.57988 -344.57988 2.1479965 1.7699778 1.9395888 2.734423 -344.57988 0 1479800 -344.57988 -344.57988 0.086958349 -0.08454655 0.35972886 -0.014307261 -344.57988 0 1479900 -344.57988 -344.57988 -0.0021039254 -0.004211573 -0.00092071717 -0.001179486 -344.57988 0 1480000 -344.57988 -344.57988 -1.5885091e-06 -2.9679246e-05 1.4975569e-05 9.9381495e-06 -344.57988 0 1480100 -344.57988 -344.57988 -1.354136e-07 -4.3160645e-08 -9.6942986e-09 -3.5338587e-07 -344.57988 0 1480173 -344.57988 -344.57988 -2.6908962e-09 -1.6698966e-08 -1.2739714e-08 2.1365991e-08 -344.57988 0 Loop time of 16.8941 on 1 procs for 786 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -344.575883943 -344.579883148 -344.579883148 Force two-norm initial, final = 1.07505 5.42932e-11 Force max component initial, final = 0.960113 2.62276e-11 Final line search alpha, max atom move = 1 2.62276e-11 Iterations, force evaluations = 786 1572 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.101 | 15.101 | 15.101 | 0.0 | 89.39 Neigh | 0.6661 | 0.6661 | 0.6661 | 0.0 | 3.94 Comm | 0.27061 | 0.27061 | 0.27061 | 0.0 | 1.60 Output | 0.016617 | 0.016617 | 0.016617 | 0.0 | 0.10 Modify | 0.0016778 | 0.0016778 | 0.0016778 | 0.0 | 0.01 Other | | 0.8377 | | | 4.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5716 ave 5716 max 5716 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35842 ave 35842 max 35842 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35842 Ave neighs/atom = 308.983 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 : 1480173 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1480173 -344.67218 -344.67218 -148.37471 259.85503 -63.313971 -641.66521 -344.67218 0 1480200 -344.67464 -344.67464 -38.46623 -49.136455 -56.298636 -9.9635989 -344.67464 0 1480300 -344.6749 -344.6749 -18.942506 -1.0596742 -31.492762 -24.275083 -344.6749 0 1480400 -344.67492 -344.67492 -2.0329103 -1.5123098 -2.6035843 -1.9828367 -344.67492 0 1480500 -344.67492 -344.67492 -0.74880603 -0.27497903 -0.16394752 -1.8074915 -344.67492 0 1480600 -344.67492 -344.67492 -0.40933416 -0.37182455 -0.48078027 -0.37539766 -344.67492 0 1480700 -344.67492 -344.67492 0.38648394 0.54452249 0.33777807 0.27715125 -344.67492 0 1480800 -344.67492 -344.67492 -0.011911466 -0.011968109 -0.010139283 -0.013627005 -344.67492 0 1480846 -344.67492 -344.67492 0.003998663 0.010066578 0.0032563351 -0.0013269245 -344.67492 0 Loop time of 14.471 on 1 procs for 673 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -344.672177811 -344.674917684 -344.674917684 Force two-norm initial, final = 0.883567 1.33032e-05 Force max component initial, final = 0.787385 1.23478e-05 Final line search alpha, max atom move = 1 1.23478e-05 Iterations, force evaluations = 673 1346 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.881 | 12.881 | 12.881 | 0.0 | 89.01 Neigh | 0.66367 | 0.66367 | 0.66367 | 0.0 | 4.59 Comm | 0.27546 | 0.27546 | 0.27546 | 0.0 | 1.90 Output | 0.00030541 | 0.00030541 | 0.00030541 | 0.0 | 0.00 Modify | 0.0013998 | 0.0013998 | 0.0013998 | 0.0 | 0.01 Other | | 0.6494 | | | 4.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5716 ave 5716 max 5716 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35846 ave 35846 max 35846 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35846 Ave neighs/atom = 309.017 Neighbor list builds = 93 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 : 1480846 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1480846 -344.73823 -344.73823 -104.10936 161.27809 -35.078194 -438.52798 -344.73823 0 1480900 -344.73948 -344.73948 -40.499054 4.6670423 -58.782043 -67.382161 -344.73948 0 1481000 -344.73952 -344.73952 -0.59379197 -0.09964335 -1.0503996 -0.63133296 -344.73952 0 1481100 -344.73952 -344.73952 0.30630472 0.29751529 0.10461506 0.51678382 -344.73952 0 1481200 -344.73952 -344.73952 -0.097327874 -0.13176291 -0.026938301 -0.13328241 -344.73952 0 1481300 -344.73952 -344.73952 0.12729073 0.13056024 0.31668675 -0.065374813 -344.73952 0 1481400 -344.73952 -344.73952 0.0027751889 0.0015901716 0.017627145 -0.01089175 -344.73952 0 1481455 -344.73952 -344.73952 -0.00038627119 -0.0023818668 -0.00030909452 0.0015321477 -344.73952 0 Loop time of 12.9873 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 = -344.738225986 -344.739519476 -344.739519476 Force two-norm initial, final = 0.596409 3.70473e-06 Force max component initial, final = 0.538026 2.92152e-06 Final line search alpha, max atom move = 1 2.92152e-06 Iterations, force evaluations = 609 1218 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.565 | 11.565 | 11.565 | 0.0 | 89.05 Neigh | 0.46778 | 0.46778 | 0.46778 | 0.0 | 3.60 Comm | 0.24594 | 0.24594 | 0.24594 | 0.0 | 1.89 Output | 0.00020409 | 0.00020409 | 0.00020409 | 0.0 | 0.00 Modify | 0.0012958 | 0.0012958 | 0.0012958 | 0.0 | 0.01 Other | | 0.7067 | | | 5.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5716 ave 5716 max 5716 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35838 ave 35838 max 35838 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35838 Ave neighs/atom = 308.948 Neighbor list builds = 70 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 : 1481455 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1481455 -344.76568 -344.76568 -40.941235 52.972117 -5.0715284 -170.72429 -344.76568 0 1481500 -344.76591 -344.76591 15.234013 9.8293497 28.792365 7.0803236 -344.76591 0 1481600 -344.76592 -344.76592 -1.9730414 -2.7081912 -1.6811359 -1.5297969 -344.76592 0 1481700 -344.76592 -344.76592 -0.8384733 -0.5624429 -1.1302428 -0.8227342 -344.76592 0 1481800 -344.76592 -344.76592 1.0011669 0.84843103 1.0518719 1.1031977 -344.76592 0 1481900 -344.76592 -344.76592 0.1631072 0.23067101 0.15611401 0.10253656 -344.76592 0 1482000 -344.76592 -344.76592 -0.017827263 -0.026481732 -0.03644801 0.0094479518 -344.76592 0 1482100 -344.76592 -344.76592 0.0026122532 0.010998293 0.028045016 -0.03120655 -344.76592 0 1482200 -344.76592 -344.76592 0.00021678468 0.00095086114 -0.00054344854 0.00024294142 -344.76592 0 1482300 -344.76592 -344.76592 -1.5627628e-08 -1.9617939e-07 1.8960531e-07 -4.0308805e-08 -344.76592 0 1482400 -344.76592 -344.76592 -3.1115358e-08 -1.8165092e-07 -1.9195168e-08 1.0750001e-07 -344.76592 0 1482428 -344.76592 -344.76592 1.0761635e-08 9.3655493e-09 1.433885e-08 8.5805056e-09 -344.76592 0 Loop time of 20.0386 on 1 procs for 973 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -344.765677144 -344.765920184 -344.765920184 Force two-norm initial, final = 0.230384 2.70723e-11 Force max component initial, final = 0.209436 1.75897e-11 Final line search alpha, max atom move = 1 1.75897e-11 Iterations, force evaluations = 973 1946 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.561 | 18.561 | 18.561 | 0.0 | 92.63 Neigh | 0.21116 | 0.21116 | 0.21116 | 0.0 | 1.05 Comm | 0.29299 | 0.29299 | 0.29299 | 0.0 | 1.46 Output | 0.00036144 | 0.00036144 | 0.00036144 | 0.0 | 0.00 Modify | 0.0020597 | 0.0020597 | 0.0020597 | 0.0 | 0.01 Other | | 0.9711 | | | 4.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5716 ave 5716 max 5716 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35846 ave 35846 max 35846 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35846 Ave neighs/atom = 309.017 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 : 1482428 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1482428 -344.75065 -344.75065 24.600435 -61.14454 30.208356 104.73749 -344.75065 0 1482500 -344.75076 -344.75076 -4.4803452 -6.8610702 -5.259658 -1.3203073 -344.75076 0 1482600 -344.75077 -344.75077 -0.98993651 0.318922 -0.76475184 -2.5239797 -344.75077 0 1482700 -344.75077 -344.75077 -1.0743561 -1.1032186 -1.9090741 -0.21077552 -344.75077 0 1482800 -344.75077 -344.75077 0.012900242 0.050319061 -0.015400856 0.0037825205 -344.75077 0 1482900 -344.75077 -344.75077 0.0023968415 0.024201064 0.021424197 -0.038434737 -344.75077 0 1482999 -344.75077 -344.75077 0.066792313 0.083165877 0.065676421 0.05153464 -344.75077 0 Loop time of 11.857 on 1 procs for 571 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -344.750652799 -344.750767393 -344.750767393 Force two-norm initial, final = 0.160567 0.000146992 Force max component initial, final = 0.128481 0.000102027 Final line search alpha, max atom move = 1 0.000102027 Iterations, force evaluations = 571 1142 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.808 | 10.808 | 10.808 | 0.0 | 91.16 Neigh | 0.14508 | 0.14508 | 0.14508 | 0.0 | 1.22 Comm | 0.32141 | 0.32141 | 0.32141 | 0.0 | 2.71 Output | 0.00018477 | 0.00018477 | 0.00018477 | 0.0 | 0.00 Modify | 0.021533 | 0.021533 | 0.021533 | 0.0 | 0.18 Other | | 0.5605 | | | 4.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5724 ave 5724 max 5724 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35862 ave 35862 max 35862 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35862 Ave neighs/atom = 309.155 Neighbor list builds = 28 Dangerous builds = 16 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1482999 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1482999 -344.69546 -344.69546 85.812609 -183.06922 64.066266 376.44078 -344.69546 0 1483000 -344.69553 -344.69553 -74.566946 -89.214169 -36.486818 -97.99985 -344.69553 0 1483100 -344.69641 -344.69641 -2.1607879 2.5016315 -0.42445547 -8.5595398 -344.69641 0 1483200 -344.69641 -344.69641 0.053955407 0.8814013 -0.46512287 -0.25441221 -344.69641 0 1483300 -344.69641 -344.69641 -0.092454914 0.20437561 -0.60517151 0.12343116 -344.69641 0 1483400 -344.69641 -344.69641 0.00012722118 0.00012428953 0.0013431783 -0.0010858043 -344.69641 0 1483500 -344.69641 -344.69641 0.00014291961 0.00012586761 0.0001684042 0.00013448702 -344.69641 0 1483542 -344.69641 -344.69641 6.1299099e-05 3.9962259e-05 0.00012266758 2.1267456e-05 -344.69641 0 Loop time of 11.5843 on 1 procs for 543 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 = -344.695461186 -344.696414568 -344.696414568 Force two-norm initial, final = 0.537691 1.63172e-07 Force max component initial, final = 0.461791 1.50484e-07 Final line search alpha, max atom move = 1 1.50484e-07 Iterations, force evaluations = 543 1086 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.527 | 10.527 | 10.527 | 0.0 | 90.87 Neigh | 0.30744 | 0.30744 | 0.30744 | 0.0 | 2.65 Comm | 0.17611 | 0.17611 | 0.17611 | 0.0 | 1.52 Output | 0.0002203 | 0.0002203 | 0.0002203 | 0.0 | 0.00 Modify | 0.0012074 | 0.0012074 | 0.0012074 | 0.0 | 0.01 Other | | 0.5722 | | | 4.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5724 ave 5724 max 5724 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35858 ave 35858 max 35858 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35858 Ave neighs/atom = 309.121 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 : 1483542 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1483542 -344.60789 -344.60789 144.68805 -277.49975 99.248083 612.31581 -344.60789 0 1483600 -344.61016 -344.61016 -10.991863 -33.163767 -6.7375669 6.9257451 -344.61016 0 1483700 -344.61025 -344.61025 -2.3591303 -1.4491509 -2.5865578 -3.0416822 -344.61025 0 1483800 -344.61025 -344.61025 1.5193848 2.3431067 0.69028097 1.5247667 -344.61025 0 1483900 -344.61025 -344.61025 0.047411781 0.079057031 0.045288234 0.017890079 -344.61025 0 1484000 -344.61025 -344.61025 0.0025835779 0.040923504 -0.0092114285 -0.023961342 -344.61025 0 1484100 -344.61025 -344.61025 -0.022160874 -0.03497483 -0.014032239 -0.017475552 -344.61025 0 1484200 -344.61025 -344.61025 1.9155242e-05 2.0237523e-05 -8.3869655e-06 4.5615168e-05 -344.61025 0 1484300 -344.61025 -344.61025 -3.7670014e-07 -1.0356423e-07 -8.6499255e-07 -1.6154363e-07 -344.61025 0 1484369 -344.61025 -344.61025 -1.4522354e-08 -7.8345144e-09 -1.8269341e-08 -1.7463208e-08 -344.61025 0 Loop time of 18.0108 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 = -344.60788664 -344.610250819 -344.610250819 Force two-norm initial, final = 0.862377 4.37466e-11 Force max component initial, final = 0.751219 2.24148e-11 Final line search alpha, max atom move = 1 2.24148e-11 Iterations, force evaluations = 827 1654 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.499 | 15.499 | 15.499 | 0.0 | 86.06 Neigh | 0.92688 | 0.92688 | 0.92688 | 0.0 | 5.15 Comm | 0.43555 | 0.43555 | 0.43555 | 0.0 | 2.42 Output | 0.00029516 | 0.00029516 | 0.00029516 | 0.0 | 0.00 Modify | 0.02209 | 0.02209 | 0.02209 | 0.0 | 0.12 Other | | 1.127 | | | 6.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5724 ave 5724 max 5724 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35858 ave 35858 max 35858 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35858 Ave neighs/atom = 309.121 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 : 1484369 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1484369 -344.49853 -344.49853 198.85139 -324.37047 123.00119 797.92346 -344.49853 0 1484400 -344.50194 -344.50194 18.835722 36.369373 23.830611 -3.6928178 -344.50194 0 1484500 -344.50228 -344.50228 7.7551639 -9.7204926 21.634255 11.35173 -344.50228 0 1484600 -344.50229 -344.50229 -1.7945539 -0.99484758 -0.071228244 -4.3175859 -344.50229 0 1484700 -344.50229 -344.50229 0.025752466 0.19524529 0.25739319 -0.37538108 -344.50229 0 1484800 -344.50229 -344.50229 0.22868965 0.43684691 0.62402919 -0.37480716 -344.50229 0 1484900 -344.50229 -344.50229 -0.10756672 0.0040717672 -0.015460227 -0.3113117 -344.50229 0 1485000 -344.50229 -344.50229 0.12272824 0.0897623 0.08328965 0.19513278 -344.50229 0 1485100 -344.50229 -344.50229 -0.0025134125 -0.0017535095 -0.0019324474 -0.0038542807 -344.50229 0 1485200 -344.50229 -344.50229 -2.4197539e-06 -7.4078442e-06 3.0706036e-06 -2.9220211e-06 -344.50229 0 1485300 -344.50229 -344.50229 -3.3598046e-08 -2.5152427e-08 -6.7935219e-08 -7.7064904e-09 -344.50229 0 1485368 -344.50229 -344.50229 2.4966362e-09 4.8736296e-09 7.5469023e-10 1.8615889e-09 -344.50229 0 Loop time of 21.4545 on 1 procs for 999 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -344.49852515 -344.502291323 -344.502291323 Force two-norm initial, final = 1.10358 7.94771e-12 Force max component initial, final = 0.979082 5.98293e-12 Final line search alpha, max atom move = 1 5.98293e-12 Iterations, force evaluations = 999 1998 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.086 | 19.086 | 19.086 | 0.0 | 88.96 Neigh | 0.82078 | 0.82078 | 0.82078 | 0.0 | 3.83 Comm | 0.36277 | 0.36277 | 0.36277 | 0.0 | 1.69 Output | 0.00036192 | 0.00036192 | 0.00036192 | 0.0 | 0.00 Modify | 0.002068 | 0.002068 | 0.002068 | 0.0 | 0.01 Other | | 1.182 | | | 5.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5724 ave 5724 max 5724 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35870 ave 35870 max 35870 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35870 Ave neighs/atom = 309.224 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 : 1485368 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1485368 -344.56837 -344.56837 -115.15705 -5.485677 127.23285 -467.21831 -344.56837 0 1485400 -344.56962 -344.56962 -7.3553451 -14.179475 -7.6196734 -0.26688667 -344.56962 0 1485500 -344.56973 -344.56973 -5.4157893 -2.6232949 -8.5145177 -5.1095553 -344.56973 0 1485600 -344.56974 -344.56974 -0.16584612 -0.97766203 0.34328755 0.13683612 -344.56974 0 1485700 -344.56974 -344.56974 0.11639437 0.085559942 0.11899666 0.1446265 -344.56974 0 1485800 -344.56974 -344.56974 0.20192476 0.13178371 0.28867961 0.18531096 -344.56974 0 1485900 -344.56974 -344.56974 0.038384733 -0.052004364 0.1012934 0.065865159 -344.56974 0 1486000 -344.56974 -344.56974 0.043110166 0.10961908 -0.069869242 0.089580656 -344.56974 0 1486100 -344.56974 -344.56974 -0.031796824 -0.033040826 -0.026567207 -0.03578244 -344.56974 0 1486200 -344.56974 -344.56974 -0.0007978196 -0.0021775449 -0.0015081283 0.0012922144 -344.56974 0 1486300 -344.56974 -344.56974 -4.7927826e-06 -0.00015198073 -9.7991471e-05 0.00023559385 -344.56974 0 1486400 -344.56974 -344.56974 -6.5390702e-07 6.5178283e-06 -9.3450513e-06 8.6550197e-07 -344.56974 0 1486492 -344.56974 -344.56974 2.6832035e-08 2.6558038e-08 4.1838088e-08 1.209998e-08 -344.56974 0 Loop time of 23.7895 on 1 procs for 1124 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 = -344.568371036 -344.569738173 -344.569738173 Force two-norm initial, final = 0.61672 7.09794e-11 Force max component initial, final = 0.573417 5.13373e-11 Final line search alpha, max atom move = 1 5.13373e-11 Iterations, force evaluations = 1124 2248 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.658 | 21.658 | 21.658 | 0.0 | 91.04 Neigh | 0.39757 | 0.39757 | 0.39757 | 0.0 | 1.67 Comm | 0.44905 | 0.44905 | 0.44905 | 0.0 | 1.89 Output | 0.00045919 | 0.00045919 | 0.00045919 | 0.0 | 0.00 Modify | 0.022752 | 0.022752 | 0.022752 | 0.0 | 0.10 Other | | 1.262 | | | 5.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5724 ave 5724 max 5724 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35886 ave 35886 max 35886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35886 Ave neighs/atom = 309.362 Neighbor list builds = 81 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 : 1486492 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1486492 -344.45694 -344.45694 179.86082 -404.85296 163.86857 780.56683 -344.45694 0 1486500 -344.4596 -344.4596 25.25473 454.70741 -64.161162 -314.78206 -344.4596 0 1486600 -344.46068 -344.46068 -2.8810048 -3.5931276 -7.2177779 2.1678912 -344.46068 0 1486700 -344.4607 -344.4607 -2.2583408 -1.5827489 -2.3343986 -2.8578748 -344.4607 0 1486800 -344.4607 -344.4607 -0.77654704 -0.72695402 0.29398455 -1.8966717 -344.4607 0 1486900 -344.4607 -344.4607 -0.57422268 -0.87296633 -0.49142284 -0.35827888 -344.4607 0 1487000 -344.4607 -344.4607 0.005566087 0.0057250997 0.0051271246 0.0058460368 -344.4607 0 1487100 -344.4607 -344.4607 -0.0015143381 -0.00039589238 -0.0020170791 -0.0021300429 -344.4607 0 1487200 -344.4607 -344.4607 -4.4072242e-05 0.00020078169 0.00020407012 -0.00053706854 -344.4607 0 1487202 -344.4607 -344.4607 2.0177483e-06 -0.00042591102 0.00042772528 4.2389848e-06 -344.4607 0 Loop time of 15.4054 on 1 procs for 710 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 = -344.4569422 -344.460703467 -344.460703467 Force two-norm initial, final = 1.13291 8.18252e-07 Force max component initial, final = 0.957865 5.24909e-07 Final line search alpha, max atom move = 1 5.24909e-07 Iterations, force evaluations = 710 1420 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.666 | 13.666 | 13.666 | 0.0 | 88.71 Neigh | 0.60869 | 0.60869 | 0.60869 | 0.0 | 3.95 Comm | 0.33531 | 0.33531 | 0.33531 | 0.0 | 2.18 Output | 0.00027704 | 0.00027704 | 0.00027704 | 0.0 | 0.00 Modify | 0.0014839 | 0.0014839 | 0.0014839 | 0.0 | 0.01 Other | | 0.7941 | | | 5.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5724 ave 5724 max 5724 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35850 ave 35850 max 35850 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35850 Ave neighs/atom = 309.052 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 : 1487202 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1487202 -344.34354 -344.34354 188.86506 -403.11316 152.93703 816.77131 -344.34354 0 1487300 -344.34753 -344.34753 -10.979254 -16.326879 -12.587477 -4.0234041 -344.34753 0 1487400 -344.34755 -344.34755 2.6786553 5.4939293 -1.9876565 4.529693 -344.34755 0 1487500 -344.34755 -344.34755 0.88193801 0.52983796 1.0079982 1.1079779 -344.34755 0 1487600 -344.34755 -344.34755 -0.17502846 -0.16970855 -0.16934343 -0.18603341 -344.34755 0 1487700 -344.34755 -344.34755 -0.031472898 -0.075364685 -0.12834761 0.1092936 -344.34755 0 1487800 -344.34755 -344.34755 0.01038498 0.010136651 0.011194911 0.009823377 -344.34755 0 1487900 -344.34755 -344.34755 -0.00099475572 -0.00092317321 -0.00089282379 -0.0011682702 -344.34755 0 1488000 -344.34755 -344.34755 -2.1880573e-07 7.5885229e-08 2.8333277e-07 -1.0156352e-06 -344.34755 0 1488046 -344.34755 -344.34755 -8.2595567e-09 -1.2375898e-08 -1.2809309e-08 4.0653623e-10 -344.34755 0 Loop time of 18.6745 on 1 procs for 844 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 = -344.34354287 -344.347551731 -344.347551731 Force two-norm initial, final = 1.17068 6.54101e-11 Force max component initial, final = 1.0025 1.57233e-11 Final line search alpha, max atom move = 1 1.57233e-11 Iterations, force evaluations = 844 1688 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.627 | 16.627 | 16.627 | 0.0 | 89.04 Neigh | 0.8661 | 0.8661 | 0.8661 | 0.0 | 4.64 Comm | 0.31065 | 0.31065 | 0.31065 | 0.0 | 1.66 Output | 0.0003221 | 0.0003221 | 0.0003221 | 0.0 | 0.00 Modify | 0.0018752 | 0.0018752 | 0.0018752 | 0.0 | 0.01 Other | | 0.8682 | | | 4.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5724 ave 5724 max 5724 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35846 ave 35846 max 35846 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35846 Ave neighs/atom = 309.017 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 : 1488046 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1488046 -344.23495 -344.23495 185.41178 -382.53792 142.89566 795.87761 -344.23495 0 1488100 -344.23859 -344.23859 20.397347 10.330075 9.1875043 41.674462 -344.23859 0 1488200 -344.23869 -344.23869 -3.9412716 -8.3117431 -8.1625146 4.650443 -344.23869 0 1488300 -344.23869 -344.23869 1.7493846 1.3577582 1.6279948 2.2624006 -344.23869 0 1488400 -344.23869 -344.23869 0.15383279 -0.0089260646 -0.050272692 0.52069714 -344.23869 0 1488500 -344.23869 -344.23869 0.31482124 0.26465702 0.36099208 0.31881461 -344.23869 0 1488600 -344.23869 -344.23869 0.056167455 0.053939178 0.068458932 0.046104254 -344.23869 0 1488700 -344.23869 -344.23869 0.0085717095 0.027463907 0.021383272 -0.02313205 -344.23869 0 1488783 -344.23869 -344.23869 0.0042059936 0.001849662 -0.00021180857 0.010980127 -344.23869 0 Loop time of 16.7412 on 1 procs for 737 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 = -344.23495101 -344.238694918 -344.238694918 Force two-norm initial, final = 1.1337 2.12091e-05 Force max component initial, final = 0.977061 1.34783e-05 Final line search alpha, max atom move = 1 1.34783e-05 Iterations, force evaluations = 737 1474 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.612 | 14.612 | 14.612 | 0.0 | 87.28 Neigh | 0.71895 | 0.71895 | 0.71895 | 0.0 | 4.29 Comm | 0.3789 | 0.3789 | 0.3789 | 0.0 | 2.26 Output | 0.02067 | 0.02067 | 0.02067 | 0.0 | 0.12 Modify | 0.0016131 | 0.0016131 | 0.0016131 | 0.0 | 0.01 Other | | 1.009 | | | 6.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5716 ave 5716 max 5716 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35802 ave 35802 max 35802 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35802 Ave neighs/atom = 308.638 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 : 1488783 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1488783 -344.1382 -344.1382 155.6454 -361.31177 119.49519 708.75276 -344.1382 0 1488800 -344.14077 -344.14077 -9.7111598 -41.015027 -16.592915 28.474463 -344.14077 0 1488900 -344.14115 -344.14115 -5.7336642 -7.106263 -12.044815 1.9500859 -344.14115 0 1489000 -344.14115 -344.14115 -1.1022449 -3.0368567 -1.3071851 1.0373071 -344.14115 0 1489100 -344.14116 -344.14116 0.3427643 -0.1965966 0.37671017 0.84817934 -344.14116 0 1489200 -344.14116 -344.14116 0.075516619 0.24996139 -0.052269115 0.028857585 -344.14116 0 1489252 -344.14116 -344.14116 0.031741592 0.071732583 0.068347917 -0.044855722 -344.14116 0 Loop time of 10.8541 on 1 procs for 469 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 = -344.138198714 -344.141155336 -344.141155336 Force two-norm initial, final = 1.01939 0.000177962 Force max component initial, final = 0.870295 8.81169e-05 Final line search alpha, max atom move = 1 8.81169e-05 Iterations, force evaluations = 469 938 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.293 | 9.293 | 9.293 | 0.0 | 85.62 Neigh | 0.69366 | 0.69366 | 0.69366 | 0.0 | 6.39 Comm | 0.19068 | 0.19068 | 0.19068 | 0.0 | 1.76 Output | 0.021107 | 0.021107 | 0.021107 | 0.0 | 0.19 Modify | 0.0010004 | 0.0010004 | 0.0010004 | 0.0 | 0.01 Other | | 0.6546 | | | 6.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5724 ave 5724 max 5724 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35806 ave 35806 max 35806 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35806 Ave neighs/atom = 308.672 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 : 1489252 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1489252 -344.05773 -344.05773 144.76738 -285.99402 101.26176 619.03439 -344.05773 0 1489300 -344.05977 -344.05977 6.7956838 15.867473 2.586275 1.9333031 -344.05977 0 1489400 -344.05985 -344.05985 0.56697206 4.9566367 -5.7035628 2.4478424 -344.05985 0 1489500 -344.05985 -344.05985 0.36286604 -0.47684056 2.0150428 -0.4496041 -344.05985 0 1489600 -344.05985 -344.05985 0.63930955 -0.96216314 0.51705423 2.3630376 -344.05985 0 1489700 -344.05985 -344.05985 0.062264361 0.11587798 0.25220547 -0.18129036 -344.05985 0 1489770 -344.05985 -344.05985 -0.0090213645 -0.094468401 0.044596557 0.02280775 -344.05985 0 Loop time of 11.7182 on 1 procs for 518 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 = -344.057733805 -344.059853041 -344.059853041 Force two-norm initial, final = 0.872651 0.000134266 Force max component initial, final = 0.760272 0.000116061 Final line search alpha, max atom move = 1 0.000116061 Iterations, force evaluations = 518 1036 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.455 | 10.455 | 10.455 | 0.0 | 89.22 Neigh | 0.43472 | 0.43472 | 0.43472 | 0.0 | 3.71 Comm | 0.27045 | 0.27045 | 0.27045 | 0.0 | 2.31 Output | 0.00021482 | 0.00021482 | 0.00021482 | 0.0 | 0.00 Modify | 0.0011349 | 0.0011349 | 0.0011349 | 0.0 | 0.01 Other | | 0.5569 | | | 4.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5724 ave 5724 max 5724 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35814 ave 35814 max 35814 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35814 Ave neighs/atom = 308.741 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 : 1489770 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1489770 -343.99673 -343.99673 112.95433 -212.21566 81.155439 469.92323 -343.99673 0 1489800 -343.99789 -343.99789 12.312352 3.6440844 17.235831 16.057141 -343.99789 0 1489900 -343.99797 -343.99797 0.63387709 -2.3706999 -0.77122651 5.0435577 -343.99797 0 1490000 -343.99798 -343.99798 -1.4274298 -2.0550137 -3.4963521 1.2690765 -343.99798 0 1490100 -343.99798 -343.99798 -0.20091617 -0.90610528 -0.25124826 0.55460503 -343.99798 0 1490200 -343.99798 -343.99798 -0.2788299 -0.069046723 -0.23477292 -0.53267004 -343.99798 0 1490300 -343.99798 -343.99798 -0.0075880651 0.074889731 0.0008334303 -0.098487357 -343.99798 0 1490400 -343.99798 -343.99798 0.030906859 0.031097623 0.024999417 0.036623538 -343.99798 0 1490500 -343.99798 -343.99798 -0.00044904922 -0.0022452342 -0.0020037595 0.002901846 -343.99798 0 1490600 -343.99798 -343.99798 -0.00071492285 -0.0011521734 -0.00069660838 -0.00029598681 -343.99798 0 1490654 -343.99798 -343.99798 8.2821123e-05 0.00011088263 0.00011295403 2.4626706e-05 -343.99798 0 Loop time of 19.5143 on 1 procs for 884 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 = -343.996726322 -343.997977322 -343.997977322 Force two-norm initial, final = 0.661038 2.63496e-07 Force max component initial, final = 0.577241 1.3876e-07 Final line search alpha, max atom move = 1 1.3876e-07 Iterations, force evaluations = 884 1768 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.715 | 17.715 | 17.715 | 0.0 | 90.78 Neigh | 0.49745 | 0.49745 | 0.49745 | 0.0 | 2.55 Comm | 0.44958 | 0.44958 | 0.44958 | 0.0 | 2.30 Output | 0.021249 | 0.021249 | 0.021249 | 0.0 | 0.11 Modify | 0.0019391 | 0.0019391 | 0.0019391 | 0.0 | 0.01 Other | | 0.8292 | | | 4.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5724 ave 5724 max 5724 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35798 ave 35798 max 35798 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35798 Ave neighs/atom = 308.603 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 : 1490654 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1490654 -343.95709 -343.95709 70.925185 -137.49016 48.007664 302.25806 -343.95709 0 1490700 -343.95758 -343.95758 -10.335861 -13.231793 1.1879562 -18.963747 -343.95758 0 1490800 -343.95761 -343.95761 -0.28384047 -0.63157525 -0.74677769 0.52683154 -343.95761 0 1490900 -343.95761 -343.95761 0.4740506 0.85551368 0.81547188 -0.24883376 -343.95761 0 1491000 -343.95761 -343.95761 -0.079275454 0.11666744 -0.079967052 -0.27452675 -343.95761 0 1491100 -343.95761 -343.95761 0.032178504 0.10710374 0.045877007 -0.056445231 -343.95761 0 1491157 -343.95761 -343.95761 0.00041697347 0.0086416476 0.0032564552 -0.010647182 -343.95761 0 Loop time of 11.2804 on 1 procs for 503 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 = -343.957087944 -343.95761159 -343.95761159 Force two-norm initial, final = 0.425329 2.90902e-05 Force max component initial, final = 0.371337 1.308e-05 Final line search alpha, max atom move = 1 1.308e-05 Iterations, force evaluations = 503 1006 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.033 | 10.033 | 10.033 | 0.0 | 88.94 Neigh | 0.41848 | 0.41848 | 0.41848 | 0.0 | 3.71 Comm | 0.15113 | 0.15113 | 0.15113 | 0.0 | 1.34 Output | 0.00043201 | 0.00043201 | 0.00043201 | 0.0 | 0.00 Modify | 0.0010428 | 0.0010428 | 0.0010428 | 0.0 | 0.01 Other | | 0.6764 | | | 6.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5724 ave 5724 max 5724 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35822 ave 35822 max 35822 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35822 Ave neighs/atom = 308.81 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 : 1491157 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1491157 -343.93994 -343.93994 18.125717 -72.064403 11.1811 115.26045 -343.93994 0 1491200 -343.94004 -343.94004 -2.1998491 -2.902557 -1.0488447 -2.6481457 -343.94004 0 1491300 -343.94005 -343.94005 -1.2169458 -2.5093326 -0.32985732 -0.81164761 -343.94005 0 1491400 -343.94005 -343.94005 0.10060959 -0.38884285 -0.22780292 0.91847454 -343.94005 0 1491500 -343.94005 -343.94005 0.7359481 0.79940385 1.0562451 0.35219531 -343.94005 0 1491600 -343.94005 -343.94005 -0.090224054 -0.13445773 -0.20093412 0.06471969 -343.94005 0 1491700 -343.94005 -343.94005 -0.047329341 -0.12635522 0.25492652 -0.27055932 -343.94005 0 1491800 -343.94005 -343.94005 -0.01491666 -0.0036823212 -0.010039088 -0.03102857 -343.94005 0 1491900 -343.94005 -343.94005 -0.02845033 -0.033928676 -0.023794175 -0.027628138 -343.94005 0 1492000 -343.94005 -343.94005 -0.0033393506 -0.0016004564 -0.0055502246 -0.0028673708 -343.94005 0 1492100 -343.94005 -343.94005 0.0004158318 0.00052080458 0.00045648379 0.00027020703 -343.94005 0 1492200 -343.94005 -343.94005 -0.00032618834 -0.00062087985 -0.00021840295 -0.00013928223 -343.94005 0 1492300 -343.94005 -343.94005 2.1055134e-08 2.1085069e-08 2.7432499e-08 1.4647835e-08 -343.94005 0 1492303 -343.94005 -343.94005 2.2511533e-08 2.6564278e-08 2.8512092e-08 1.2458229e-08 -343.94005 0 Loop time of 25.055 on 1 procs for 1146 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 = -343.939943095 -343.940047634 -343.940047634 Force two-norm initial, final = 0.174045 7.53817e-11 Force max component initial, final = 0.141614 3.50293e-11 Final line search alpha, max atom move = 1 3.50293e-11 Iterations, force evaluations = 1146 2292 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.984 | 22.984 | 22.984 | 0.0 | 91.73 Neigh | 0.18885 | 0.18885 | 0.18885 | 0.0 | 0.75 Comm | 0.44121 | 0.44121 | 0.44121 | 0.0 | 1.76 Output | 0.00042272 | 0.00042272 | 0.00042272 | 0.0 | 0.00 Modify | 0.043211 | 0.043211 | 0.043211 | 0.0 | 0.17 Other | | 1.398 | | | 5.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5724 ave 5724 max 5724 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35818 ave 35818 max 35818 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35818 Ave neighs/atom = 308.776 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 : 1492303 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1492303 -343.94602 -343.94602 -5.983879 27.05654 -2.0097265 -42.998451 -343.94602 0 1492400 -343.94604 -343.94604 -0.13601724 -0.62805158 -0.47004748 0.69004734 -343.94604 0 1492500 -343.94604 -343.94604 -0.37197819 -1.2114028 -0.19455783 0.29002604 -343.94604 0 1492600 -343.94604 -343.94604 0.20543235 0.21693823 0.23663202 0.16272681 -343.94604 0 1492700 -343.94604 -343.94604 0.12941652 0.18757926 0.19695085 0.0037194452 -343.94604 0 1492800 -343.94604 -343.94604 -0.013584366 -0.005808932 -0.0078207618 -0.027123406 -343.94604 0 1492900 -343.94604 -343.94604 0.0071496675 0.016550647 0.011049126 -0.0061507703 -343.94604 0 1493000 -343.94604 -343.94604 0.00025929077 0.00027065135 0.00070563752 -0.00019841655 -343.94604 0 1493027 -343.94604 -343.94604 2.3508019e-06 2.606454e-06 3.939253e-06 5.066986e-07 -343.94604 0 Loop time of 15.7907 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 = energy tolerance Energy initial, next-to-last, final = -343.946015281 -343.946039854 -343.946039854 Force two-norm initial, final = 0.0662064 6.73706e-08 Force max component initial, final = 0.0528288 1.76586e-08 Final line search alpha, max atom move = 1 1.76586e-08 Iterations, force evaluations = 724 1448 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.737 | 14.737 | 14.737 | 0.0 | 93.33 Neigh | 0.073817 | 0.073817 | 0.073817 | 0.0 | 0.47 Comm | 0.23114 | 0.23114 | 0.23114 | 0.0 | 1.46 Output | 0.00024772 | 0.00024772 | 0.00024772 | 0.0 | 0.00 Modify | 0.021909 | 0.021909 | 0.021909 | 0.0 | 0.14 Other | | 0.7265 | | | 4.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5724 ave 5724 max 5724 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35802 ave 35802 max 35802 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35802 Ave neighs/atom = 308.638 Neighbor list builds = 14 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1493027 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1493027 -343.97515 -343.97515 -50.657538 102.99771 -30.610181 -224.36014 -343.97515 0 1493100 -343.97542 -343.97542 -3.8606434 1.5461239 -1.1512549 -11.976799 -343.97542 0 1493200 -343.97543 -343.97543 0.0027598815 0.40561824 -0.72632055 0.32898195 -343.97543 0 1493300 -343.97543 -343.97543 0.46208713 0.29497885 0.83764149 0.25364107 -343.97543 0 1493400 -343.97543 -343.97543 -0.065898668 -0.11702011 0.10431881 -0.1849947 -343.97543 0 1493500 -343.97543 -343.97543 -0.083001378 0.041824886 0.010086823 -0.30091584 -343.97543 0 1493600 -343.97543 -343.97543 0.25186779 0.66179318 -0.024101024 0.11791122 -343.97543 0 1493659 -343.97543 -343.97543 -0.00054954308 0.0046857004 0.0054042467 -0.011738576 -343.97543 0 Loop time of 14.1911 on 1 procs for 632 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 = -343.975145959 -343.97542546 -343.97542546 Force two-norm initial, final = 0.314683 2.31136e-05 Force max component initial, final = 0.275664 1.44233e-05 Final line search alpha, max atom move = 1 1.44233e-05 Iterations, force evaluations = 632 1264 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.634 | 12.634 | 12.634 | 0.0 | 89.03 Neigh | 0.45388 | 0.45388 | 0.45388 | 0.0 | 3.20 Comm | 0.32671 | 0.32671 | 0.32671 | 0.0 | 2.30 Output | 0.00021195 | 0.00021195 | 0.00021195 | 0.0 | 0.00 Modify | 0.0013735 | 0.0013735 | 0.0013735 | 0.0 | 0.01 Other | | 0.7752 | | | 5.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5724 ave 5724 max 5724 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35770 ave 35770 max 35770 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35770 Ave neighs/atom = 308.362 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 : 1493659 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1493659 -344.02631 -344.02631 -83.990393 178.91819 -58.430543 -372.45883 -344.02631 0 1493700 -344.02708 -344.02708 -28.882948 6.7229293 -68.358986 -25.012786 -344.02708 0 1493800 -344.02713 -344.02713 1.2186385 1.809565 0.92509899 0.92125147 -344.02713 0 1493900 -344.02713 -344.02713 -0.93597847 -1.1366818 -1.4480982 -0.22315539 -344.02713 0 1494000 -344.02713 -344.02713 -0.14015847 -0.17404184 0.087780215 -0.33421379 -344.02713 0 1494100 -344.02713 -344.02713 0.036132677 -0.0015546417 0.04107688 0.068875794 -344.02713 0 1494200 -344.02713 -344.02713 -0.01349443 -0.026974416 0.018640343 -0.032149217 -344.02713 0 1494262 -344.02713 -344.02713 0.023741443 0.023823879 0.046625798 0.00077465186 -344.02713 0 Loop time of 13.4763 on 1 procs for 603 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 = -344.026307363 -344.027128319 -344.027128319 Force two-norm initial, final = 0.528689 6.57702e-05 Force max component initial, final = 0.4576 5.72807e-05 Final line search alpha, max atom move = 1 5.72807e-05 Iterations, force evaluations = 603 1206 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.168 | 12.168 | 12.168 | 0.0 | 90.30 Neigh | 0.40568 | 0.40568 | 0.40568 | 0.0 | 3.01 Comm | 0.27856 | 0.27856 | 0.27856 | 0.0 | 2.07 Output | 0.00021815 | 0.00021815 | 0.00021815 | 0.0 | 0.00 Modify | 0.0013146 | 0.0013146 | 0.0013146 | 0.0 | 0.01 Other | | 0.6221 | | | 4.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5716 ave 5716 max 5716 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35762 ave 35762 max 35762 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35762 Ave neighs/atom = 308.293 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 : 1494262 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1494262 -344.09778 -344.09778 -126.20758 237.44977 -94.069626 -522.00287 -344.09778 0 1494300 -344.09929 -344.09929 -9.2732993 5.2779314 -22.307555 -10.790274 -344.09929 0 1494400 -344.09939 -344.09939 0.98779511 3.1900572 4.2354426 -4.4621144 -344.09939 0 1494500 -344.09939 -344.09939 -0.73109642 -0.26451798 -0.43212534 -1.4966459 -344.09939 0 1494600 -344.09939 -344.09939 -0.026769943 -0.0081091307 0.019371021 -0.091571721 -344.09939 0 1494700 -344.09939 -344.09939 0.091360961 0.062140547 0.12596139 0.085980951 -344.09939 0 1494797 -344.09939 -344.09939 0.006701192 0.0054209942 0.010434096 0.0042484854 -344.09939 0 Loop time of 12.0546 on 1 procs for 535 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 = -344.097779066 -344.099389243 -344.099389243 Force two-norm initial, final = 0.736086 1.96912e-05 Force max component initial, final = 0.64126 1.28169e-05 Final line search alpha, max atom move = 1 1.28169e-05 Iterations, force evaluations = 535 1070 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.818 | 10.818 | 10.818 | 0.0 | 89.75 Neigh | 0.45842 | 0.45842 | 0.45842 | 0.0 | 3.80 Comm | 0.12752 | 0.12752 | 0.12752 | 0.0 | 1.06 Output | 0.00017905 | 0.00017905 | 0.00017905 | 0.0 | 0.00 Modify | 0.021587 | 0.021587 | 0.021587 | 0.0 | 0.18 Other | | 0.6285 | | | 5.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5716 ave 5716 max 5716 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35780 ave 35780 max 35780 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35780 Ave neighs/atom = 308.448 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 : 1494797 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1494797 -344.18705 -344.18705 -148.31534 308.42771 -111.96036 -641.41336 -344.18705 0 1494800 -344.18749 -344.18749 -61.102185 -378.76066 450.94504 -255.49093 -344.18749 0 1494900 -344.18951 -344.18951 0.83405578 0.92332493 0.40566139 1.173181 -344.18951 0 1495000 -344.18952 -344.18952 -0.28106359 0.3468262 0.16950637 -1.3595233 -344.18952 0 1495100 -344.18952 -344.18952 0.39140367 0.66034855 0.47876267 0.0350998 -344.18952 0 1495200 -344.18952 -344.18952 -0.20366586 -0.066448866 -0.15119531 -0.39335341 -344.18952 0 1495300 -344.18952 -344.18952 -0.036634446 -0.06051812 -0.029687945 -0.019697275 -344.18952 0 1495400 -344.18952 -344.18952 -0.04460968 -0.016701352 -0.067628805 -0.049498882 -344.18952 0 1495500 -344.18952 -344.18952 -0.056964402 -0.11191712 0.096199604 -0.15517569 -344.18952 0 1495600 -344.18952 -344.18952 -0.0077101195 0.03620434 -0.048018619 -0.01131608 -344.18952 0 1495700 -344.18952 -344.18952 -0.00098881795 -0.00020566306 -0.0012104905 -0.0015503003 -344.18952 0 1495712 -344.18952 -344.18952 -0.00019237211 0.00085502411 -0.00056180915 -0.00087033129 -344.18952 0 Loop time of 20.5548 on 1 procs for 915 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 = -344.187047988 -344.189520459 -344.189520459 Force two-norm initial, final = 0.912149 1.77868e-06 Force max component initial, final = 0.78783 1.0691e-06 Final line search alpha, max atom move = 1 1.0691e-06 Iterations, force evaluations = 915 1830 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.636 | 18.636 | 18.636 | 0.0 | 90.66 Neigh | 0.54518 | 0.54518 | 0.54518 | 0.0 | 2.65 Comm | 0.32945 | 0.32945 | 0.32945 | 0.0 | 1.60 Output | 0.00035357 | 0.00035357 | 0.00035357 | 0.0 | 0.00 Modify | 0.022999 | 0.022999 | 0.022999 | 0.0 | 0.11 Other | | 1.021 | | | 4.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5716 ave 5716 max 5716 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35768 ave 35768 max 35768 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35768 Ave neighs/atom = 308.345 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 : 1495712 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1495712 -344.29025 -344.29025 -169.65586 351.94167 -130.64616 -730.26307 -344.29025 0 1495800 -344.29345 -344.29345 14.387576 -19.876604 14.344799 48.694533 -344.29345 0 1495900 -344.29351 -344.29351 2.287352 -8.7008554 3.8911006 11.671811 -344.29351 0 1496000 -344.29351 -344.29351 -4.0164243 -3.3981438 -4.9454826 -3.7056464 -344.29351 0 1496100 -344.29352 -344.29352 -1.3022905 -2.9096377 -2.9681391 1.9709052 -344.29352 0 1496200 -344.29352 -344.29352 -0.021165005 0.045462486 0.077950133 -0.18690763 -344.29352 0 1496300 -344.29352 -344.29352 0.021496277 -0.014285316 0.0040221148 0.074752032 -344.29352 0 1496400 -344.29352 -344.29352 0.0040481329 -0.0020889438 0.0030152403 0.011218102 -344.29352 0 1496500 -344.29352 -344.29352 5.0738914e-06 4.6332951e-06 3.9679377e-06 6.6204416e-06 -344.29352 0 1496600 -344.29352 -344.29352 4.0835192e-08 1.0623065e-07 5.6384347e-08 -4.0109426e-08 -344.29352 0 1496668 -344.29352 -344.29352 -6.6614471e-11 -2.7984482e-09 -1.4827368e-09 4.0813416e-09 -344.29352 0 Loop time of 22.3253 on 1 procs for 956 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 = -344.290246032 -344.293516057 -344.293516057 Force two-norm initial, final = 1.03966 9.29355e-12 Force max component initial, final = 0.896795 5.01261e-12 Final line search alpha, max atom move = 1 5.01261e-12 Iterations, force evaluations = 956 1912 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.334 | 19.334 | 19.334 | 0.0 | 86.60 Neigh | 1.5319 | 1.5319 | 1.5319 | 0.0 | 6.86 Comm | 0.37504 | 0.37504 | 0.37504 | 0.0 | 1.68 Output | 0.0003376 | 0.0003376 | 0.0003376 | 0.0 | 0.00 Modify | 0.002085 | 0.002085 | 0.002085 | 0.0 | 0.01 Other | | 1.082 | | | 4.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5716 ave 5716 max 5716 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35787 ave 35787 max 35787 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35787 Ave neighs/atom = 308.509 Neighbor list builds = 220 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 : 1496668 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1496668 -344.4016 -344.4016 -182.68463 366.56635 -137.56586 -777.05437 -344.4016 0 1496700 -344.40515 -344.40515 71.378288 40.877781 -22.046235 195.30332 -344.40515 0 1496800 -344.40538 -344.40538 5.1456683 10.357953 0.16531533 4.9137371 -344.40538 0 1496900 -344.40539 -344.40539 -0.16557718 -0.20186233 -0.35955704 0.064687833 -344.40539 0 1497000 -344.40539 -344.40539 -0.26364569 -0.32155286 -0.27532202 -0.19406218 -344.40539 0 1497100 -344.40539 -344.40539 -0.06096378 -0.043446111 -0.035516934 -0.10392829 -344.40539 0 1497200 -344.40539 -344.40539 -0.068716274 -0.11149567 -0.064586073 -0.030067081 -344.40539 0 1497300 -344.40539 -344.40539 -0.10078085 -0.013835777 -0.16107 -0.12743677 -344.40539 0 1497400 -344.40539 -344.40539 -0.01880604 -0.019292963 -0.0037364612 -0.033388697 -344.40539 0 1497500 -344.40539 -344.40539 0.017740798 0.021479891 0.0040582574 0.027684246 -344.40539 0 1497600 -344.40539 -344.40539 -0.0014298413 -0.0011472236 -0.0013807573 -0.0017615432 -344.40539 0 1497700 -344.40539 -344.40539 2.3170428e-05 2.2954218e-05 2.455732e-05 2.1999745e-05 -344.40539 0 1497735 -344.40539 -344.40539 1.3073815e-06 5.8232785e-06 -3.1165312e-06 1.2153973e-06 -344.40539 0 Loop time of 23.5186 on 1 procs for 1067 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 = -344.401604061 -344.405386449 -344.405386449 Force two-norm initial, final = 1.10224 8.66601e-09 Force max component initial, final = 0.954058 7.14639e-09 Final line search alpha, max atom move = 1 7.14639e-09 Iterations, force evaluations = 1067 2134 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.506 | 21.506 | 21.506 | 0.0 | 91.44 Neigh | 0.34074 | 0.34074 | 0.34074 | 0.0 | 1.45 Comm | 0.56989 | 0.56989 | 0.56989 | 0.0 | 2.42 Output | 0.00056386 | 0.00056386 | 0.00056386 | 0.0 | 0.00 Modify | 0.0023479 | 0.0023479 | 0.0023479 | 0.0 | 0.01 Other | | 1.099 | | | 4.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5716 ave 5716 max 5716 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35822 ave 35822 max 35822 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35822 Ave neighs/atom = 308.81 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 : 1497735 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1497735 -344.51372 -344.51372 -189.92938 371.14776 -153.13593 -787.79998 -344.51372 0 1497800 -344.51751 -344.51751 -13.17143 14.009738 -30.30411 -23.219919 -344.51751 0 1497900 -344.51759 -344.51759 -5.1729884 -4.7717547 -10.668739 -0.078471213 -344.51759 0 1498000 -344.5176 -344.5176 -2.7671775 -3.9525821 -3.1246674 -1.2242832 -344.5176 0 1498100 -344.5176 -344.5176 -0.025413452 0.023017687 -0.022594354 -0.07666369 -344.5176 0 1498200 -344.5176 -344.5176 0.21990607 0.19276915 0.024314867 0.4426342 -344.5176 0 1498300 -344.5176 -344.5176 0.0024858432 -0.015500438 0.0081793464 0.014778621 -344.5176 0 1498400 -344.5176 -344.5176 -0.0010993497 -8.9806934e-05 -0.0034470287 0.00023878671 -344.5176 0 1498500 -344.5176 -344.5176 -2.3947277e-06 -1.3022026e-05 -3.4602754e-05 4.0440597e-05 -344.5176 0 1498600 -344.5176 -344.5176 -1.2667865e-07 -1.551456e-07 -1.8178574e-07 -4.3104604e-08 -344.5176 0 1498700 -344.5176 -344.5176 5.6657483e-09 -5.3805444e-09 2.5479196e-08 -3.1014069e-09 -344.5176 0 1498800 -344.5176 -344.5176 -2.3522859e-09 -4.0036002e-09 -4.4961124e-10 -2.6036462e-09 -344.5176 0 1498808 -344.5176 -344.5176 1.7045398e-10 -5.7693478e-09 1.5192173e-09 4.7614924e-09 -344.5176 0 Loop time of 23.8243 on 1 procs for 1073 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 = -344.513718577 -344.517595611 -344.517595611 Force two-norm initial, final = 1.11896 9.81275e-12 Force max component initial, final = 0.967038 7.07846e-12 Final line search alpha, max atom move = 1 7.07846e-12 Iterations, force evaluations = 1073 2146 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.742 | 21.742 | 21.742 | 0.0 | 91.26 Neigh | 0.36371 | 0.36371 | 0.36371 | 0.0 | 1.53 Comm | 0.42457 | 0.42457 | 0.42457 | 0.0 | 1.78 Output | 0.00040579 | 0.00040579 | 0.00040579 | 0.0 | 0.00 Modify | 0.063652 | 0.063652 | 0.063652 | 0.0 | 0.27 Other | | 1.23 | | | 5.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5716 ave 5716 max 5716 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35850 ave 35850 max 35850 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35850 Ave neighs/atom = 309.052 Neighbor list builds = 76 Dangerous builds = 41 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1498808 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1498808 -344.61751 -344.61751 -163.67293 357.72042 -145.77632 -702.9629 -344.61751 0 1498900 -344.62077 -344.62077 -0.42585505 -5.5472444 -11.753208 16.022888 -344.62077 0 1499000 -344.6208 -344.6208 1.763068 1.6135461 3.7457763 -0.07011827 -344.6208 0 1499100 -344.6208 -344.6208 1.5640274 1.3017428 1.6795429 1.7107965 -344.6208 0 1499200 -344.6208 -344.6208 0.79153157 1.1732476 -0.30067827 1.5020254 -344.6208 0 1499300 -344.6208 -344.6208 -0.2729746 0.064318491 -0.22354629 -0.65969601 -344.6208 0 1499400 -344.6208 -344.6208 0.0053236223 -0.00060412023 0.0070469452 0.0095280419 -344.6208 0 1499500 -344.6208 -344.6208 -7.8691378e-05 -3.1739324e-05 -5.0779359e-05 -0.00015355545 -344.6208 0 1499600 -344.6208 -344.6208 6.1947019e-07 -4.8785307e-07 1.7252716e-06 6.2099206e-07 -344.6208 0 1499646 -344.6208 -344.6208 3.3805395e-08 2.9931391e-09 3.3233893e-08 6.5189152e-08 -344.6208 0 Loop time of 18.5855 on 1 procs for 838 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 = -344.61751483 -344.620800428 -344.620800428 Force two-norm initial, final = 1.0155 9.18112e-11 Force max component initial, final = 0.862708 8.00141e-11 Final line search alpha, max atom move = 1 8.00141e-11 Iterations, force evaluations = 838 1676 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.646 | 16.646 | 16.646 | 0.0 | 89.56 Neigh | 0.36344 | 0.36344 | 0.36344 | 0.0 | 1.96 Comm | 0.51942 | 0.51942 | 0.51942 | 0.0 | 2.79 Output | 0.00030327 | 0.00030327 | 0.00030327 | 0.0 | 0.00 Modify | 0.022194 | 0.022194 | 0.022194 | 0.0 | 0.12 Other | | 1.034 | | | 5.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5708 ave 5708 max 5708 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35882 ave 35882 max 35882 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35882 Ave neighs/atom = 309.328 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 : 1499646 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1499646 -344.70219 -344.70219 -133.97104 299.68702 -136.9921 -564.60803 -344.70219 0 1499700 -344.70428 -344.70428 -32.077256 -59.963405 -8.3181269 -27.950235 -344.70428 0 1499800 -344.70436 -344.70436 -2.4204674 -4.7147711 0.40832974 -2.9549607 -344.70436 0 1499900 -344.70436 -344.70436 -0.55877716 1.0775264 -2.7722203 0.018362421 -344.70436 0 1500000 -344.70436 -344.70436 -0.093534768 -0.050852304 -0.13713845 -0.092613551 -344.70436 0 1500100 -344.70436 -344.70436 -0.040240389 -0.33085786 0.34007533 -0.12993864 -344.70436 0 1500200 -344.70436 -344.70436 -0.063494282 -0.13573826 -0.0013005375 -0.053444052 -344.70436 0 1500300 -344.70436 -344.70436 0.0051821332 0.024753437 -0.014231348 0.0050243109 -344.70436 0 1500400 -344.70436 -344.70436 0.0002365412 -0.0095332839 0.010265548 -2.2640672e-05 -344.70436 0 1500500 -344.70436 -344.70436 5.1275254e-06 1.7389292e-06 1.3806208e-05 -1.6256079e-07 -344.70436 0 1500576 -344.70436 -344.70436 9.1110966e-10 -1.5277332e-08 -2.7059916e-08 4.5070578e-08 -344.70436 0 Loop time of 20.7711 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 = -344.70219416 -344.704359678 -344.704359678 Force two-norm initial, final = 0.827505 8.76e-11 Force max component initial, final = 0.692778 5.53082e-11 Final line search alpha, max atom move = 1 5.53082e-11 Iterations, force evaluations = 930 1860 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.682 | 18.682 | 18.682 | 0.0 | 89.94 Neigh | 0.70481 | 0.70481 | 0.70481 | 0.0 | 3.39 Comm | 0.24839 | 0.24839 | 0.24839 | 0.0 | 1.20 Output | 0.00033689 | 0.00033689 | 0.00033689 | 0.0 | 0.00 Modify | 0.0020268 | 0.0020268 | 0.0020268 | 0.0 | 0.01 Other | | 1.134 | | | 5.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5716 ave 5716 max 5716 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35862 ave 35862 max 35862 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35862 Ave neighs/atom = 309.155 Neighbor list builds = 90 Dangerous builds = 53 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1500576 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1500576 -344.75691 -344.75691 -79.346813 225.24697 -112.23036 -351.05704 -344.75691 0 1500600 -344.75771 -344.75771 55.572443 75.711772 22.479137 68.526419 -344.75771 0 1500700 -344.75781 -344.75781 -1.5765879 -1.0757709 1.991129 -5.6451218 -344.75781 0 1500800 -344.75781 -344.75781 0.49740039 0.39897947 0.59939788 0.49382381 -344.75781 0 1500900 -344.75781 -344.75781 -0.16458116 -0.44831296 -0.78901403 0.74358351 -344.75781 0 1501000 -344.75781 -344.75781 -0.032478463 -0.022880775 -0.046188563 -0.028366051 -344.75781 0 1501100 -344.75781 -344.75781 -0.0015619874 -0.001836818 -0.0016846025 -0.0011645418 -344.75781 0 1501150 -344.75781 -344.75781 -8.1684947e-07 1.9056357e-06 -8.9424511e-07 -3.461939e-06 -344.75781 0 Loop time of 12.9509 on 1 procs for 574 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 = -344.756906562 -344.757813844 -344.757813844 Force two-norm initial, final = 0.546213 3.22731e-08 Force max component initial, final = 0.430684 7.28521e-09 Final line search alpha, max atom move = 1 7.28521e-09 Iterations, force evaluations = 574 1148 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.521 | 11.521 | 11.521 | 0.0 | 88.96 Neigh | 0.50593 | 0.50593 | 0.50593 | 0.0 | 3.91 Comm | 0.32086 | 0.32086 | 0.32086 | 0.0 | 2.48 Output | 0.00020885 | 0.00020885 | 0.00020885 | 0.0 | 0.00 Modify | 0.021604 | 0.021604 | 0.021604 | 0.0 | 0.17 Other | | 0.5816 | | | 4.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5716 ave 5716 max 5716 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35850 ave 35850 max 35850 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35850 Ave neighs/atom = 309.052 Neighbor list builds = 76 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 : 1501150 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1501150 -344.77314 -344.77314 -28.968598 112.80683 -88.856119 -110.85651 -344.77314 0 1501200 -344.77327 -344.77327 -1.153151 -2.3302796 1.6621715 -2.7913449 -344.77327 0 1501300 -344.77327 -344.77327 0.87706875 0.14159513 0.87477706 1.6148341 -344.77327 0 1501400 -344.77327 -344.77327 0.12298652 0.24961847 -0.28512819 0.40446927 -344.77327 0 1501500 -344.77327 -344.77327 -0.19695385 -0.18240374 -0.2014852 -0.20697261 -344.77327 0 1501600 -344.77327 -344.77327 -0.0031819567 -0.0085227674 0.015730199 -0.016753301 -344.77327 0 1501700 -344.77327 -344.77327 -7.6590032e-06 7.301558e-05 -3.9512843e-05 -5.6479747e-05 -344.77327 0 1501800 -344.77327 -344.77327 -2.5703363e-07 -2.7258849e-07 -2.3317929e-07 -2.6533313e-07 -344.77327 0 1501900 -344.77327 -344.77327 5.7961731e-08 -5.5588789e-08 6.4715263e-08 1.6475872e-07 -344.77327 0 1501999 -344.77327 -344.77327 -1.0040539e-08 1.5881552e-08 -2.0620372e-08 -2.5382797e-08 -344.77327 0 Loop time of 18.563 on 1 procs for 849 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 = -344.773143085 -344.773273698 -344.773273698 Force two-norm initial, final = 0.227742 4.86352e-11 Force max component initial, final = 0.138382 3.11381e-11 Final line search alpha, max atom move = 1 3.11381e-11 Iterations, force evaluations = 849 1698 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.149 | 17.149 | 17.149 | 0.0 | 92.38 Neigh | 0.34455 | 0.34455 | 0.34455 | 0.0 | 1.86 Comm | 0.2749 | 0.2749 | 0.2749 | 0.0 | 1.48 Output | 0.00030231 | 0.00030231 | 0.00030231 | 0.0 | 0.00 Modify | 0.0018368 | 0.0018368 | 0.0018368 | 0.0 | 0.01 Other | | 0.7925 | | | 4.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5716 ave 5716 max 5716 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35854 ave 35854 max 35854 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35854 Ave neighs/atom = 309.086 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 : 1501999 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1501999 -344.74706 -344.74706 49.386259 9.5545604 -52.505128 191.10935 -344.74706 0 1502000 -344.74707 -344.74707 -36.061753 -29.42621 -41.90237 -36.85668 -344.74707 0 1502100 -344.74731 -344.74731 -0.17618219 -1.6668882 0.040090341 1.0982513 -344.74731 0 1502200 -344.74731 -344.74731 -0.80386055 -1.1939693 -1.5573528 0.33974038 -344.74731 0 1502300 -344.74731 -344.74731 -0.58443377 -0.58560495 -0.56533312 -0.60236325 -344.74731 0 1502400 -344.74731 -344.74731 -0.076088803 -0.047514864 -0.23674184 0.055990293 -344.74731 0 1502500 -344.74731 -344.74731 -0.017664847 -0.014005649 -0.039133098 0.00014420602 -344.74731 0 1502600 -344.74731 -344.74731 -0.049531948 -0.081724065 -0.055918805 -0.010952973 -344.74731 0 1502700 -344.74731 -344.74731 -0.002887048 0.00030800538 -0.0029483303 -0.0060208191 -344.74731 0 1502778 -344.74731 -344.74731 -2.1145742e-05 0.00011144705 -1.2630497e-05 -0.00016225377 -344.74731 0 Loop time of 16.9281 on 1 procs for 779 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 = -344.74705827 -344.74730876 -344.74730876 Force two-norm initial, final = 0.253497 3.3841e-07 Force max component initial, final = 0.234429 1.99025e-07 Final line search alpha, max atom move = 1 1.99025e-07 Iterations, force evaluations = 779 1558 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.601 | 15.601 | 15.601 | 0.0 | 92.16 Neigh | 0.19945 | 0.19945 | 0.19945 | 0.0 | 1.18 Comm | 0.30975 | 0.30975 | 0.30975 | 0.0 | 1.83 Output | 0.00030375 | 0.00030375 | 0.00030375 | 0.0 | 0.00 Modify | 0.02208 | 0.02208 | 0.02208 | 0.0 | 0.13 Other | | 0.7954 | | | 4.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5716 ave 5716 max 5716 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35838 ave 35838 max 35838 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35838 Ave neighs/atom = 308.948 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 : 1502778 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1502778 -344.68063 -344.68063 108.98373 -119.76432 -10.468537 457.18404 -344.68063 0 1502800 -344.68183 -344.68183 -0.91072459 -8.6252674 12.038533 -6.1454397 -344.68183 0 1502900 -344.68197 -344.68197 0.59814838 -5.6925106 -5.095809 12.582765 -344.68197 0 1503000 -344.68198 -344.68198 0.1823659 0.21134638 -0.23743654 0.57318786 -344.68198 0 1503100 -344.68198 -344.68198 -0.52150936 -0.4556867 -0.25078457 -0.8580568 -344.68198 0 1503200 -344.68198 -344.68198 -0.10681194 -0.11288794 0.096635165 -0.30418304 -344.68198 0 1503300 -344.68198 -344.68198 -0.022584748 -0.038523799 -0.025967813 -0.0032626327 -344.68198 0 1503400 -344.68198 -344.68198 0.16136434 0.10593731 0.18369161 0.1944641 -344.68198 0 1503500 -344.68198 -344.68198 -0.063909421 -0.12373187 -0.036241477 -0.031754912 -344.68198 0 1503514 -344.68198 -344.68198 -0.021861326 -0.050442968 0.018809306 -0.033950316 -344.68198 0 Loop time of 16.5018 on 1 procs for 736 steps with 116 atoms 97.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -344.680632357 -344.681978004 -344.681978004 Force two-norm initial, final = 0.603357 7.85909e-05 Force max component initial, final = 0.560845 6.18947e-05 Final line search alpha, max atom move = 1 6.18947e-05 Iterations, force evaluations = 736 1472 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.723 | 14.723 | 14.723 | 0.0 | 89.22 Neigh | 0.70102 | 0.70102 | 0.70102 | 0.0 | 4.25 Comm | 0.30735 | 0.30735 | 0.30735 | 0.0 | 1.86 Output | 0.00027204 | 0.00027204 | 0.00027204 | 0.0 | 0.00 Modify | 0.042524 | 0.042524 | 0.042524 | 0.0 | 0.26 Other | | 0.7277 | | | 4.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5724 ave 5724 max 5724 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35854 ave 35854 max 35854 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35854 Ave neighs/atom = 309.086 Neighbor list builds = 100 Dangerous builds = 59 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1503514 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1503514 -344.58141 -344.58141 171.18653 -218.09351 22.834602 708.81849 -344.58141 0 1503600 -344.58443 -344.58443 -2.564643 32.442057 -27.274287 -12.861699 -344.58443 0 1503700 -344.58445 -344.58445 -1.076251 -0.50898353 -1.5632266 -1.1565429 -344.58445 0 1503800 -344.58445 -344.58445 -2.4940715 -2.4563863 -1.9019793 -3.1238489 -344.58445 0 1503900 -344.58445 -344.58445 -0.35818677 -0.22634359 -1.0120161 0.1637994 -344.58445 0 1504000 -344.58445 -344.58445 -0.39789431 -1.3060608 -0.14192839 0.25430624 -344.58445 0 1504100 -344.58445 -344.58445 -0.00056117666 0.0017526656 -0.0015984596 -0.001837736 -344.58445 0 1504200 -344.58445 -344.58445 0.000122961 8.2287394e-05 0.0002977074 -1.1111808e-05 -344.58445 0 1504300 -344.58445 -344.58445 -8.973114e-09 -1.3701981e-08 -6.2330191e-09 -6.9843418e-09 -344.58445 0 1504358 -344.58445 -344.58445 1.1918528e-09 6.8044063e-10 1.4361243e-09 1.4589934e-09 -344.58445 0 Loop time of 18.9106 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 = -344.58141241 -344.584447791 -344.584447791 Force two-norm initial, final = 0.944193 4.62947e-12 Force max component initial, final = 0.869634 1.78977e-12 Final line search alpha, max atom move = 1 1.78977e-12 Iterations, force evaluations = 844 1688 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.089 | 17.089 | 17.089 | 0.0 | 90.37 Neigh | 0.59848 | 0.59848 | 0.59848 | 0.0 | 3.16 Comm | 0.36947 | 0.36947 | 0.36947 | 0.0 | 1.95 Output | 0.00030279 | 0.00030279 | 0.00030279 | 0.0 | 0.00 Modify | 0.0023625 | 0.0023625 | 0.0023625 | 0.0 | 0.01 Other | | 0.8513 | | | 4.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5724 ave 5724 max 5724 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35866 ave 35866 max 35866 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35866 Ave neighs/atom = 309.19 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 : 1504358 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1504358 -344.46003 -344.46003 211.67346 -290.96469 42.592846 883.39221 -344.46003 0 1504400 -344.46433 -344.46433 0.52879339 80.302473 -29.553942 -49.162151 -344.46433 0 1504500 -344.4646 -344.4646 0.085473588 1.1023517 0.55809082 -1.4040217 -344.4646 0 1504600 -344.4646 -344.4646 -1.1229358 -0.78283728 -0.69640443 -1.8895657 -344.4646 0 1504700 -344.4646 -344.4646 0.98571075 -0.48694637 -1.1924717 4.6365503 -344.4646 0 1504800 -344.4646 -344.4646 0.067982198 0.144169 0.13538109 -0.075603496 -344.4646 0 1504900 -344.4646 -344.4646 0.12018902 0.15369403 0.17186501 0.035008033 -344.4646 0 1505000 -344.4646 -344.4646 0.2178497 0.35304779 0.28615299 0.014348332 -344.4646 0 1505100 -344.4646 -344.4646 -0.15604236 0.16696595 -0.20297903 -0.432114 -344.4646 0 1505200 -344.4646 -344.4646 -0.011029908 -0.017477864 -0.0067143213 -0.008897539 -344.4646 0 1505300 -344.4646 -344.4646 0.00015666371 0.00019675857 0.00015834338 0.00011488919 -344.4646 0 1505320 -344.4646 -344.4646 0.00010849914 -2.7748925e-05 0.00016125432 0.00019199202 -344.4646 0 Loop time of 21.2727 on 1 procs for 962 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 = -344.460028785 -344.46460467 -344.46460467 Force two-norm initial, final = 1.18392 3.93195e-07 Force max component initial, final = 1.08401 2.35558e-07 Final line search alpha, max atom move = 1 2.35558e-07 Iterations, force evaluations = 962 1924 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.216 | 19.216 | 19.216 | 0.0 | 90.33 Neigh | 0.46816 | 0.46816 | 0.46816 | 0.0 | 2.20 Comm | 0.36175 | 0.36175 | 0.36175 | 0.0 | 1.70 Output | 0.017728 | 0.017728 | 0.017728 | 0.0 | 0.08 Modify | 0.0021181 | 0.0021181 | 0.0021181 | 0.0 | 0.01 Other | | 1.207 | | | 5.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5732 ave 5732 max 5732 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35850 ave 35850 max 35850 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35850 Ave neighs/atom = 309.052 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 : 1505320 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1505320 -344.32773 -344.32773 229.9074 -344.76421 64.397733 970.08867 -344.32773 0 1505400 -344.33311 -344.33311 3.3789616 5.0817862 -7.5906292 12.645728 -344.33311 0 1505500 -344.33319 -344.33319 -0.28804486 -1.8751942 1.0379291 -0.02686949 -344.33319 0 1505600 -344.33319 -344.33319 -5.6317102 -6.4449763 -5.8162397 -4.6339147 -344.33319 0 1505700 -344.33319 -344.33319 -0.64994969 -0.61718033 -0.38993325 -0.94273549 -344.33319 0 1505800 -344.33319 -344.33319 -0.056828391 -0.040680584 -0.037118712 -0.092685876 -344.33319 0 1505900 -344.33319 -344.33319 -0.039567757 -0.0023025333 -0.022998941 -0.093401796 -344.33319 0 1506000 -344.33319 -344.33319 -0.053529131 -0.059629503 -0.069872538 -0.031085352 -344.33319 0 1506100 -344.33319 -344.33319 -0.029888837 -0.055485474 0.083154966 -0.117336 -344.33319 0 1506200 -344.33319 -344.33319 -0.0060107551 -0.018665435 -0.0086449369 0.0092781069 -344.33319 0 1506300 -344.33319 -344.33319 -0.0078796585 -0.037560664 0.022765258 -0.0088435697 -344.33319 0 1506400 -344.33319 -344.33319 0.00075319098 0.00076539249 0.00066014435 0.00083403611 -344.33319 0 1506500 -344.33319 -344.33319 4.6341521e-07 -3.6941567e-07 3.0188535e-06 -1.2591922e-06 -344.33319 0 1506600 -344.33319 -344.33319 3.4101734e-08 2.4073172e-08 8.2565433e-08 -4.3334035e-09 -344.33319 0 1506609 -344.33319 -344.33319 -2.1947515e-09 -2.6257781e-09 -2.4903373e-09 -1.468139e-09 -344.33319 0 Loop time of 28.3669 on 1 procs for 1289 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 = -344.32772532 -344.333193726 -344.333193726 Force two-norm initial, final = 1.31159 7.25448e-12 Force max component initial, final = 1.19067 3.22448e-12 Final line search alpha, max atom move = 1 3.22448e-12 Iterations, force evaluations = 1289 2578 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.964 | 25.964 | 25.964 | 0.0 | 91.53 Neigh | 0.54981 | 0.54981 | 0.54981 | 0.0 | 1.94 Comm | 0.52185 | 0.52185 | 0.52185 | 0.0 | 1.84 Output | 0.00046968 | 0.00046968 | 0.00046968 | 0.0 | 0.00 Modify | 0.0029776 | 0.0029776 | 0.0029776 | 0.0 | 0.01 Other | | 1.327 | | | 4.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5724 ave 5724 max 5724 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35850 ave 35850 max 35850 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35850 Ave neighs/atom = 309.052 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 : 1506609 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1506609 -344.1945 -344.1945 230.87038 -372.67994 69.27093 996.02014 -344.1945 0 1506700 -344.20006 -344.20006 66.195474 86.824428 35.348834 76.413161 -344.20006 0 1506800 -344.20012 -344.20012 -1.9713958 -2.3397596 -2.6649649 -0.90946287 -344.20012 0 1506900 -344.20012 -344.20012 -0.36714448 0.66869712 -0.29248794 -1.4776426 -344.20012 0 1507000 -344.20012 -344.20012 0.74569586 0.46346209 1.5598574 0.21376806 -344.20012 0 1507100 -344.20012 -344.20012 0.12679879 0.093718273 0.076619809 0.2100583 -344.20012 0 1507200 -344.20012 -344.20012 0.017978635 0.020590141 0.061786528 -0.028440765 -344.20012 0 1507300 -344.20012 -344.20012 -0.027722296 -0.010187465 -0.025853232 -0.047126192 -344.20012 0 1507400 -344.20012 -344.20012 -0.001612454 -0.00066410014 -0.0028480586 -0.0013252033 -344.20012 0 1507500 -344.20012 -344.20012 -9.6275065e-08 -9.7747199e-08 -5.4935597e-07 3.5827797e-07 -344.20012 0 1507600 -344.20012 -344.20012 -9.9554417e-09 -1.3916022e-08 -1.3720518e-08 -2.2297861e-09 -344.20012 0 1507625 -344.20012 -344.20012 -4.2869015e-09 -7.642487e-09 -5.0890774e-09 -1.2913998e-10 -344.20012 0 Loop time of 22.7615 on 1 procs for 1016 steps with 116 atoms 96.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -344.194500868 -344.200120859 -344.200120859 Force two-norm initial, final = 1.35391 1.38814e-11 Force max component initial, final = 1.22281 9.38749e-12 Final line search alpha, max atom move = 1 9.38749e-12 Iterations, force evaluations = 1016 2032 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.081 | 20.081 | 20.081 | 0.0 | 88.22 Neigh | 0.97706 | 0.97706 | 0.97706 | 0.0 | 4.29 Comm | 0.43739 | 0.43739 | 0.43739 | 0.0 | 1.92 Output | 0.021135 | 0.021135 | 0.021135 | 0.0 | 0.09 Modify | 0.0021398 | 0.0021398 | 0.0021398 | 0.0 | 0.01 Other | | 1.243 | | | 5.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5724 ave 5724 max 5724 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35807 ave 35807 max 35807 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35807 Ave neighs/atom = 308.681 Neighbor list builds = 123 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 : 1507625 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1507625 -344.06833 -344.06833 217.34505 -364.89126 71.127459 945.79895 -344.06833 0 1507700 -344.07331 -344.07331 -5.6589479 9.2970336 -18.901061 -7.3728163 -344.07331 0 1507800 -344.07339 -344.07339 1.5230438 0.25597612 1.9281115 2.3850438 -344.07339 0 1507900 -344.07339 -344.07339 0.54999938 0.97492513 1.5084753 -0.83340231 -344.07339 0 1508000 -344.07339 -344.07339 0.064428972 0.26619694 0.20264502 -0.27555504 -344.07339 0 1508100 -344.07339 -344.07339 0.16953741 -0.50732373 0.082609576 0.93332638 -344.07339 0 1508200 -344.07339 -344.07339 -0.016216414 -0.02011537 -0.020159463 -0.008374409 -344.07339 0 1508300 -344.07339 -344.07339 -0.0026865033 -0.0070822582 -0.005960194 0.0049829423 -344.07339 0 1508400 -344.07339 -344.07339 -5.7835071e-06 4.456832e-06 9.7814132e-06 -3.1588766e-05 -344.07339 0 1508500 -344.07339 -344.07339 -4.0278731e-08 -5.6544813e-08 6.1054795e-09 -7.039686e-08 -344.07339 0 1508501 -344.07339 -344.07339 1.307417e-08 2.6863181e-09 3.1248481e-08 5.2877124e-09 -344.07339 0 Loop time of 19.4257 on 1 procs for 876 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 = -344.068334992 -344.073391288 -344.073391288 Force two-norm initial, final = 1.29132 4.51578e-11 Force max component initial, final = 1.16146 3.838e-11 Final line search alpha, max atom move = 1 3.838e-11 Iterations, force evaluations = 876 1752 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.397 | 17.397 | 17.397 | 0.0 | 89.55 Neigh | 0.53207 | 0.53207 | 0.53207 | 0.0 | 2.74 Comm | 0.43724 | 0.43724 | 0.43724 | 0.0 | 2.25 Output | 0.00033331 | 0.00033331 | 0.00033331 | 0.0 | 0.00 Modify | 0.001853 | 0.001853 | 0.001853 | 0.0 | 0.01 Other | | 1.058 | | | 5.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5716 ave 5716 max 5716 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35779 ave 35779 max 35779 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35779 Ave neighs/atom = 308.44 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 : 1508501 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1508501 -343.95526 -343.95526 200.43744 -336.34081 68.657799 868.99534 -343.95526 0 1508600 -343.95934 -343.95934 -6.2118396 -25.26114 -10.703094 17.328715 -343.95934 0 1508700 -343.9594 -343.9594 1.5477847 3.5528868 0.331444 0.75902341 -343.9594 0 1508800 -343.9594 -343.9594 -0.047272456 0.76657832 0.29853001 -1.2069257 -343.9594 0 1508900 -343.9594 -343.9594 0.10275642 0.79970666 -0.97215923 0.48072183 -343.9594 0 1509000 -343.9594 -343.9594 -0.014306799 -0.0084247058 0.022273341 -0.056769032 -343.9594 0 1509032 -343.9594 -343.9594 -0.011078473 0.019219545 -0.00046470012 -0.051990264 -343.9594 0 Loop time of 12.4904 on 1 procs for 531 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 = -343.955258427 -343.959397434 -343.959397434 Force two-norm initial, final = 1.18604 6.82066e-05 Force max component initial, final = 1.06742 6.38555e-05 Final line search alpha, max atom move = 1 6.38555e-05 Iterations, force evaluations = 531 1062 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.79 | 10.79 | 10.79 | 0.0 | 86.38 Neigh | 0.81247 | 0.81247 | 0.81247 | 0.0 | 6.50 Comm | 0.21567 | 0.21567 | 0.21567 | 0.0 | 1.73 Output | 0.00020313 | 0.00020313 | 0.00020313 | 0.0 | 0.00 Modify | 0.038301 | 0.038301 | 0.038301 | 0.0 | 0.31 Other | | 0.6339 | | | 5.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5716 ave 5716 max 5716 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35779 ave 35779 max 35779 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35779 Ave neighs/atom = 308.44 Neighbor list builds = 127 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 : 1509032 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1509032 -343.8597 -343.8597 166.06095 -290.01998 58.723498 729.47932 -343.8597 0 1509100 -343.86262 -343.86262 2.2699759 -1.8025575 1.0487 7.5637851 -343.86262 0 1509200 -343.86267 -343.86267 -0.25752188 1.5954241 -1.0404479 -1.3275418 -343.86267 0 1509300 -343.86267 -343.86267 0.059181268 -0.049428393 -0.24941736 0.47638956 -343.86267 0 1509400 -343.86267 -343.86267 0.036630919 0.11093241 -0.033758564 0.032718909 -343.86267 0 1509500 -343.86267 -343.86267 0.053502944 0.044528956 0.071990743 0.043989132 -343.86267 0 1509600 -343.86267 -343.86267 0.00076557154 0.00061314397 0.00063928106 0.0010442896 -343.86267 0 1509676 -343.86267 -343.86267 0.00013900158 -2.3758709e-05 -4.3466214e-06 0.00044511008 -343.86267 0 Loop time of 14.3315 on 1 procs for 644 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 = -343.859696988 -343.862669037 -343.862669037 Force two-norm initial, final = 0.999763 9.51456e-07 Force max component initial, final = 0.896269 5.46841e-07 Final line search alpha, max atom move = 1 5.46841e-07 Iterations, force evaluations = 644 1288 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.801 | 12.801 | 12.801 | 0.0 | 89.32 Neigh | 0.46733 | 0.46733 | 0.46733 | 0.0 | 3.26 Comm | 0.20048 | 0.20048 | 0.20048 | 0.0 | 1.40 Output | 0.00022173 | 0.00022173 | 0.00022173 | 0.0 | 0.00 Modify | 0.021726 | 0.021726 | 0.021726 | 0.0 | 0.15 Other | | 0.8403 | | | 5.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5724 ave 5724 max 5724 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35766 ave 35766 max 35766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35766 Ave neighs/atom = 308.328 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 : 1509676 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1509676 -343.78456 -343.78456 133.91014 -234.80482 44.630565 591.90468 -343.78456 0 1509700 -343.78622 -343.78622 45.202599 34.651609 40.772964 60.183223 -343.78622 0 1509800 -343.78642 -343.78642 12.199443 5.135101 13.060706 18.402522 -343.78642 0 1509900 -343.78643 -343.78643 0.47867733 2.2429476 2.1268139 -2.9337295 -343.78643 0 1510000 -343.78644 -343.78644 0.79783535 0.7264704 0.73326881 0.93376683 -343.78644 0 1510100 -343.78644 -343.78644 0.090657054 0.18277006 -0.21074051 0.29994161 -343.78644 0 1510200 -343.78644 -343.78644 0.090945741 0.18770418 0.017612258 0.067520789 -343.78644 0 1510300 -343.78644 -343.78644 0.016316292 -0.11456948 0.020863817 0.14265454 -343.78644 0 1510400 -343.78644 -343.78644 0.018899885 0.033962573 0.21233533 -0.18959825 -343.78644 0 1510500 -343.78644 -343.78644 -0.01906487 0.0053330832 0.034408037 -0.09693573 -343.78644 0 1510600 -343.78644 -343.78644 0.0026888002 0.00057909516 0.0025687926 0.0049185128 -343.78644 0 1510700 -343.78644 -343.78644 -0.00013765882 -0.00039026158 -0.00015250475 0.00012978987 -343.78644 0 1510784 -343.78644 -343.78644 -5.0725803e-06 -6.5466724e-06 -3.7239034e-06 -4.9471652e-06 -343.78644 0 Loop time of 24.7607 on 1 procs for 1108 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 = -343.784564962 -343.786435678 -343.786435678 Force two-norm initial, final = 0.809519 1.62205e-08 Force max component initial, final = 0.727395 8.04756e-09 Final line search alpha, max atom move = 1 8.04756e-09 Iterations, force evaluations = 1108 2216 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.625 | 22.625 | 22.625 | 0.0 | 91.38 Neigh | 0.67565 | 0.67565 | 0.67565 | 0.0 | 2.73 Comm | 0.31142 | 0.31142 | 0.31142 | 0.0 | 1.26 Output | 0.00041342 | 0.00041342 | 0.00041342 | 0.0 | 0.00 Modify | 0.023043 | 0.023043 | 0.023043 | 0.0 | 0.09 Other | | 1.125 | | | 4.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5724 ave 5724 max 5724 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35754 ave 35754 max 35754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35754 Ave neighs/atom = 308.224 Neighbor list builds = 104 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 : 1510784 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1510784 -343.73164 -343.73164 91.782223 -168.57751 28.859401 415.06478 -343.73164 0 1510800 -343.73244 -343.73244 42.810966 45.878778 72.289282 10.264837 -343.73244 0 1510900 -343.73258 -343.73258 -2.3032804 -0.87760406 -3.5222592 -2.5099779 -343.73258 0 1511000 -343.73258 -343.73258 0.2374552 0.21581055 -0.37596689 0.87252195 -343.73258 0 1511100 -343.73258 -343.73258 -0.36552249 0.44849404 -0.39921879 -1.1458427 -343.73258 0 1511200 -343.73258 -343.73258 -0.053376882 -0.07632783 -0.31507547 0.23127266 -343.73258 0 1511300 -343.73258 -343.73258 -0.18871202 -0.091379889 -0.13266582 -0.34209036 -343.73258 0 1511400 -343.73258 -343.73258 0.010971023 0.042343203 0.038014179 -0.047444313 -343.73258 0 1511500 -343.73258 -343.73258 0.091992168 0.062394767 0.19950069 0.014081048 -343.73258 0 1511600 -343.73258 -343.73258 -0.0095976042 -0.017224928 -0.015593709 0.0040258245 -343.73258 0 1511700 -343.73258 -343.73258 -0.0062325253 -0.011257403 -0.010035598 0.0025954255 -343.73258 0 1511800 -343.73258 -343.73258 -0.0025374239 -0.0025718004 -0.0048209465 -0.00021952471 -343.73258 0 1511894 -343.73258 -343.73258 -2.0933637e-06 -0.00021907104 0.00022710677 -1.4315819e-05 -343.73258 0 Loop time of 24.6154 on 1 procs for 1110 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 = -343.731638143 -343.732581068 -343.732581068 Force two-norm initial, final = 0.5694 3.8932e-07 Force max component initial, final = 0.510162 2.79163e-07 Final line search alpha, max atom move = 1 2.79163e-07 Iterations, force evaluations = 1110 2219 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.161 | 22.161 | 22.161 | 0.0 | 90.03 Neigh | 0.49055 | 0.49055 | 0.49055 | 0.0 | 1.99 Comm | 0.51125 | 0.51125 | 0.51125 | 0.0 | 2.08 Output | 0.00044107 | 0.00044107 | 0.00044107 | 0.0 | 0.00 Modify | 0.023051 | 0.023051 | 0.023051 | 0.0 | 0.09 Other | | 1.429 | | | 5.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5724 ave 5724 max 5724 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35762 ave 35762 max 35762 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35762 Ave neighs/atom = 308.293 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 : 1511894 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1511894 -343.70204 -343.70204 47.389828 -89.385752 8.68157 222.87367 -343.70204 0 1511900 -343.70224 -343.70224 18.687332 30.783417 6.3026862 18.975894 -343.70224 0 1512000 -343.70233 -343.70233 -0.52574323 -0.59232887 -0.6882753 -0.29662551 -343.70233 0 1512100 -343.70233 -343.70233 -0.87842804 -0.96857766 -0.82773232 -0.83897415 -343.70233 0 1512200 -343.70233 -343.70233 0.92713743 0.89991066 0.78495532 1.0965463 -343.70233 0 1512300 -343.70233 -343.70233 -0.0708981 -0.043999157 -0.094238315 -0.074456827 -343.70233 0 1512400 -343.70233 -343.70233 0.062510731 0.058006792 0.065082294 0.064443106 -343.70233 0 1512421 -343.70233 -343.70233 0.021948116 0.023442992 0.023947378 0.018453979 -343.70233 0 Loop time of 11.6275 on 1 procs for 527 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 = -343.702036187 -343.702334309 -343.702334309 Force two-norm initial, final = 0.305926 5.67635e-05 Force max component initial, final = 0.273971 2.94389e-05 Final line search alpha, max atom move = 1 2.94389e-05 Iterations, force evaluations = 527 1054 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.543 | 10.543 | 10.543 | 0.0 | 90.67 Neigh | 0.21653 | 0.21653 | 0.21653 | 0.0 | 1.86 Comm | 0.31379 | 0.31379 | 0.31379 | 0.0 | 2.70 Output | 0.00022936 | 0.00022936 | 0.00022936 | 0.0 | 0.00 Modify | 0.0011868 | 0.0011868 | 0.0011868 | 0.0 | 0.01 Other | | 0.5527 | | | 4.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5724 ave 5724 max 5724 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35790 ave 35790 max 35790 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35790 Ave neighs/atom = 308.534 Neighbor list builds = 38 Dangerous builds = 20 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1512421 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1512421 -343.69628 -343.69628 10.76947 -14.479783 4.6677172 42.120477 -343.69628 0 1512500 -343.6963 -343.6963 1.7341763 4.8380316 1.061809 -0.69731168 -343.6963 0 1512600 -343.69631 -343.69631 0.11816223 1.0854636 -0.57883961 -0.15213733 -343.69631 0 1512700 -343.69631 -343.69631 -0.1851982 0.47154485 -0.3928904 -0.63424906 -343.69631 0 1512800 -343.69631 -343.69631 -0.035280351 -0.071157714 -0.058185396 0.023502057 -343.69631 0 1512900 -343.69631 -343.69631 -0.0052997523 -0.00056377924 0.00070424373 -0.016039722 -343.69631 0 1512994 -343.69631 -343.69631 0.0022103442 0.0022196654 0.0017423049 0.0026690624 -343.69631 0 Loop time of 12.5422 on 1 procs for 573 steps with 116 atoms 96.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.696278119 -343.696305626 -343.696305626 Force two-norm initial, final = 0.0600304 5.74536e-06 Force max component initial, final = 0.0517803 3.28118e-06 Final line search alpha, max atom move = 1 3.28118e-06 Iterations, force evaluations = 573 1146 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.419 | 11.419 | 11.419 | 0.0 | 91.04 Neigh | 0.11238 | 0.11238 | 0.11238 | 0.0 | 0.90 Comm | 0.35513 | 0.35513 | 0.35513 | 0.0 | 2.83 Output | 0.00018716 | 0.00018716 | 0.00018716 | 0.0 | 0.00 Modify | 0.022691 | 0.022691 | 0.022691 | 0.0 | 0.18 Other | | 0.6329 | | | 5.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5716 ave 5716 max 5716 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35770 ave 35770 max 35770 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35770 Ave neighs/atom = 308.362 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 : 1512994 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1512994 -343.71452 -343.71452 -36.382334 48.121829 -8.1380245 -149.13081 -343.71452 0 1513000 -343.7146 -343.7146 -9.2317029 -16.600273 -16.4533 5.3584649 -343.7146 0 1513100 -343.71464 -343.71464 -0.43946009 3.6061005 -4.0037476 -0.92073311 -343.71464 0 1513200 -343.71464 -343.71464 -0.31548584 0.055171619 -0.78902996 -0.21259918 -343.71464 0 1513300 -343.71464 -343.71464 0.27551055 0.91756205 -0.40674355 0.31571314 -343.71464 0 1513400 -343.71464 -343.71464 -0.13331289 -0.40308624 0.4038393 -0.40069172 -343.71464 0 1513500 -343.71464 -343.71464 0.019726659 0.01553146 0.011203501 0.032445017 -343.71464 0 1513600 -343.71464 -343.71464 0.0038644718 -0.0040513395 0.00048641102 0.015158344 -343.71464 0 1513700 -343.71464 -343.71464 -7.8404908e-06 -1.325992e-05 -1.0192589e-05 -6.8964092e-08 -343.71464 0 1513738 -343.71464 -343.71464 -4.4033152e-07 -4.0897851e-06 -3.1556943e-06 5.9244848e-06 -343.71464 0 Loop time of 16.4726 on 1 procs for 744 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 = -343.714517111 -343.71463828 -343.71463828 Force two-norm initial, final = 0.199178 3.49871e-08 Force max component initial, final = 0.183335 8.76494e-09 Final line search alpha, max atom move = 1 8.76494e-09 Iterations, force evaluations = 744 1488 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.332 | 15.332 | 15.332 | 0.0 | 93.08 Neigh | 0.14634 | 0.14634 | 0.14634 | 0.0 | 0.89 Comm | 0.25033 | 0.25033 | 0.25033 | 0.0 | 1.52 Output | 0.00029206 | 0.00029206 | 0.00029206 | 0.0 | 0.00 Modify | 0.0015514 | 0.0015514 | 0.0015514 | 0.0 | 0.01 Other | | 0.7422 | | | 4.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5716 ave 5716 max 5716 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35766 ave 35766 max 35766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35766 Ave neighs/atom = 308.328 Neighbor list builds = 38 Dangerous builds = 20 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1513738 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1513738 -343.75651 -343.75651 -69.661144 131.38835 -22.803854 -317.56793 -343.75651 0 1513800 -343.75707 -343.75707 -1.7771246 -5.5529885 2.0432432 -1.8216286 -343.75707 0 1513900 -343.75708 -343.75708 -0.13723247 -1.1906434 0.6129882 0.16595774 -343.75708 0 1514000 -343.75708 -343.75708 -0.60124415 -1.0111134 -0.50450765 -0.28811138 -343.75708 0 1514100 -343.75708 -343.75708 -0.043482309 -0.27444047 -0.1341231 0.27811664 -343.75708 0 1514200 -343.75708 -343.75708 0.39661353 0.55945511 0.3535359 0.27684959 -343.75708 0 1514300 -343.75708 -343.75708 0.0029614321 0.088662999 0.1507741 -0.2305528 -343.75708 0 1514400 -343.75708 -343.75708 -0.01158628 -0.068999604 -0.067000856 0.10124162 -343.75708 0 1514500 -343.75708 -343.75708 -0.0063202048 -0.0069798959 -0.028148074 0.016167355 -343.75708 0 1514600 -343.75708 -343.75708 -0.015465105 -0.018881824 -0.023327843 -0.0041856494 -343.75708 0 1514700 -343.75708 -343.75708 0.0053824351 0.013852811 0.010803406 -0.0085089115 -343.75708 0 1514800 -343.75708 -343.75708 0.005149258 0.0055051763 0.0054577724 0.0044848254 -343.75708 0 1514878 -343.75708 -343.75708 -1.0695363e-08 -1.0626226e-07 8.5870979e-08 -1.1694807e-08 -343.75708 0 Loop time of 24.9064 on 1 procs for 1140 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 = -343.756509007 -343.757081992 -343.757081992 Force two-norm initial, final = 0.436895 5.42641e-10 Force max component initial, final = 0.390386 1.30607e-10 Final line search alpha, max atom move = 1 1.30607e-10 Iterations, force evaluations = 1140 2280 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.117 | 23.117 | 23.117 | 0.0 | 92.82 Neigh | 0.31734 | 0.31734 | 0.31734 | 0.0 | 1.27 Comm | 0.3967 | 0.3967 | 0.3967 | 0.0 | 1.59 Output | 0.00042486 | 0.00042486 | 0.00042486 | 0.0 | 0.00 Modify | 0.023102 | 0.023102 | 0.023102 | 0.0 | 0.09 Other | | 1.052 | | | 4.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5708 ave 5708 max 5708 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35742 ave 35742 max 35742 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35742 Ave neighs/atom = 308.121 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 : 1514878 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1514878 -343.82121 -343.82121 -114.91955 187.68943 -42.455012 -489.99308 -343.82121 0 1514900 -343.82236 -343.82236 3.214164 43.624664 -51.960359 17.978188 -343.82236 0 1515000 -343.82255 -343.82255 3.8247969 -8.9932942 7.8194589 12.648226 -343.82255 0 1515100 -343.82256 -343.82256 0.84589009 -0.86682427 -0.56671394 3.9712085 -343.82256 0 1515200 -343.82256 -343.82256 -0.29988396 -0.32279573 -0.28500793 -0.29184822 -343.82256 0 1515300 -343.82256 -343.82256 0.0029281887 0.0069846843 0.014819326 -0.013019444 -343.82256 0 1515400 -343.82256 -343.82256 0.00033929437 -0.0028063151 0.00041283436 0.0034113639 -343.82256 0 1515500 -343.82256 -343.82256 -0.004653459 -0.0038277633 0.00037298419 -0.010505598 -343.82256 0 1515600 -343.82256 -343.82256 2.5857566e-05 -0.00086627119 0.00094179106 2.0528316e-06 -343.82256 0 1515700 -343.82256 -343.82256 5.072152e-07 1.0817621e-06 3.9369124e-07 4.6192219e-08 -343.82256 0 1515759 -343.82256 -343.82256 2.4642792e-08 9.6683168e-09 3.6495663e-08 2.7764397e-08 -343.82256 0 Loop time of 19.4619 on 1 procs for 881 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 = -343.821212553 -343.822559364 -343.822559364 Force two-norm initial, final = 0.667645 5.80604e-11 Force max component initial, final = 0.602294 4.48556e-11 Final line search alpha, max atom move = 1 4.48556e-11 Iterations, force evaluations = 881 1762 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.623 | 17.623 | 17.623 | 0.0 | 90.55 Neigh | 0.6577 | 0.6577 | 0.6577 | 0.0 | 3.38 Comm | 0.31593 | 0.31593 | 0.31593 | 0.0 | 1.62 Output | 0.020736 | 0.020736 | 0.020736 | 0.0 | 0.11 Modify | 0.01821 | 0.01821 | 0.01821 | 0.0 | 0.09 Other | | 0.8262 | | | 4.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5716 ave 5716 max 5716 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35739 ave 35739 max 35739 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35739 Ave neighs/atom = 308.095 Neighbor list builds = 74 Dangerous builds = 40 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1515759 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1515759 -343.90709 -343.90709 -143.54178 252.9082 -50.210107 -633.32344 -343.90709 0 1515800 -343.90925 -343.90925 -54.567639 -35.721565 -56.862027 -71.119326 -343.90925 0 1515900 -343.9094 -343.9094 7.1418653 10.106918 6.9143574 4.4043204 -343.9094 0 1516000 -343.9094 -343.9094 -3.5353504 -1.204514 -3.6417627 -5.7597746 -343.9094 0 1516100 -343.90941 -343.90941 -1.04816 0.60928122 -0.85043703 -2.9033243 -343.90941 0 1516200 -343.90941 -343.90941 -1.0217525 -1.1661228 -0.51782278 -1.381312 -343.90941 0 1516300 -343.90941 -343.90941 -0.0059458022 -0.0081982458 -0.052741763 0.043102602 -343.90941 0 1516400 -343.90941 -343.90941 -0.0043875316 -0.0046077014 0.02726063 -0.035815523 -343.90941 0 1516500 -343.90941 -343.90941 -0.00024119849 -3.5311728e-05 -0.0003997976 -0.00028848614 -343.90941 0 1516600 -343.90941 -343.90941 1.4131068e-08 7.3768302e-09 1.539352e-08 1.9622854e-08 -343.90941 0 1516700 -343.90941 -343.90941 -5.6564951e-10 -2.3819672e-09 -2.682149e-09 3.3671676e-09 -343.90941 0 1516721 -343.90941 -343.90941 1.6624939e-09 1.1790832e-08 9.1316745e-09 -1.5935025e-08 -343.90941 0 Loop time of 22.045 on 1 procs for 962 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 = -343.907092562 -343.90940748 -343.90940748 Force two-norm initial, final = 0.867588 3.10554e-11 Force max component initial, final = 0.778356 1.95855e-11 Final line search alpha, max atom move = 1 1.95855e-11 Iterations, force evaluations = 962 1924 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.259 | 19.259 | 19.259 | 0.0 | 87.36 Neigh | 1.2277 | 1.2277 | 1.2277 | 0.0 | 5.57 Comm | 0.37983 | 0.37983 | 0.37983 | 0.0 | 1.72 Output | 0.00075865 | 0.00075865 | 0.00075865 | 0.0 | 0.00 Modify | 0.018433 | 0.018433 | 0.018433 | 0.0 | 0.08 Other | | 1.16 | | | 5.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5716 ave 5716 max 5716 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35751 ave 35751 max 35751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35751 Ave neighs/atom = 308.198 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 : 1516721 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1516721 -344.01171 -344.01171 -171.27173 305.07155 -58.362057 -760.5247 -344.01171 0 1516800 -344.015 -344.015 8.7140496 -8.8999806 29.730896 5.3112333 -344.015 0 1516900 -344.01511 -344.01511 -0.50418925 -0.61892542 0.45036612 -1.3440085 -344.01511 0 1517000 -344.01511 -344.01511 -1.5800202 -1.7953548 -2.6897907 -0.25491521 -344.01511 0 1517100 -344.01512 -344.01512 0.020025784 -0.0083430018 -0.0097825362 0.07820289 -344.01512 0 1517200 -344.01512 -344.01512 0.015728463 0.023107628 0.017710347 0.0063674132 -344.01512 0 1517214 -344.01512 -344.01512 0.0095514936 0.022980833 0.0079539072 -0.002280259 -344.01512 0 Loop time of 11.4685 on 1 procs for 493 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 = -344.011713717 -344.015115236 -344.015115236 Force two-norm initial, final = 1.04237 3.5702e-05 Force max component initial, final = 0.93451 2.82268e-05 Final line search alpha, max atom move = 1 2.82268e-05 Iterations, force evaluations = 493 986 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.089 | 10.089 | 10.089 | 0.0 | 87.97 Neigh | 0.62531 | 0.62531 | 0.62531 | 0.0 | 5.45 Comm | 0.23589 | 0.23589 | 0.23589 | 0.0 | 2.06 Output | 0.00018096 | 0.00018096 | 0.00018096 | 0.0 | 0.00 Modify | 0.02139 | 0.02139 | 0.02139 | 0.0 | 0.19 Other | | 0.4967 | | | 4.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5716 ave 5716 max 5716 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35755 ave 35755 max 35755 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35755 Ave neighs/atom = 308.233 Neighbor list builds = 97 Dangerous builds = 61 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1517214 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1517214 -344.13159 -344.13159 -202.92269 324.49074 -67.897227 -865.36159 -344.13159 0 1517300 -344.136 -344.136 -5.1896584 -14.403119 4.2762468 -5.4421034 -344.136 0 1517400 -344.13605 -344.13605 -0.59831049 1.5249982 -0.66813788 -2.6517918 -344.13605 0 1517500 -344.13605 -344.13605 0.1225815 0.38963221 -1.7921838 1.7702961 -344.13605 0 1517600 -344.13605 -344.13605 -0.033358528 0.19611586 0.87817051 -1.1743619 -344.13605 0 1517700 -344.13605 -344.13605 -0.28513822 -0.097239895 -0.13727863 -0.62089614 -344.13605 0 1517800 -344.13605 -344.13605 0.010702684 -0.076196336 -0.092397578 0.20070197 -344.13605 0 1517900 -344.13605 -344.13605 -0.0021839012 0.0070224793 0.032357991 -0.045932174 -344.13605 0 1518000 -344.13605 -344.13605 -0.00011163245 0.00063850514 0.00059219252 -0.001565595 -344.13605 0 1518100 -344.13605 -344.13605 -2.6295593e-06 -2.7449584e-06 -3.3261607e-06 -1.8175589e-06 -344.13605 0 1518200 -344.13605 -344.13605 9.4135138e-09 -1.5689817e-08 3.3218209e-08 1.0712149e-08 -344.13605 0 1518210 -344.13605 -344.13605 1.1752014e-07 1.6883993e-07 7.2723416e-08 1.1099707e-07 -344.13605 0 Loop time of 22.2411 on 1 procs for 996 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 = -344.131593885 -344.136049274 -344.136049274 Force two-norm initial, final = 1.17617 2.65561e-10 Force max component initial, final = 1.06309 2.07323e-10 Final line search alpha, max atom move = 1 2.07323e-10 Iterations, force evaluations = 996 1992 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.1 | 20.1 | 20.1 | 0.0 | 90.37 Neigh | 0.45884 | 0.45884 | 0.45884 | 0.0 | 2.06 Comm | 0.40325 | 0.40325 | 0.40325 | 0.0 | 1.81 Output | 0.00036812 | 0.00036812 | 0.00036812 | 0.0 | 0.00 Modify | 0.022752 | 0.022752 | 0.022752 | 0.0 | 0.10 Other | | 1.256 | | | 5.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5716 ave 5716 max 5716 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35786 ave 35786 max 35786 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35786 Ave neighs/atom = 308.5 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 : 1518210 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1518210 -344.26157 -344.26157 -218.64509 335.40163 -69.256693 -922.08019 -344.26157 0 1518300 -344.26663 -344.26663 -47.303798 -60.234649 -35.459615 -46.217129 -344.26663 0 1518400 -344.26674 -344.26674 0.6834256 -0.13879874 5.6885328 -3.4994573 -344.26674 0 1518500 -344.26675 -344.26675 -1.6216836 -0.47441514 -2.4649737 -1.9256619 -344.26675 0 1518600 -344.26675 -344.26675 0.99683095 0.45464079 0.94985724 1.5859948 -344.26675 0 1518700 -344.26675 -344.26675 -0.35782737 -0.3049175 -0.039578646 -0.72898596 -344.26675 0 1518800 -344.26675 -344.26675 -0.037255283 -0.036590983 -0.23770547 0.1625306 -344.26675 0 1518900 -344.26675 -344.26675 0.01032351 -0.0074055503 -0.099512377 0.13788846 -344.26675 0 1519000 -344.26675 -344.26675 -0.0041504174 0.015185229 0.028436954 -0.056073435 -344.26675 0 1519100 -344.26675 -344.26675 -0.0032923147 -0.025271691 0.010876608 0.0045181393 -344.26675 0 1519200 -344.26675 -344.26675 -0.00027864314 -0.0009596695 0.0029746353 -0.0028508953 -344.26675 0 1519300 -344.26675 -344.26675 -1.8736941e-06 -3.9355454e-06 1.1123223e-06 -2.797859e-06 -344.26675 0 1519400 -344.26675 -344.26675 3.431712e-09 -4.6402255e-08 2.9993376e-08 2.6704014e-08 -344.26675 0 1519438 -344.26675 -344.26675 2.7319157e-09 3.072603e-09 -4.5356364e-10 5.5767077e-09 -344.26675 0 Loop time of 27.4662 on 1 procs for 1228 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 = -344.261571636 -344.266747159 -344.266747159 Force two-norm initial, final = 1.2491 1.4093e-11 Force max component initial, final = 1.13248 6.85007e-12 Final line search alpha, max atom move = 1 6.85007e-12 Iterations, force evaluations = 1228 2456 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.591 | 24.591 | 24.591 | 0.0 | 89.53 Neigh | 0.95558 | 0.95558 | 0.95558 | 0.0 | 3.48 Comm | 0.46257 | 0.46257 | 0.46257 | 0.0 | 1.68 Output | 0.00046372 | 0.00046372 | 0.00046372 | 0.0 | 0.00 Modify | 0.0027585 | 0.0027585 | 0.0027585 | 0.0 | 0.01 Other | | 1.454 | | | 5.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5716 ave 5716 max 5716 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35810 ave 35810 max 35810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35810 Ave neighs/atom = 308.707 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 : 1519438 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1519438 -344.39475 -344.39475 -212.29748 343.47814 -61.807783 -918.56281 -344.39475 0 1519500 -344.39987 -344.39987 5.7629217 -14.760597 -39.442045 71.491407 -344.39987 0 1519600 -344.40008 -344.40008 1.4115862 -2.1746708 -0.15947108 6.5689005 -344.40008 0 1519700 -344.40009 -344.40009 -0.30817936 -1.419304 -0.63426337 1.1290293 -344.40009 0 1519800 -344.40009 -344.40009 2.8834172 2.4445624 2.0173521 4.1883371 -344.40009 0 1519900 -344.40009 -344.40009 -0.14632376 -0.28386572 -0.44852285 0.29341728 -344.40009 0 1520000 -344.40009 -344.40009 -0.026270055 -0.035808201 -0.023819858 -0.019182105 -344.40009 0 1520100 -344.40009 -344.40009 -0.0086508598 -0.0017730419 0.0049927443 -0.029172282 -344.40009 0 1520200 -344.40009 -344.40009 -0.00020015445 -0.00062485367 0.00016533717 -0.00014094683 -344.40009 0 1520293 -344.40009 -344.40009 -1.6099613e-07 1.5510379e-07 5.0512923e-08 -6.8860512e-07 -344.40009 0 Loop time of 19.4977 on 1 procs for 855 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 = -344.394754135 -344.400089067 -344.400089067 Force two-norm initial, final = 1.24869 8.71251e-10 Force max component initial, final = 1.12785 8.45627e-10 Final line search alpha, max atom move = 1 8.45627e-10 Iterations, force evaluations = 855 1710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.904 | 16.904 | 16.904 | 0.0 | 86.70 Neigh | 0.91519 | 0.91519 | 0.91519 | 0.0 | 4.69 Comm | 0.4376 | 0.4376 | 0.4376 | 0.0 | 2.24 Output | 0.020688 | 0.020688 | 0.020688 | 0.0 | 0.11 Modify | 0.0018959 | 0.0018959 | 0.0018959 | 0.0 | 0.01 Other | | 1.218 | | | 6.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5716 ave 5716 max 5716 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35822 ave 35822 max 35822 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35822 Ave neighs/atom = 308.81 Neighbor list builds = 148 Dangerous builds = 92 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1520293 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1520293 -344.52217 -344.52217 -206.81273 301.43664 -52.607017 -869.26782 -344.52217 0 1520300 -344.5254 -344.5254 11.829037 -35.812712 29.439154 41.860668 -344.5254 0 1520400 -344.52696 -344.52696 -2.7041025 -4.4387502 -6.9314989 3.2579417 -344.52696 0 1520500 -344.52701 -344.52701 1.3593381 -0.050893308 -0.062457157 4.1913648 -344.52701 0 1520600 -344.52701 -344.52701 0.25167897 0.1329704 0.35696059 0.26510593 -344.52701 0 1520700 -344.52701 -344.52701 -0.29795959 0.14593532 -0.17981255 -0.86000154 -344.52701 0 1520759 -344.52701 -344.52701 -0.046377221 -0.0094478142 -0.097856202 -0.031827646 -344.52701 0 Loop time of 10.8774 on 1 procs for 466 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 = -344.522172729 -344.527006997 -344.527006997 Force two-norm initial, final = 1.17187 0.000129944 Force max component initial, final = 1.06705 0.000120103 Final line search alpha, max atom move = 1 0.000120103 Iterations, force evaluations = 466 932 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.2732 | 9.2732 | 9.2732 | 0.0 | 85.25 Neigh | 0.70496 | 0.70496 | 0.70496 | 0.0 | 6.48 Comm | 0.23353 | 0.23353 | 0.23353 | 0.0 | 2.15 Output | 0.00019598 | 0.00019598 | 0.00019598 | 0.0 | 0.00 Modify | 0.0010092 | 0.0010092 | 0.0010092 | 0.0 | 0.01 Other | | 0.6645 | | | 6.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5716 ave 5716 max 5716 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35842 ave 35842 max 35842 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35842 Ave neighs/atom = 308.983 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 : 1520759 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1520759 -344.63327 -344.63327 -172.31915 249.99695 -24.099211 -742.8552 -344.63327 0 1520800 -344.63672 -344.63672 -24.04791 54.676247 -31.630455 -95.189522 -344.63672 0 1520900 -344.63691 -344.63691 -10.40208 -9.9313907 -15.883903 -5.390947 -344.63691 0 1521000 -344.63692 -344.63692 -4.8299128 -6.1744507 -4.3115249 -4.0037628 -344.63692 0 1521100 -344.63692 -344.63692 0.63078624 1.1699514 2.0235755 -1.3011682 -344.63692 0 1521200 -344.63692 -344.63692 0.34974767 0.8634404 0.40060682 -0.21480422 -344.63692 0 1521300 -344.63692 -344.63692 0.026476071 0.060476375 0.033310206 -0.014358369 -344.63692 0 1521400 -344.63692 -344.63692 -0.016054938 -0.0093117602 0.0079056038 -0.046758657 -344.63692 0 1521500 -344.63692 -344.63692 0.015879667 0.011111512 0.013111457 0.023416033 -344.63692 0 1521600 -344.63692 -344.63692 -7.7445499e-07 2.0582983e-05 3.0523114e-05 -5.3429462e-05 -344.63692 0 1521700 -344.63692 -344.63692 9.7052769e-10 -5.3230608e-09 -8.8122819e-10 9.1158721e-09 -344.63692 0 1521773 -344.63692 -344.63692 -1.9197431e-09 -7.0690328e-09 1.4435879e-09 -1.3378436e-10 -344.63692 0 Loop time of 22.799 on 1 procs for 1014 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 = -344.633268378 -344.636919751 -344.636919751 Force two-norm initial, final = 0.99818 1.14725e-11 Force max component initial, final = 0.91165 8.67161e-12 Final line search alpha, max atom move = 1 8.67161e-12 Iterations, force evaluations = 1014 2028 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.469 | 20.469 | 20.469 | 0.0 | 89.78 Neigh | 0.68253 | 0.68253 | 0.68253 | 0.0 | 2.99 Comm | 0.32461 | 0.32461 | 0.32461 | 0.0 | 1.42 Output | 0.00037599 | 0.00037599 | 0.00037599 | 0.0 | 0.00 Modify | 0.022668 | 0.022668 | 0.022668 | 0.0 | 0.10 Other | | 1.3 | | | 5.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5716 ave 5716 max 5716 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35846 ave 35846 max 35846 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35846 Ave neighs/atom = 309.017 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 : 1521773 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1521773 -344.71729 -344.71729 -126.3542 160.80069 5.0715561 -544.93484 -344.71729 0 1521800 -344.71909 -344.71909 -65.974486 -10.119029 -180.22459 -7.5798438 -344.71909 0 1521900 -344.71931 -344.71931 -0.50249333 -0.71092376 -2.8084611 2.0119049 -344.71931 0 1522000 -344.71932 -344.71932 0.06509112 0.37094364 -1.0327692 0.85709894 -344.71932 0 1522100 -344.71932 -344.71932 -0.076301781 -0.053126202 -0.10132501 -0.074454129 -344.71932 0 1522200 -344.71932 -344.71932 -0.064721026 -0.16565074 -0.039995138 0.0114828 -344.71932 0 1522300 -344.71932 -344.71932 0.0090820018 0.0086147596 0.0076399071 0.010991339 -344.71932 0 1522337 -344.71932 -344.71932 -0.00011486445 -0.0014458379 -0.00026107236 0.0013623169 -344.71932 0 Loop time of 12.8416 on 1 procs for 564 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 = -344.717286181 -344.719318718 -344.719318718 Force two-norm initial, final = 0.725247 2.53627e-06 Force max component initial, final = 0.668621 1.77348e-06 Final line search alpha, max atom move = 1 1.77348e-06 Iterations, force evaluations = 564 1128 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.361 | 11.361 | 11.361 | 0.0 | 88.47 Neigh | 0.70349 | 0.70349 | 0.70349 | 0.0 | 5.48 Comm | 0.11899 | 0.11899 | 0.11899 | 0.0 | 0.93 Output | 0.00023484 | 0.00023484 | 0.00023484 | 0.0 | 0.00 Modify | 0.0014868 | 0.0014868 | 0.0014868 | 0.0 | 0.01 Other | | 0.6559 | | | 5.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5716 ave 5716 max 5716 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35842 ave 35842 max 35842 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35842 Ave neighs/atom = 308.983 Neighbor list builds = 88 Dangerous builds = 52 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1522337 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1522337 -344.76478 -344.76478 -75.144723 48.802345 38.035676 -312.27219 -344.76478 0 1522400 -344.76544 -344.76544 4.6683916 13.646948 15.105293 -14.747066 -344.76544 0 1522500 -344.76546 -344.76546 0.10297285 1.6080146 1.3027887 -2.6018847 -344.76546 0 1522600 -344.76546 -344.76546 2.3867275 2.0979406 1.8463601 3.2158819 -344.76546 0 1522700 -344.76546 -344.76546 0.054382617 0.60345417 0.22336899 -0.66367531 -344.76546 0 1522800 -344.76546 -344.76546 -0.025216062 -0.028690499 -0.06987638 0.022918693 -344.76546 0 1522900 -344.76546 -344.76546 -0.068632646 -0.11561757 -0.087368717 -0.0029116502 -344.76546 0 1522918 -344.76546 -344.76546 0.051286675 0.021330645 0.023905061 0.10862432 -344.76546 0 Loop time of 12.9688 on 1 procs for 581 steps with 116 atoms 96.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -344.764784725 -344.765457359 -344.765457359 Force two-norm initial, final = 0.407203 0.000196991 Force max component initial, final = 0.383095 0.000133269 Final line search alpha, max atom move = 1 0.000133269 Iterations, force evaluations = 581 1162 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.64 | 11.64 | 11.64 | 0.0 | 89.76 Neigh | 0.40727 | 0.40727 | 0.40727 | 0.0 | 3.14 Comm | 0.30014 | 0.30014 | 0.30014 | 0.0 | 2.31 Output | 0.00026107 | 0.00026107 | 0.00026107 | 0.0 | 0.00 Modify | 0.021753 | 0.021753 | 0.021753 | 0.0 | 0.17 Other | | 0.5992 | | | 4.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5716 ave 5716 max 5716 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35862 ave 35862 max 35862 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35862 Ave neighs/atom = 309.155 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 : 1522918 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1522918 -344.77032 -344.77032 -8.5037445 -64.511936 71.154276 -32.153574 -344.77032 0 1523000 -344.77037 -344.77037 -0.16361945 3.0171223 2.0205098 -5.5284905 -344.77037 0 1523100 -344.77037 -344.77037 -0.91222468 -0.25243898 -1.6705276 -0.81370743 -344.77037 0 1523200 -344.77037 -344.77037 0.038973981 0.35492322 -0.061878357 -0.17612292 -344.77037 0 1523300 -344.77037 -344.77037 0.002668514 -0.086764951 -0.06727245 0.16204294 -344.77037 0 1523400 -344.77037 -344.77037 0.073310129 0.063611254 0.099261685 0.057057449 -344.77037 0 1523422 -344.77037 -344.77037 0.054551565 0.035453099 0.07057124 0.057630357 -344.77037 0 Loop time of 11.4699 on 1 procs for 504 steps with 116 atoms 95.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -344.770315858 -344.770369166 -344.770369166 Force two-norm initial, final = 0.128181 0.000138224 Force max component initial, final = 0.0872849 8.65645e-05 Final line search alpha, max atom move = 1 8.65645e-05 Iterations, force evaluations = 504 1008 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.44 | 10.44 | 10.44 | 0.0 | 91.02 Neigh | 0.23795 | 0.23795 | 0.23795 | 0.0 | 2.07 Comm | 0.13601 | 0.13601 | 0.13601 | 0.0 | 1.19 Output | 0.00020218 | 0.00020218 | 0.00020218 | 0.0 | 0.00 Modify | 0.0010815 | 0.0010815 | 0.0010815 | 0.0 | 0.01 Other | | 0.6546 | | | 5.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5724 ave 5724 max 5724 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35850 ave 35850 max 35850 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35850 Ave neighs/atom = 309.052 Neighbor list builds = 32 Dangerous builds = 16 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1523422 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1523422 -344.73437 -344.73437 53.96728 -187.43415 105.27514 244.06086 -344.73437 0 1523500 -344.7348 -344.7348 4.2058924 -0.88354013 1.1003426 12.400875 -344.7348 0 1523600 -344.73481 -344.73481 0.56625198 1.2507971 0.096476394 0.35148245 -344.73481 0 1523700 -344.73481 -344.73481 -0.0020559105 -0.0033163179 0.0020327026 -0.0048841161 -344.73481 0 1523800 -344.73481 -344.73481 -0.0072980931 0.075196739 0.050911193 -0.14800221 -344.73481 0 1523900 -344.73481 -344.73481 -3.9331604e-06 1.4394114e-05 -1.6268826e-05 -9.9247695e-06 -344.73481 0 1523973 -344.73481 -344.73481 1.525872e-06 6.0525531e-07 3.4759506e-07 3.6247656e-06 -344.73481 0 Loop time of 11.68 on 1 procs for 551 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 = -344.734368447 -344.734810371 -344.734810371 Force two-norm initial, final = 0.409615 7.60124e-09 Force max component initial, final = 0.299387 4.4462e-09 Final line search alpha, max atom move = 1 4.4462e-09 Iterations, force evaluations = 551 1102 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.51 | 10.51 | 10.51 | 0.0 | 89.98 Neigh | 0.32198 | 0.32198 | 0.32198 | 0.0 | 2.76 Comm | 0.38765 | 0.38765 | 0.38765 | 0.0 | 3.32 Output | 0.00017381 | 0.00017381 | 0.00017381 | 0.0 | 0.00 Modify | 0.0012012 | 0.0012012 | 0.0012012 | 0.0 | 0.01 Other | | 0.4595 | | | 3.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5724 ave 5724 max 5724 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35866 ave 35866 max 35866 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35866 Ave neighs/atom = 309.19 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 : 1523973 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1523973 -344.66329 -344.66329 120.68603 -276.15658 135.38954 502.82514 -344.66329 0 1524000 -344.66476 -344.66476 -3.5052292 -4.2503522 -11.31299 5.0476547 -344.66476 0 1524100 -344.6649 -344.6649 -0.96978718 -0.070658743 -1.9116682 -0.92703458 -344.6649 0 1524200 -344.6649 -344.6649 -1.1854714 -0.81702881 -1.5004658 -1.2389195 -344.6649 0 1524300 -344.6649 -344.6649 -0.0077791464 -0.045947494 0.033161741 -0.010551686 -344.6649 0 1524400 -344.6649 -344.6649 -0.0088685005 -0.010893833 -0.0081570711 -0.0075545973 -344.6649 0 1524500 -344.6649 -344.6649 -3.7944097e-05 -4.5428821e-05 -4.2922744e-05 -2.5480726e-05 -344.6649 0 1524600 -344.6649 -344.6649 6.4104796e-07 4.6943389e-07 6.628236e-07 7.908864e-07 -344.6649 0 1524677 -344.6649 -344.6649 1.6611845e-08 9.3636207e-08 -1.4479114e-07 1.0099047e-07 -344.6649 0 Loop time of 14.9803 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 = -344.663291321 -344.664899413 -344.664899413 Force two-norm initial, final = 0.744929 2.46388e-10 Force max component initial, final = 0.616845 1.77624e-10 Final line search alpha, max atom move = 1 1.77624e-10 Iterations, force evaluations = 704 1408 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.342 | 13.342 | 13.342 | 0.0 | 89.07 Neigh | 0.54011 | 0.54011 | 0.54011 | 0.0 | 3.61 Comm | 0.29323 | 0.29323 | 0.29323 | 0.0 | 1.96 Output | 0.00027275 | 0.00027275 | 0.00027275 | 0.0 | 0.00 Modify | 0.0015395 | 0.0015395 | 0.0015395 | 0.0 | 0.01 Other | | 0.8026 | | | 5.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5724 ave 5724 max 5724 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35866 ave 35866 max 35866 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35866 Ave neighs/atom = 309.19 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 : 1524677 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1524677 -344.56715 -344.56715 173.06576 -337.46577 160.41332 696.24972 -344.56715 0 1524700 -344.56968 -344.56968 -125.80193 -239.5579 -102.23983 -35.60807 -344.56968 0 1524800 -344.57006 -344.57006 -16.266598 -25.440997 -17.972059 -5.3867381 -344.57006 0 1524900 -344.57007 -344.57007 0.59296482 1.1665305 -0.44640811 1.0587721 -344.57007 0 1525000 -344.57008 -344.57008 -0.48656992 -0.68906026 -0.69889125 -0.071758233 -344.57008 0 1525100 -344.57008 -344.57008 -0.18342927 -0.22357066 -0.17528855 -0.1514286 -344.57008 0 1525200 -344.57008 -344.57008 0.0095589216 0.0060826585 0.010044593 0.012549514 -344.57008 0 1525300 -344.57008 -344.57008 -0.0048865983 -0.01846334 -0.0065471477 0.010350692 -344.57008 0 1525400 -344.57008 -344.57008 0.0084088104 0.01468347 0.013956551 -0.0034135896 -344.57008 0 1525500 -344.57008 -344.57008 9.7399551e-06 8.9317474e-06 8.4961555e-06 1.1791962e-05 -344.57008 0 1525600 -344.57008 -344.57008 8.3599827e-08 1.1238722e-07 7.9193328e-08 5.9218932e-08 -344.57008 0 1525615 -344.57008 -344.57008 1.9378187e-08 4.467782e-08 1.9955684e-08 -6.4989435e-09 -344.57008 0 Loop time of 19.6597 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 = -344.56714773 -344.570075297 -344.570075297 Force two-norm initial, final = 0.999755 6.13331e-11 Force max component initial, final = 0.854238 5.48404e-11 Final line search alpha, max atom move = 1 5.48404e-11 Iterations, force evaluations = 938 1876 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.882 | 17.882 | 17.882 | 0.0 | 90.96 Neigh | 0.53014 | 0.53014 | 0.53014 | 0.0 | 2.70 Comm | 0.15628 | 0.15628 | 0.15628 | 0.0 | 0.79 Output | 0.00037241 | 0.00037241 | 0.00037241 | 0.0 | 0.00 Modify | 0.018334 | 0.018334 | 0.018334 | 0.0 | 0.09 Other | | 1.072 | | | 5.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5724 ave 5724 max 5724 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35886 ave 35886 max 35886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35886 Ave neighs/atom = 309.362 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 : 1525615 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1525615 -344.6369 -344.6369 -116.10632 -5.2332074 125.29846 -468.3842 -344.6369 0 1525700 -344.63828 -344.63828 -27.691446 -56.783146 -35.633989 9.3427979 -344.63828 0 1525800 -344.63829 -344.63829 1.4228239 0.044766355 2.3625591 1.8611462 -344.63829 0 1525900 -344.6383 -344.6383 -0.88224397 -0.96002111 -0.37682894 -1.3098819 -344.6383 0 1526000 -344.6383 -344.6383 -0.039323685 -0.035751208 -0.075038209 -0.0071816372 -344.6383 0 1526100 -344.6383 -344.6383 -0.0095869692 0.067606147 -0.024204174 -0.07216288 -344.6383 0 1526200 -344.6383 -344.6383 4.7731126e-05 -8.832481e-05 7.699165e-05 0.00015452654 -344.6383 0 1526300 -344.6383 -344.6383 -8.1423161e-07 -2.4249645e-06 2.7484927e-06 -2.766223e-06 -344.6383 0 1526400 -344.6383 -344.6383 -7.898019e-09 -1.1039886e-09 2.4745229e-08 -4.7335297e-08 -344.6383 0 1526487 -344.6383 -344.6383 -5.1498395e-09 -4.0952514e-09 -6.9655498e-09 -4.3887173e-09 -344.6383 0 Loop time of 18.4269 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 = -344.636902028 -344.638295267 -344.638295267 Force two-norm initial, final = 0.617709 1.23912e-11 Force max component initial, final = 0.574773 8.54592e-12 Final line search alpha, max atom move = 1 8.54592e-12 Iterations, force evaluations = 872 1744 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.78 | 16.78 | 16.78 | 0.0 | 91.06 Neigh | 0.44716 | 0.44716 | 0.44716 | 0.0 | 2.43 Comm | 0.25861 | 0.25861 | 0.25861 | 0.0 | 1.40 Output | 0.00029039 | 0.00029039 | 0.00029039 | 0.0 | 0.00 Modify | 0.022235 | 0.022235 | 0.022235 | 0.0 | 0.12 Other | | 0.9189 | | | 4.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5886 ave 5886 max 5886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35874 ave 35874 max 35874 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35874 Ave neighs/atom = 309.259 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 : 1526487 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1526487 -344.53695 -344.53695 160.20976 -417.17776 202.81407 694.99297 -344.53695 0 1526500 -344.53936 -344.53936 -14.329365 -10.845199 -51.837693 19.694797 -344.53936 0 1526600 -344.53999 -344.53999 7.6631217 15.166699 7.0293307 0.79333571 -344.53999 0 1526700 -344.54 -344.54 -3.203977 -4.4089367 1.2903927 -6.4933871 -344.54 0 1526800 -344.54 -344.54 0.1517086 0.23524093 0.47304889 -0.25316403 -344.54 0 1526900 -344.54 -344.54 -0.10172034 -0.064622718 0.10234794 -0.34288624 -344.54 0 1527000 -344.54 -344.54 0.026777623 0.056213478 0.12500421 -0.10088482 -344.54 0 1527100 -344.54 -344.54 0.061897362 0.080177321 0.075333898 0.030180868 -344.54 0 1527200 -344.54 -344.54 -0.0029702359 0.013644022 -0.029620952 0.007066222 -344.54 0 1527300 -344.54 -344.54 -5.5060627e-06 0.00013906437 2.9124114e-07 -0.0001558738 -344.54 0 1527400 -344.54 -344.54 5.1403314e-06 4.3665888e-06 5.6973725e-06 5.357033e-06 -344.54 0 1527500 -344.54 -344.54 3.3932158e-08 8.5387e-08 -3.1521512e-09 1.9561624e-08 -344.54 0 1527506 -344.54 -344.54 1.7620947e-08 1.1460598e-08 2.2630114e-08 1.8772129e-08 -344.54 0 Loop time of 21.4279 on 1 procs for 1019 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -344.536945161 -344.540001534 -344.540001534 Force two-norm initial, final = 1.05562 9.53426e-11 Force max component initial, final = 0.852743 2.77669e-11 Final line search alpha, max atom move = 1 2.77669e-11 Iterations, force evaluations = 1019 2038 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.436 | 19.436 | 19.436 | 0.0 | 90.71 Neigh | 0.38087 | 0.38087 | 0.38087 | 0.0 | 1.78 Comm | 0.29998 | 0.29998 | 0.29998 | 0.0 | 1.40 Output | 0.00041056 | 0.00041056 | 0.00041056 | 0.0 | 0.00 Modify | 0.022535 | 0.022535 | 0.022535 | 0.0 | 0.11 Other | | 1.288 | | | 6.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5886 ave 5886 max 5886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35838 ave 35838 max 35838 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35838 Ave neighs/atom = 308.948 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 : 1527506 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1527506 -344.43123 -344.43123 184.76871 -408.95335 195.74578 767.51371 -344.43123 0 1527600 -344.43475 -344.43475 7.0813851 -6.7943177 11.286151 16.752322 -344.43475 0 1527700 -344.43476 -344.43476 0.75252524 0.13146919 0.72500557 1.4011009 -344.43476 0 1527800 -344.43476 -344.43476 0.82885738 0.49807129 -0.33516841 2.3236693 -344.43476 0 1527900 -344.43476 -344.43476 -0.033845531 -0.31886993 -0.091790257 0.3091236 -344.43476 0 1528000 -344.43476 -344.43476 -0.024582875 -0.057257704 -0.12248919 0.10599827 -344.43476 0 1528100 -344.43476 -344.43476 -0.03325689 -0.1372677 -0.081043987 0.11854102 -344.43476 0 1528200 -344.43476 -344.43476 -0.040259349 -0.074683001 -0.16129376 0.11519872 -344.43476 0 1528300 -344.43476 -344.43476 -0.016985286 0.0028827583 -0.030423634 -0.023414983 -344.43476 0 1528343 -344.43476 -344.43476 0.0014330122 -0.0018281723 0.00025877825 0.0058684307 -344.43476 0 Loop time of 17.6896 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 = -344.431228935 -344.434759042 -344.434759042 Force two-norm initial, final = 1.12707 7.94808e-06 Force max component initial, final = 0.941888 7.2008e-06 Final line search alpha, max atom move = 1 7.2008e-06 Iterations, force evaluations = 837 1674 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.152 | 16.152 | 16.152 | 0.0 | 91.31 Neigh | 0.39241 | 0.39241 | 0.39241 | 0.0 | 2.22 Comm | 0.23174 | 0.23174 | 0.23174 | 0.0 | 1.31 Output | 0.00034213 | 0.00034213 | 0.00034213 | 0.0 | 0.00 Modify | 0.0017595 | 0.0017595 | 0.0017595 | 0.0 | 0.01 Other | | 0.911 | | | 5.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5887 ave 5887 max 5887 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35850 ave 35850 max 35850 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35850 Ave neighs/atom = 309.052 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 : 1528343 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1528343 -344.32821 -344.32821 172.12977 -397.89926 172.54137 741.7472 -344.32821 0 1528400 -344.33145 -344.33145 -0.43066996 1.6760053 2.0448237 -5.0128389 -344.33145 0 1528500 -344.33153 -344.33153 3.9131879 3.1068982 4.3472617 4.2854038 -344.33153 0 1528600 -344.33153 -344.33153 0.17682221 0.86787033 -0.99473378 0.65733008 -344.33153 0 1528700 -344.33153 -344.33153 -0.39767606 -0.60239529 0.0016447885 -0.59227767 -344.33153 0 1528800 -344.33153 -344.33153 -0.038216323 0.043238923 -0.0497492 -0.10813869 -344.33153 0 1528900 -344.33153 -344.33153 0.064462227 0.070849582 0.10107878 0.021458316 -344.33153 0 1529000 -344.33153 -344.33153 0.018577929 -0.042866675 0.037998335 0.060602125 -344.33153 0 1529100 -344.33153 -344.33153 0.0002150429 0.00022466877 0.00022285099 0.00019760893 -344.33153 0 1529200 -344.33153 -344.33153 -9.2147326e-09 -1.8075854e-08 -1.4682614e-08 5.1142699e-09 -344.33153 0 1529241 -344.33153 -344.33153 -1.232978e-08 -1.1229254e-08 -1.590108e-08 -9.8590055e-09 -344.33153 0 Loop time of 19.082 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 = -344.328207757 -344.33153367 -344.33153367 Force two-norm initial, final = 1.08754 3.88229e-11 Force max component initial, final = 0.910453 1.9519e-11 Final line search alpha, max atom move = 1 1.9519e-11 Iterations, force evaluations = 898 1796 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.055 | 17.055 | 17.055 | 0.0 | 89.38 Neigh | 0.55131 | 0.55131 | 0.55131 | 0.0 | 2.89 Comm | 0.5344 | 0.5344 | 0.5344 | 0.0 | 2.80 Output | 0.00033903 | 0.00033903 | 0.00033903 | 0.0 | 0.00 Modify | 0.0019341 | 0.0019341 | 0.0019341 | 0.0 | 0.01 Other | | 0.9392 | | | 4.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5879 ave 5879 max 5879 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35822 ave 35822 max 35822 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35822 Ave neighs/atom = 308.81 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 : 1529241 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1529241 -344.23512 -344.23512 162.72166 -361.57641 159.20693 690.53446 -344.23512 0 1529300 -344.23779 -344.23779 -32.326612 -16.836559 -41.71373 -38.429547 -344.23779 0 1529400 -344.23789 -344.23789 -7.507076 -9.5980273 -16.062379 3.1391783 -344.23789 0 1529500 -344.2379 -344.2379 -0.35620112 -1.7169309 -0.69667229 1.3449998 -344.2379 0 1529600 -344.2379 -344.2379 0.091434184 0.4247606 0.14127358 -0.29173163 -344.2379 0 1529700 -344.2379 -344.2379 0.063605346 0.12970682 0.072947609 -0.011838387 -344.2379 0 1529800 -344.2379 -344.2379 -0.0026539572 -0.010418138 -0.00056659683 0.0030228629 -344.2379 0 1529900 -344.2379 -344.2379 -0.0003380209 0.001839894 -0.0014039849 -0.0014499718 -344.2379 0 1530000 -344.2379 -344.2379 -2.7005165e-07 8.6630608e-05 -9.2687047e-05 5.2462846e-06 -344.2379 0 1530100 -344.2379 -344.2379 6.2592006e-08 -6.6226186e-09 3.4579831e-07 -1.5139968e-07 -344.2379 0 1530200 -344.2379 -344.2379 1.3472272e-09 1.5112853e-10 8.1559249e-10 3.0749605e-09 -344.2379 0 1530254 -344.2379 -344.2379 2.2210701e-09 5.6591692e-09 -2.0832736e-09 3.0873148e-09 -344.2379 0 Loop time of 21.5826 on 1 procs for 1013 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -344.235123123 -344.237896696 -344.237896696 Force two-norm initial, final = 1.00622 1.25188e-11 Force max component initial, final = 0.847761 6.95049e-12 Final line search alpha, max atom move = 1 6.95049e-12 Iterations, force evaluations = 1013 2026 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.386 | 19.386 | 19.386 | 0.0 | 89.82 Neigh | 0.72281 | 0.72281 | 0.72281 | 0.0 | 3.35 Comm | 0.478 | 0.478 | 0.478 | 0.0 | 2.21 Output | 0.00036693 | 0.00036693 | 0.00036693 | 0.0 | 0.00 Modify | 0.0021551 | 0.0021551 | 0.0021551 | 0.0 | 0.01 Other | | 0.9932 | | | 4.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5724 ave 5724 max 5724 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35814 ave 35814 max 35814 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35814 Ave neighs/atom = 308.741 Neighbor list builds = 109 Dangerous builds = 65 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1530254 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1530254 -344.15718 -344.15718 139.25593 -297.36211 121.85269 593.27722 -344.15718 0 1530300 -344.15908 -344.15908 -49.244449 -49.462645 -36.288314 -61.982388 -344.15908 0 1530400 -344.15916 -344.15916 -1.2438338 -2.304949 0.070743403 -1.4972958 -344.15916 0 1530500 -344.15916 -344.15916 -0.011599727 0.13336775 0.058065308 -0.22623224 -344.15916 0 1530600 -344.15916 -344.15916 0.54793644 0.3317788 0.24781065 1.0642199 -344.15916 0 1530700 -344.15916 -344.15916 -0.061053099 -0.016904594 -0.036126657 -0.13012804 -344.15916 0 1530787 -344.15916 -344.15916 0.022809308 -0.021941864 0.034729605 0.055640183 -344.15916 0 Loop time of 11.4486 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 = -344.157181131 -344.15916276 -344.15916276 Force two-norm initial, final = 0.853208 0.000106566 Force max component initial, final = 0.728496 6.83159e-05 Final line search alpha, max atom move = 1 6.83159e-05 Iterations, force evaluations = 533 1066 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.117 | 10.117 | 10.117 | 0.0 | 88.37 Neigh | 0.56194 | 0.56194 | 0.56194 | 0.0 | 4.91 Comm | 0.18055 | 0.18055 | 0.18055 | 0.0 | 1.58 Output | 0.00018382 | 0.00018382 | 0.00018382 | 0.0 | 0.00 Modify | 0.0011518 | 0.0011518 | 0.0011518 | 0.0 | 0.01 Other | | 0.5876 | | | 5.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5724 ave 5724 max 5724 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35814 ave 35814 max 35814 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35814 Ave neighs/atom = 308.741 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 : 1530787 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1530787 -344.09762 -344.09762 111.83538 -219.57289 93.453815 461.62523 -344.09762 0 1530800 -344.09857 -344.09857 -154.37091 -126.81645 -153.12238 -183.1739 -344.09857 0 1530900 -344.09879 -344.09879 -2.0984358 -0.73059692 -8.3129284 2.7482181 -344.09879 0 1531000 -344.0988 -344.0988 -0.91749872 -5.3864771 1.6064094 1.0275715 -344.0988 0 1531100 -344.0988 -344.0988 -0.24714167 -1.2048795 0.9752122 -0.51175767 -344.0988 0 1531200 -344.0988 -344.0988 -0.97063063 -0.69036108 -1.7622349 -0.45929592 -344.0988 0 1531300 -344.0988 -344.0988 0.16576261 -0.19876992 0.59427059 0.10178717 -344.0988 0 1531400 -344.0988 -344.0988 -0.041906928 -0.059764339 -0.045662783 -0.020293661 -344.0988 0 1531500 -344.0988 -344.0988 -0.0057011951 0.016670643 -0.0025711555 -0.031203073 -344.0988 0 1531600 -344.0988 -344.0988 -0.0035434504 0.012811933 -0.022772735 -0.0006695495 -344.0988 0 1531700 -344.0988 -344.0988 -3.11757e-07 4.791705e-06 4.43643e-06 -1.0163406e-05 -344.0988 0 1531800 -344.0988 -344.0988 2.2904596e-09 2.6792328e-10 6.4372963e-09 1.6615912e-10 -344.0988 0 1531869 -344.0988 -344.0988 1.6891788e-09 2.1560717e-09 1.0396707e-09 1.8717941e-09 -344.0988 0 Loop time of 22.8089 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 = -344.097616101 -344.098799641 -344.098799641 Force two-norm initial, final = 0.657111 4.88477e-12 Force max component initial, final = 0.566929 2.64857e-12 Final line search alpha, max atom move = 1 2.64857e-12 Iterations, force evaluations = 1082 2164 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.853 | 20.853 | 20.853 | 0.0 | 91.43 Neigh | 0.58695 | 0.58695 | 0.58695 | 0.0 | 2.57 Comm | 0.3493 | 0.3493 | 0.3493 | 0.0 | 1.53 Output | 0.020805 | 0.020805 | 0.020805 | 0.0 | 0.09 Modify | 0.002244 | 0.002244 | 0.002244 | 0.0 | 0.01 Other | | 0.9963 | | | 4.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5724 ave 5724 max 5724 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35802 ave 35802 max 35802 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35802 Ave neighs/atom = 308.638 Neighbor list builds = 84 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 : 1531869 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1531869 -344.05873 -344.05873 69.175893 -143.17602 57.877372 292.82632 -344.05873 0 1531900 -344.0592 -344.0592 -11.313131 -25.137351 -17.255529 8.4534866 -344.0592 0 1532000 -344.05923 -344.05923 -3.809446 -5.4095946 -2.7433001 -3.2754433 -344.05923 0 1532100 -344.05923 -344.05923 -0.043809338 0.33918676 0.80708489 -1.2776997 -344.05923 0 1532200 -344.05923 -344.05923 0.91246367 1.1068554 0.87469759 0.75583806 -344.05923 0 1532300 -344.05923 -344.05923 -0.2777316 -0.49345837 -0.47057722 0.13084078 -344.05923 0 1532400 -344.05923 -344.05923 -0.23675837 -0.36192801 -0.35984294 0.011495824 -344.05923 0 1532500 -344.05923 -344.05923 -0.28118514 -0.41758471 -0.40622568 -0.019745021 -344.05923 0 1532600 -344.05923 -344.05923 0.052794821 0.10783568 -0.021492772 0.072041558 -344.05923 0 1532700 -344.05923 -344.05923 0.011399972 0.005467537 0.01618207 0.01255031 -344.05923 0 1532800 -344.05923 -344.05923 0.0066901981 0.0047542488 0.0076945308 0.0076218148 -344.05923 0 1532869 -344.05923 -344.05923 -0.0011201827 -0.00082079167 0.0013936873 -0.0039334438 -344.05923 0 Loop time of 20.9638 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 = -344.05872575 -344.059232252 -344.059232252 Force two-norm initial, final = 0.419294 7.69961e-06 Force max component initial, final = 0.359671 4.83091e-06 Final line search alpha, max atom move = 1 4.83091e-06 Iterations, force evaluations = 1000 2000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.268 | 19.268 | 19.268 | 0.0 | 91.91 Neigh | 0.37368 | 0.37368 | 0.37368 | 0.0 | 1.78 Comm | 0.33782 | 0.33782 | 0.33782 | 0.0 | 1.61 Output | 0.00036812 | 0.00036812 | 0.00036812 | 0.0 | 0.00 Modify | 0.02242 | 0.02242 | 0.02242 | 0.0 | 0.11 Other | | 0.9618 | | | 4.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5724 ave 5724 max 5724 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35822 ave 35822 max 35822 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35822 Ave neighs/atom = 308.81 Neighbor list builds = 56 Dangerous builds = 34 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1532869 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1532869 -344.04183 -344.04183 19.686324 -72.529349 19.24186 112.34646 -344.04183 0 1532900 -344.04192 -344.04192 0.85462465 5.7133307 -3.5743569 0.42490017 -344.04192 0 1533000 -344.04193 -344.04193 0.16923696 0.58727339 0.7019154 -0.78147792 -344.04193 0 1533100 -344.04193 -344.04193 -0.29116917 -0.87741812 1.336154 -1.3322434 -344.04193 0 1533200 -344.04193 -344.04193 0.14463561 -0.19399318 1.1245302 -0.49663023 -344.04193 0 1533300 -344.04193 -344.04193 0.0063137466 -0.099068546 -0.13311425 0.25112403 -344.04193 0 1533344 -344.04193 -344.04193 -0.0044536922 -0.031902026 -0.031172633 0.049713582 -344.04193 0 Loop time of 10.0225 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 = -344.041830247 -344.04193066 -344.04193066 Force two-norm initial, final = 0.172267 9.77196e-05 Force max component initial, final = 0.137997 6.10627e-05 Final line search alpha, max atom move = 1 6.10627e-05 Iterations, force evaluations = 475 950 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.142 | 9.142 | 9.142 | 0.0 | 91.22 Neigh | 0.24825 | 0.24825 | 0.24825 | 0.0 | 2.48 Comm | 0.14883 | 0.14883 | 0.14883 | 0.0 | 1.48 Output | 0.00016618 | 0.00016618 | 0.00016618 | 0.0 | 0.00 Modify | 0.0010319 | 0.0010319 | 0.0010319 | 0.0 | 0.01 Other | | 0.4822 | | | 4.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5724 ave 5724 max 5724 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35810 ave 35810 max 35810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35810 Ave neighs/atom = 308.707 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 : 1533344 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1533344 -344.04774 -344.04774 -7.792191 22.842391 -4.4940373 -41.724926 -344.04774 0 1533400 -344.04776 -344.04776 6.3504559 4.5266773 7.800618 6.7240724 -344.04776 0 1533500 -344.04777 -344.04777 -0.090213274 -0.17941105 2.1025235 -2.1937523 -344.04777 0 1533600 -344.04777 -344.04777 -0.12404858 -0.09502439 -0.22730416 -0.049817174 -344.04777 0 1533700 -344.04777 -344.04777 0.0052682321 -0.10034246 -0.13803398 0.25418113 -344.04777 0 1533800 -344.04777 -344.04777 -0.040633789 -0.031594642 -0.055079934 -0.03522679 -344.04777 0 1533900 -344.04777 -344.04777 -0.028934033 -0.014737212 -0.038809927 -0.03325496 -344.04777 0 1534000 -344.04777 -344.04777 0.0035278076 6.1060342e-05 0.0039174963 0.0066048663 -344.04777 0 1534100 -344.04777 -344.04777 -2.5449018e-05 -0.00035752697 0.0015308249 -0.001249645 -344.04777 0 1534200 -344.04777 -344.04777 -3.1524619e-07 -6.2150839e-08 5.5267161e-07 -1.4362593e-06 -344.04777 0 1534228 -344.04777 -344.04777 -1.0825715e-06 -4.4834225e-07 -1.8662795e-06 -9.330927e-07 -344.04777 0 Loop time of 18.2781 on 1 procs for 884 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -344.047744033 -344.047766189 -344.047766189 Force two-norm initial, final = 0.0624311 2.62861e-09 Force max component initial, final = 0.0512527 2.29243e-09 Final line search alpha, max atom move = 1 2.29243e-09 Iterations, force evaluations = 884 1768 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.082 | 17.082 | 17.082 | 0.0 | 93.46 Neigh | 0.04964 | 0.04964 | 0.04964 | 0.0 | 0.27 Comm | 0.29831 | 0.29831 | 0.29831 | 0.0 | 1.63 Output | 0.027638 | 0.027638 | 0.027638 | 0.0 | 0.15 Modify | 0.0018442 | 0.0018442 | 0.0018442 | 0.0 | 0.01 Other | | 0.8182 | | | 4.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5724 ave 5724 max 5724 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35802 ave 35802 max 35802 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35802 Ave neighs/atom = 308.638 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 : 1534228 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1534228 -344.07622 -344.07622 -49.207428 109.65723 -40.224801 -217.05471 -344.07622 0 1534300 -344.07648 -344.07648 -0.62944446 0.5770245 -1.6744867 -0.79087113 -344.07648 0 1534400 -344.07649 -344.07649 1.2202694 1.3642643 1.2270725 1.0694713 -344.07649 0 1534500 -344.07649 -344.07649 -0.030278885 0.048686829 -0.19367941 0.054155928 -344.07649 0 1534600 -344.07649 -344.07649 -0.032582646 0.018242278 -0.026760665 -0.08922955 -344.07649 0 1534700 -344.07649 -344.07649 -0.065991291 -0.25897238 0.022220805 0.038777702 -344.07649 0 1534800 -344.07649 -344.07649 -0.061641062 -0.028457231 -0.093996855 -0.062469101 -344.07649 0 1534817 -344.07649 -344.07649 0.018711271 0.027708751 0.031568291 -0.0031432287 -344.07649 0 Loop time of 12.3173 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 = linesearch alpha is zero Energy initial, next-to-last, final = -344.076223395 -344.076488924 -344.076488924 Force two-norm initial, final = 0.311409 5.26739e-05 Force max component initial, final = 0.266616 3.87754e-05 Final line search alpha, max atom move = 0.5 1.93877e-05 Iterations, force evaluations = 589 1178 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.362 | 11.362 | 11.362 | 0.0 | 92.25 Neigh | 0.21331 | 0.21331 | 0.21331 | 0.0 | 1.73 Comm | 0.17638 | 0.17638 | 0.17638 | 0.0 | 1.43 Output | 0.0002079 | 0.0002079 | 0.0002079 | 0.0 | 0.00 Modify | 0.0012319 | 0.0012319 | 0.0012319 | 0.0 | 0.01 Other | | 0.564 | | | 4.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5724 ave 5724 max 5724 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35778 ave 35778 max 35778 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35778 Ave neighs/atom = 308.431 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 : 1534817 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1534817 -344.12616 -344.12616 -81.334803 185.97032 -70.655173 -359.31956 -344.12616 0 1534900 -344.12694 -344.12694 1.5349032 7.6747179 -11.937817 8.8678085 -344.12694 0 1535000 -344.12695 -344.12695 -4.2917425 -3.7616753 -4.8960807 -4.2174715 -344.12695 0 1535100 -344.12695 -344.12695 2.8647775 1.781641 0.81679979 5.9958917 -344.12695 0 1535200 -344.12695 -344.12695 0.19952384 0.5975274 0.070628889 -0.069584757 -344.12695 0 1535300 -344.12695 -344.12695 -0.011377205 -0.0066930637 0.010786323 -0.038224873 -344.12695 0 1535400 -344.12695 -344.12695 -0.027044949 0.023588794 0.0027096419 -0.10743328 -344.12695 0 1535500 -344.12695 -344.12695 -0.0065661198 -0.0090813747 -0.009864364 -0.00075262056 -344.12695 0 1535600 -344.12695 -344.12695 0.00010168327 0.00010052092 0.00010665922 9.7869648e-05 -344.12695 0 1535665 -344.12695 -344.12695 1.9567506e-08 2.4622443e-07 -4.6715815e-08 -1.4080609e-07 -344.12695 0 Loop time of 17.8452 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 = -344.126159569 -344.12695263 -344.12695263 Force two-norm initial, final = 0.519805 4.27711e-10 Force max component initial, final = 0.44134 3.02358e-10 Final line search alpha, max atom move = 1 3.02358e-10 Iterations, force evaluations = 848 1696 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.937 | 15.937 | 15.937 | 0.0 | 89.31 Neigh | 0.42622 | 0.42622 | 0.42622 | 0.0 | 2.39 Comm | 0.47621 | 0.47621 | 0.47621 | 0.0 | 2.67 Output | 0.016596 | 0.016596 | 0.016596 | 0.0 | 0.09 Modify | 0.0019009 | 0.0019009 | 0.0019009 | 0.0 | 0.01 Other | | 0.9874 | | | 5.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5716 ave 5716 max 5716 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35770 ave 35770 max 35770 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35770 Ave neighs/atom = 308.362 Neighbor list builds = 62 Dangerous builds = 39 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1535665 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1535665 -344.19569 -344.19569 -117.95423 247.65873 -100.49158 -501.02984 -344.19569 0 1535700 -344.19706 -344.19706 14.027674 -12.632103 23.532357 31.182768 -344.19706 0 1535800 -344.19718 -344.19718 -5.1755047 1.7540714 -3.7063277 -13.574258 -344.19718 0 1535900 -344.19719 -344.19719 0.1738603 -1.9520619 1.9215045 0.55213829 -344.19719 0 1536000 -344.19719 -344.19719 0.69564264 0.60113379 0.42960056 1.0561936 -344.19719 0 1536100 -344.19719 -344.19719 -0.01195381 -0.0083536789 -0.015759779 -0.011747973 -344.19719 0 1536192 -344.19719 -344.19719 -0.01359886 -0.033243297 -0.032585358 0.025032075 -344.19719 0 Loop time of 12.094 on 1 procs for 527 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -344.195685029 -344.197191537 -344.197191537 Force two-norm initial, final = 0.718646 7.12879e-05 Force max component initial, final = 0.615365 4.08177e-05 Final line search alpha, max atom move = 1 4.08177e-05 Iterations, force evaluations = 527 1054 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.935 | 9.935 | 9.935 | 0.0 | 82.15 Neigh | 1.2924 | 1.2924 | 1.2924 | 0.0 | 10.69 Comm | 0.20477 | 0.20477 | 0.20477 | 0.0 | 1.69 Output | 0.00020099 | 0.00020099 | 0.00020099 | 0.0 | 0.00 Modify | 0.0011244 | 0.0011244 | 0.0011244 | 0.0 | 0.01 Other | | 0.6605 | | | 5.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5716 ave 5716 max 5716 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35788 ave 35788 max 35788 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35788 Ave neighs/atom = 308.517 Neighbor list builds = 177 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 : 1536192 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1536192 -344.28182 -344.28182 -140.06468 321.12014 -132.13511 -609.17908 -344.28182 0 1536200 -344.28338 -344.28338 6.7639062 -16.251746 -85.311501 121.85497 -344.28338 0 1536300 -344.28409 -344.28409 3.2817004 1.4102346 0.272836 8.1620305 -344.28409 0 1536400 -344.28411 -344.28411 0.97354765 0.40377385 1.0139114 1.5029577 -344.28411 0 1536500 -344.28411 -344.28411 -0.085800414 -0.64794442 1.0614233 -0.67088008 -344.28411 0 1536600 -344.28411 -344.28411 -0.40237409 -0.71276138 -0.79458043 0.30021954 -344.28411 0 1536672 -344.28411 -344.28411 -0.027861434 -0.03744408 -0.033615946 -0.012524276 -344.28411 0 Loop time of 10.3758 on 1 procs for 480 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -344.281818001 -344.284107812 -344.284107812 Force two-norm initial, final = 0.88692 7.0692e-05 Force max component initial, final = 0.748088 4.59653e-05 Final line search alpha, max atom move = 1 4.59653e-05 Iterations, force evaluations = 480 960 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.2093 | 9.2093 | 9.2093 | 0.0 | 88.76 Neigh | 0.53662 | 0.53662 | 0.53662 | 0.0 | 5.17 Comm | 0.26725 | 0.26725 | 0.26725 | 0.0 | 2.58 Output | 0.00019336 | 0.00019336 | 0.00019336 | 0.0 | 0.00 Modify | 0.0010347 | 0.0010347 | 0.0010347 | 0.0 | 0.01 Other | | 0.3614 | | | 3.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5716 ave 5716 max 5716 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35804 ave 35804 max 35804 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35804 Ave neighs/atom = 308.655 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 : 1536672 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1536672 -344.38041 -344.38041 -159.00275 366.4039 -155.99349 -687.41867 -344.38041 0 1536700 -344.38316 -344.38316 -8.8797959 11.349734 2.626219 -40.615341 -344.38316 0 1536800 -344.38337 -344.38337 -5.4373524 -6.5014484 -20.884701 11.074092 -344.38337 0 1536900 -344.38338 -344.38338 0.45229372 0.67030228 0.066066259 0.62051261 -344.38338 0 1537000 -344.38338 -344.38338 0.036868973 -0.14702119 -0.013125797 0.27075391 -344.38338 0 1537100 -344.38338 -344.38338 -0.02081056 -0.044249949 -0.034243798 0.016062066 -344.38338 0 1537181 -344.38338 -344.38338 -0.00064388112 -0.0016621933 -0.0011485595 0.00087910938 -344.38338 0 Loop time of 11.3395 on 1 procs for 509 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -344.380407606 -344.383380783 -344.383380783 Force two-norm initial, final = 1.00473 2.77405e-06 Force max component initial, final = 0.84402 2.03998e-06 Final line search alpha, max atom move = 1 2.03998e-06 Iterations, force evaluations = 509 1018 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.6458 | 9.6458 | 9.6458 | 0.0 | 85.06 Neigh | 0.8427 | 0.8427 | 0.8427 | 0.0 | 7.43 Comm | 0.30508 | 0.30508 | 0.30508 | 0.0 | 2.69 Output | 0.00018954 | 0.00018954 | 0.00018954 | 0.0 | 0.00 Modify | 0.0010624 | 0.0010624 | 0.0010624 | 0.0 | 0.01 Other | | 0.5447 | | | 4.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5878 ave 5878 max 5878 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35846 ave 35846 max 35846 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35846 Ave neighs/atom = 309.017 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 : 1537181 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1537181 -344.4852 -344.4852 -175.40517 378.98228 -171.65208 -733.54571 -344.4852 0 1537200 -344.48815 -344.48815 75.019058 133.09248 129.81817 -37.85347 -344.48815 0 1537300 -344.48858 -344.48858 -1.7754268 0.59137695 -3.2249972 -2.6926601 -344.48858 0 1537400 -344.48859 -344.48859 -0.22134053 -0.64237294 0.044527136 -0.066175774 -344.48859 0 1537500 -344.48859 -344.48859 0.72174042 1.1813399 0.55950972 0.42437168 -344.48859 0 1537600 -344.48859 -344.48859 -0.022486958 -0.19860444 -0.23787363 0.3690172 -344.48859 0 1537700 -344.48859 -344.48859 0.18610799 0.24853874 0.13048285 0.17930238 -344.48859 0 1537800 -344.48859 -344.48859 -0.16279729 0.15421999 -0.18827944 -0.4543324 -344.48859 0 1537900 -344.48859 -344.48859 0.86794127 1.0354154 0.93234478 0.63606365 -344.48859 0 1538000 -344.48859 -344.48859 0.084851968 0.10316056 0.07037169 0.081023655 -344.48859 0 1538030 -344.48859 -344.48859 0.025163437 0.012504599 0.038655164 0.024330548 -344.48859 0 Loop time of 18.0722 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 = -344.48520258 -344.48859078 -344.48859078 Force two-norm initial, final = 1.06621 6.89575e-05 Force max component initial, final = 0.900478 4.74487e-05 Final line search alpha, max atom move = 1 4.74487e-05 Iterations, force evaluations = 849 1698 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.075 | 16.075 | 16.075 | 0.0 | 88.95 Neigh | 0.64324 | 0.64324 | 0.64324 | 0.0 | 3.56 Comm | 0.36903 | 0.36903 | 0.36903 | 0.0 | 2.04 Output | 0.00034857 | 0.00034857 | 0.00034857 | 0.0 | 0.00 Modify | 0.001822 | 0.001822 | 0.001822 | 0.0 | 0.01 Other | | 0.9831 | | | 5.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5878 ave 5878 max 5878 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35854 ave 35854 max 35854 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35854 Ave neighs/atom = 309.086 Neighbor list builds = 84 Dangerous builds = 46 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1538030 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1538030 -344.58828 -344.58828 -168.0445 388.67911 -185.9074 -706.9052 -344.58828 0 1538100 -344.59147 -344.59147 -21.669586 -13.620585 -24.532087 -26.856086 -344.59147 0 1538200 -344.59152 -344.59152 0.47746603 1.3940238 -0.2105207 0.24889496 -344.59152 0 1538300 -344.59152 -344.59152 -2.0542176 -4.7159592 -1.1591504 -0.28754335 -344.59152 0 1538400 -344.59152 -344.59152 0.023364262 0.13371961 -0.12146934 0.057842515 -344.59152 0 1538500 -344.59152 -344.59152 0.17187346 0.37316854 0.033331522 0.10912033 -344.59152 0 1538600 -344.59152 -344.59152 0.0015123701 0.0011517979 0.0096610153 -0.0062757031 -344.59152 0 1538700 -344.59152 -344.59152 -0.00037005981 8.0484399e-05 0.0024527088 -0.0036433726 -344.59152 0 1538800 -344.59152 -344.59152 2.8623006e-08 -7.7920563e-08 4.0531443e-07 -2.4152485e-07 -344.59152 0 1538853 -344.59152 -344.59152 -2.8678317e-08 -2.5911012e-08 -2.8718481e-08 -3.1405457e-08 -344.59152 0 Loop time of 17.5745 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 = -344.58827705 -344.591522097 -344.591522097 Force two-norm initial, final = 1.04614 9.6875e-11 Force max component initial, final = 0.867595 3.85494e-11 Final line search alpha, max atom move = 1 3.85494e-11 Iterations, force evaluations = 823 1646 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.799 | 15.799 | 15.799 | 0.0 | 89.90 Neigh | 0.59927 | 0.59927 | 0.59927 | 0.0 | 3.41 Comm | 0.31443 | 0.31443 | 0.31443 | 0.0 | 1.79 Output | 0.00029826 | 0.00029826 | 0.00029826 | 0.0 | 0.00 Modify | 0.001729 | 0.001729 | 0.001729 | 0.0 | 0.01 Other | | 0.8597 | | | 4.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5878 ave 5878 max 5878 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35858 ave 35858 max 35858 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35858 Ave neighs/atom = 309.121 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 : 1538853 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1538853 -344.67996 -344.67996 -150.29701 367.81243 -187.94109 -630.76236 -344.67996 0 1538900 -344.68244 -344.68244 -9.6381177 -15.03857 13.001144 -26.876927 -344.68244 0 1539000 -344.68255 -344.68255 0.29588704 0.81593634 0.90153491 -0.82981012 -344.68255 0 1539100 -344.68255 -344.68255 0.40543321 0.67453261 0.5762934 -0.034526369 -344.68255 0 1539200 -344.68255 -344.68255 -0.0076413615 0.95790044 -0.024665462 -0.95615907 -344.68255 0 1539262 -344.68255 -344.68255 -0.0010932432 0.003030287 -0.0027132088 -0.0035968079 -344.68255 0 Loop time of 8.92866 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 = -344.679958449 -344.682554808 -344.682554808 Force two-norm initial, final = 0.951178 1.31283e-05 Force max component initial, final = 0.773994 4.41412e-06 Final line search alpha, max atom move = 1 4.41412e-06 Iterations, force evaluations = 409 818 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.9508 | 7.9508 | 7.9508 | 0.0 | 89.05 Neigh | 0.38005 | 0.38005 | 0.38005 | 0.0 | 4.26 Comm | 0.20567 | 0.20567 | 0.20567 | 0.0 | 2.30 Output | 0.00014615 | 0.00014615 | 0.00014615 | 0.0 | 0.00 Modify | 0.0008738 | 0.0008738 | 0.0008738 | 0.0 | 0.01 Other | | 0.3911 | | | 4.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5869 ave 5869 max 5869 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35878 ave 35878 max 35878 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35878 Ave neighs/atom = 309.293 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 : 1539262 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1539262 -344.7493 -344.7493 -107.01903 314.36877 -175.63053 -459.79534 -344.7493 0 1539300 -344.75069 -344.75069 -9.8846743 -15.027255 -5.4356421 -9.1911258 -344.75069 0 1539400 -344.75078 -344.75078 2.3956877 -3.1359496 1.4230157 8.8999969 -344.75078 0 1539500 -344.75078 -344.75078 0.70065722 -2.8583332 1.6232357 3.3370692 -344.75078 0 1539600 -344.75078 -344.75078 0.0097668598 0.31679711 0.11718867 -0.4046852 -344.75078 0 1539700 -344.75078 -344.75078 0.074614731 0.092791183 0.0089078935 0.12214511 -344.75078 0 1539751 -344.75078 -344.75078 -0.011229895 0.0031819264 -0.073227765 0.036356155 -344.75078 0 Loop time of 10.5984 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 = -344.749298817 -344.75078006 -344.75078006 Force two-norm initial, final = 0.735723 0.000110981 Force max component initial, final = 0.564109 8.9844e-05 Final line search alpha, max atom move = 1 8.9844e-05 Iterations, force evaluations = 489 978 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.4583 | 9.4583 | 9.4583 | 0.0 | 89.24 Neigh | 0.45589 | 0.45589 | 0.45589 | 0.0 | 4.30 Comm | 0.17043 | 0.17043 | 0.17043 | 0.0 | 1.61 Output | 0.0002141 | 0.0002141 | 0.0002141 | 0.0 | 0.00 Modify | 0.00099468 | 0.00099468 | 0.00099468 | 0.0 | 0.01 Other | | 0.5125 | | | 4.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5878 ave 5878 max 5878 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35866 ave 35866 max 35866 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35866 Ave neighs/atom = 309.19 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 : 1539751 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1539751 -344.78584 -344.78584 -56.624661 225.5806 -161.07457 -234.38001 -344.78584 0 1539800 -344.78628 -344.78628 -2.0607781 2.1790985 -0.39532405 -7.9661088 -344.78628 0 1539900 -344.7863 -344.7863 -3.4637676 -2.3359462 -3.3995524 -4.6558042 -344.7863 0 1540000 -344.7863 -344.7863 1.5049214 -0.47426063 1.1222607 3.8667643 -344.7863 0 1540100 -344.7863 -344.7863 -1.892408 -2.9556818 -2.9763226 0.25478038 -344.7863 0 1540200 -344.7863 -344.7863 0.98966802 1.0949384 1.3229206 0.55114508 -344.7863 0 1540300 -344.7863 -344.7863 0.020077183 0.018875251 0.015431662 0.025924635 -344.7863 0 1540400 -344.7863 -344.7863 -0.00038531021 -0.0011694205 0.00039653989 -0.00038305006 -344.7863 0 1540500 -344.7863 -344.7863 -4.5817249e-07 -1.2278766e-05 3.0326565e-05 -1.9422316e-05 -344.7863 0 1540600 -344.7863 -344.7863 2.8957973e-09 6.3545168e-09 -9.6907274e-09 1.2023603e-08 -344.7863 0 1540700 -344.7863 -344.7863 -8.3968943e-09 2.8013879e-09 -2.578951e-09 -2.541312e-08 -344.7863 0 1540754 -344.7863 -344.7863 -8.9837967e-11 3.5048007e-10 5.4069629e-10 -1.1606903e-09 -344.7863 0 Loop time of 21.087 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 = -344.785838954 -344.78630214 -344.78630214 Force two-norm initial, final = 0.454592 2.56296e-12 Force max component initial, final = 0.287519 1.42391e-12 Final line search alpha, max atom move = 1 1.42391e-12 Iterations, force evaluations = 1003 2006 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.422 | 19.422 | 19.422 | 0.0 | 92.10 Neigh | 0.41365 | 0.41365 | 0.41365 | 0.0 | 1.96 Comm | 0.22111 | 0.22111 | 0.22111 | 0.0 | 1.05 Output | 0.0003686 | 0.0003686 | 0.0003686 | 0.0 | 0.00 Modify | 0.0020838 | 0.0020838 | 0.0020838 | 0.0 | 0.01 Other | | 1.028 | | | 4.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5879 ave 5879 max 5879 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35850 ave 35850 max 35850 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35850 Ave neighs/atom = 309.052 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 : 1540754 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1540754 -344.78229 -344.78229 7.1601622 123.9235 -131.90253 29.459521 -344.78229 0 1540800 -344.78235 -344.78235 2.4679587 1.7755207 6.5757858 -0.94743038 -344.78235 0 1540900 -344.78236 -344.78236 -0.61376675 -0.12276454 -0.54144246 -1.1770932 -344.78236 0 1541000 -344.78236 -344.78236 -0.047652276 0.72693348 1.0788199 -1.9487102 -344.78236 0 1541100 -344.78236 -344.78236 0.26481902 0.30018586 0.095202189 0.399069 -344.78236 0 1541200 -344.78236 -344.78236 0.64160236 0.7036929 0.62422238 0.59689181 -344.78236 0 1541300 -344.78236 -344.78236 -0.0040330167 -0.0035286208 -0.01236023 0.0037898012 -344.78236 0 1541400 -344.78236 -344.78236 0.014794563 0.00900492 0.015209421 0.020169349 -344.78236 0 1541500 -344.78236 -344.78236 -1.8588916e-06 -7.8727549e-06 -2.8698544e-05 3.0994625e-05 -344.78236 0 1541587 -344.78236 -344.78236 1.9305996e-08 -5.9702717e-08 4.2814121e-08 7.4806583e-08 -344.78236 0 Loop time of 17.2964 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 = -344.782289729 -344.782359428 -344.782359428 Force two-norm initial, final = 0.227096 1.30501e-10 Force max component initial, final = 0.161796 9.17597e-11 Final line search alpha, max atom move = 1 9.17597e-11 Iterations, force evaluations = 833 1666 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.913 | 15.913 | 15.913 | 0.0 | 92.00 Neigh | 0.19856 | 0.19856 | 0.19856 | 0.0 | 1.15 Comm | 0.33027 | 0.33027 | 0.33027 | 0.0 | 1.91 Output | 0.00030494 | 0.00030494 | 0.00030494 | 0.0 | 0.00 Modify | 0.022161 | 0.022161 | 0.022161 | 0.0 | 0.13 Other | | 0.832 | | | 4.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5880 ave 5880 max 5880 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35842 ave 35842 max 35842 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35842 Ave neighs/atom = 308.983 Neighbor list builds = 24 Dangerous builds = 12 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1541587 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1541587 -344.7363 -344.7363 86.262658 15.456922 -86.484891 329.81594 -344.7363 0 1541600 -344.73684 -344.73684 -23.164153 62.994741 -139.45446 6.9672595 -344.73684 0 1541700 -344.73698 -344.73698 -5.380183 -4.0140055 -10.413339 -1.7132045 -344.73698 0 1541800 -344.73698 -344.73698 -0.18900254 0.13615604 0.38639967 -1.0895633 -344.73698 0 1541900 -344.73698 -344.73698 0.83818895 1.2023623 0.47325193 0.83895262 -344.73698 0 1542000 -344.73698 -344.73698 0.02193005 0.026866499 0.21061636 -0.17169271 -344.73698 0 1542100 -344.73698 -344.73698 0.00093508848 0.00029651766 0.00082950305 0.0016792447 -344.73698 0 1542200 -344.73698 -344.73698 2.6198628e-05 7.0060985e-05 -8.4981756e-05 9.3516656e-05 -344.73698 0 1542219 -344.73698 -344.73698 -2.8856751e-05 -9.3319359e-05 -1.6988459e-05 2.3737565e-05 -344.73698 0 Loop time of 13.6336 on 1 procs for 632 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -344.736295927 -344.736981313 -344.736981313 Force two-norm initial, final = 0.4348 1.26636e-07 Force max component initial, final = 0.404566 1.14481e-07 Final line search alpha, max atom move = 1 1.14481e-07 Iterations, force evaluations = 632 1264 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.959 | 11.959 | 11.959 | 0.0 | 87.72 Neigh | 0.60856 | 0.60856 | 0.60856 | 0.0 | 4.46 Comm | 0.306 | 0.306 | 0.306 | 0.0 | 2.24 Output | 0.00027275 | 0.00027275 | 0.00027275 | 0.0 | 0.00 Modify | 0.001344 | 0.001344 | 0.001344 | 0.0 | 0.01 Other | | 0.7585 | | | 5.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5881 ave 5881 max 5881 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35838 ave 35838 max 35838 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35838 Ave neighs/atom = 308.948 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 : 1542219 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1542219 -344.65166 -344.65166 139.65422 -115.92819 -50.452892 585.34375 -344.65166 0 1542300 -344.6538 -344.6538 5.718851 -23.19815 32.38848 7.9662231 -344.6538 0 1542400 -344.65382 -344.65382 -0.097836912 -1.8633126 0.81494636 0.7548555 -344.65382 0 1542500 -344.65382 -344.65382 0.77852759 0.18182638 2.5420291 -0.38827267 -344.65382 0 1542600 -344.65382 -344.65382 0.63237065 0.50423988 0.48235307 0.910519 -344.65382 0 1542700 -344.65382 -344.65382 -0.10696996 0.046626071 -0.25384542 -0.11369053 -344.65382 0 1542800 -344.65382 -344.65382 -0.0028312743 -0.022818017 -0.021348524 0.035672718 -344.65382 0 1542900 -344.65382 -344.65382 5.9350164e-05 -0.00052046341 -4.6571051e-05 0.00074508495 -344.65382 0 1543000 -344.65382 -344.65382 -2.857678e-07 -4.7726548e-07 -1.70675e-07 -2.0936291e-07 -344.65382 0 1543046 -344.65382 -344.65382 -2.1210739e-08 -2.6582442e-08 -1.6070236e-08 -2.097954e-08 -344.65382 0 Loop time of 17.6837 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 = -344.651662474 -344.653817731 -344.653817731 Force two-norm initial, final = 0.764593 6.22734e-11 Force max component initial, final = 0.71807 3.26189e-11 Final line search alpha, max atom move = 1 3.26189e-11 Iterations, force evaluations = 827 1654 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.88 | 15.88 | 15.88 | 0.0 | 89.80 Neigh | 0.47201 | 0.47201 | 0.47201 | 0.0 | 2.67 Comm | 0.34673 | 0.34673 | 0.34673 | 0.0 | 1.96 Output | 0.00029898 | 0.00029898 | 0.00029898 | 0.0 | 0.00 Modify | 0.0017345 | 0.0017345 | 0.0017345 | 0.0 | 0.01 Other | | 0.9829 | | | 5.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5890 ave 5890 max 5890 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35846 ave 35846 max 35846 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35846 Ave neighs/atom = 309.017 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 : 1543046 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1543046 -344.537 -344.537 194.03948 -214.67255 -22.526734 819.31772 -344.537 0 1543100 -344.54093 -344.54093 -17.168109 -39.77665 -19.314688 7.5870114 -344.54093 0 1543200 -344.54107 -344.54107 0.16851613 -2.2831695 2.207086 0.5816319 -344.54107 0 1543300 -344.54108 -344.54108 0.45337119 0.30541521 0.70485672 0.34984164 -344.54108 0 1543400 -344.54108 -344.54108 0.78628066 1.3929463 0.17266275 0.79323289 -344.54108 0 1543500 -344.54108 -344.54108 -0.24551734 -0.3241588 -0.1765304 -0.23586282 -344.54108 0 1543519 -344.54108 -344.54108 1.3109251e-05 -0.018235363 -0.014550298 0.03282499 -344.54108 0 Loop time of 10.3946 on 1 procs for 473 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -344.537001679 -344.541077912 -344.541077912 Force two-norm initial, final = 1.07942 8.71927e-05 Force max component initial, final = 1.00525 4.0268e-05 Final line search alpha, max atom move = 1 4.0268e-05 Iterations, force evaluations = 473 946 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.8673 | 8.8673 | 8.8673 | 0.0 | 85.31 Neigh | 0.74839 | 0.74839 | 0.74839 | 0.0 | 7.20 Comm | 0.2484 | 0.2484 | 0.2484 | 0.0 | 2.39 Output | 0.00021315 | 0.00021315 | 0.00021315 | 0.0 | 0.00 Modify | 0.00097418 | 0.00097418 | 0.00097418 | 0.0 | 0.01 Other | | 0.5293 | | | 5.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5890 ave 5890 max 5890 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35842 ave 35842 max 35842 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35842 Ave neighs/atom = 308.983 Neighbor list builds = 94 Dangerous builds = 58 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1543519 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1543519 -344.4035 -344.4035 234.20222 -284.02218 7.1719355 979.45691 -344.4035 0 1543600 -344.40894 -344.40894 -28.666247 -43.882724 -0.1374651 -41.978551 -344.40894 0 1543700 -344.40904 -344.40904 -4.104123 0.049298906 -5.5871466 -6.7745213 -344.40904 0 1543800 -344.40904 -344.40904 0.14089917 0.67391837 0.44642669 -0.69764754 -344.40904 0 1543900 -344.40904 -344.40904 0.31685608 0.31403668 -0.064750565 0.70128212 -344.40904 0 1544000 -344.40904 -344.40904 0.15005679 0.1226488 0.012371672 0.3151499 -344.40904 0 1544100 -344.40904 -344.40904 -0.056499743 -0.039419178 0.010102828 -0.14018288 -344.40904 0 1544200 -344.40904 -344.40904 0.34555006 0.35492215 0.48362669 0.19810135 -344.40904 0 1544300 -344.40904 -344.40904 0.014113454 0.0019949627 0.027484865 0.012860535 -344.40904 0 1544400 -344.40904 -344.40904 2.6767534e-05 3.310915e-05 1.6080328e-05 3.1113122e-05 -344.40904 0 1544500 -344.40904 -344.40904 -1.9995656e-08 -5.9914804e-08 7.8549227e-08 -7.862139e-08 -344.40904 0 1544502 -344.40904 -344.40904 -7.5585282e-08 1.4864493e-06 -4.4260797e-07 -1.2705972e-06 -344.40904 0 Loop time of 21.224 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 = -344.403495934 -344.409041448 -344.409041448 Force two-norm initial, final = 1.29783 2.46893e-09 Force max component initial, final = 1.20199 1.82506e-09 Final line search alpha, max atom move = 1 1.82506e-09 Iterations, force evaluations = 983 1966 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.858 | 18.858 | 18.858 | 0.0 | 88.85 Neigh | 0.88928 | 0.88928 | 0.88928 | 0.0 | 4.19 Comm | 0.49193 | 0.49193 | 0.49193 | 0.0 | 2.32 Output | 0.00039744 | 0.00039744 | 0.00039744 | 0.0 | 0.00 Modify | 0.0020511 | 0.0020511 | 0.0020511 | 0.0 | 0.01 Other | | 0.9821 | | | 4.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5898 ave 5898 max 5898 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35842 ave 35842 max 35842 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35842 Ave neighs/atom = 308.983 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 : 1544502 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1544502 -344.26207 -344.26207 245.62854 -339.55529 29.818065 1046.6228 -344.26207 0 1544600 -344.2683 -344.2683 -6.7319328 -10.965086 -6.1411126 -3.0895995 -344.2683 0 1544700 -344.26834 -344.26834 3.8487722 0.84390342 2.7545218 7.9478915 -344.26834 0 1544800 -344.26834 -344.26834 0.73800548 -0.38934249 0.5271265 2.0762324 -344.26834 0 1544900 -344.26834 -344.26834 -0.42861147 0.1130855 -0.42569734 -0.97322256 -344.26834 0 1545000 -344.26834 -344.26834 0.17677097 0.32125248 0.44143521 -0.23237478 -344.26834 0 1545100 -344.26834 -344.26834 0.13778911 0.75040952 0.31972648 -0.65676866 -344.26834 0 1545200 -344.26834 -344.26834 -0.080378007 -0.048530671 0.29854231 -0.49114566 -344.26834 0 1545300 -344.26834 -344.26834 -0.0079075004 -0.039528926 0.01286923 0.0029371952 -344.26834 0 1545400 -344.26834 -344.26834 -0.00046837376 -0.00047295771 -0.00030455523 -0.00062760835 -344.26834 0 1545500 -344.26834 -344.26834 -6.1164611e-07 -6.2801284e-07 -5.338206e-07 -6.7310489e-07 -344.26834 0 1545600 -344.26834 -344.26834 -9.6217372e-07 1.9014618e-07 -8.7917649e-07 -2.1974908e-06 -344.26834 0 1545639 -344.26834 -344.26834 -3.873275e-10 1.5047949e-09 -1.9248267e-08 1.6581489e-08 -344.26834 0 Loop time of 24.4742 on 1 procs for 1137 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -344.262074324 -344.268339177 -344.268339177 Force two-norm initial, final = 1.40038 3.4747e-11 Force max component initial, final = 1.28474 2.36319e-11 Final line search alpha, max atom move = 1 2.36319e-11 Iterations, force evaluations = 1137 2274 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.737 | 21.737 | 21.737 | 0.0 | 88.81 Neigh | 1.077 | 1.077 | 1.077 | 0.0 | 4.40 Comm | 0.44508 | 0.44508 | 0.44508 | 0.0 | 1.82 Output | 0.00043917 | 0.00043917 | 0.00043917 | 0.0 | 0.00 Modify | 0.0024664 | 0.0024664 | 0.0024664 | 0.0 | 0.01 Other | | 1.212 | | | 4.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5890 ave 5890 max 5890 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35838 ave 35838 max 35838 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35838 Ave neighs/atom = 308.948 Neighbor list builds = 160 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 : 1545639 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1545639 -344.12234 -344.12234 246.42448 -358.84035 42.269089 1055.8447 -344.12234 0 1545700 -344.12842 -344.12842 -13.452571 -24.590778 7.3689286 -23.135863 -344.12842 0 1545800 -344.12856 -344.12856 -0.12680244 -0.51590319 0.88917966 -0.75368378 -344.12856 0 1545900 -344.12856 -344.12856 0.031818786 0.030189162 0.036098297 0.029168899 -344.12856 0 1546000 -344.12856 -344.12856 0.032343008 -0.06350696 0.25478201 -0.094246026 -344.12856 0 1546027 -344.12856 -344.12856 -0.0044252049 0.0034405933 -0.045164875 0.028448667 -344.12856 0 Loop time of 8.61652 on 1 procs for 388 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -344.122342958 -344.128561083 -344.128561083 Force two-norm initial, final = 1.41867 0.000103297 Force max component initial, final = 1.29642 5.54665e-05 Final line search alpha, max atom move = 1 5.54665e-05 Iterations, force evaluations = 388 776 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.2865 | 7.2865 | 7.2865 | 0.0 | 84.56 Neigh | 0.62056 | 0.62056 | 0.62056 | 0.0 | 7.20 Comm | 0.18995 | 0.18995 | 0.18995 | 0.0 | 2.20 Output | 0.00018287 | 0.00018287 | 0.00018287 | 0.0 | 0.00 Modify | 0.00082564 | 0.00082564 | 0.00082564 | 0.0 | 0.01 Other | | 0.5185 | | | 6.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5890 ave 5890 max 5890 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35823 ave 35823 max 35823 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35823 Ave neighs/atom = 308.819 Neighbor list builds = 85 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 : 1546027 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1546027 -343.99169 -343.99169 227.12646 -354.62179 45.729483 990.27169 -343.99169 0 1546100 -343.99705 -343.99705 -31.737453 -87.082847 -4.4284033 -3.7011099 -343.99705 0 1546200 -343.99718 -343.99718 -1.2201189 -1.8888805 -1.665313 -0.10616333 -343.99718 0 1546300 -343.99718 -343.99718 1.4029644 -0.19577468 0.14849423 4.2561736 -343.99718 0 1546400 -343.99718 -343.99718 0.3078117 0.45478242 0.44331789 0.025334792 -343.99718 0 1546500 -343.99718 -343.99718 0.0070703218 0.078714296 0.084513859 -0.14201719 -343.99718 0 1546600 -343.99718 -343.99718 0.035888148 0.09292818 0.022279276 -0.0075430104 -343.99718 0 1546700 -343.99718 -343.99718 -0.057430342 -0.080801239 -0.067517817 -0.023971969 -343.99718 0 1546800 -343.99718 -343.99718 -4.9848107e-06 -0.00030046882 0.0006238087 -0.00033829431 -343.99718 0 1546900 -343.99718 -343.99718 3.3832663e-05 8.1607298e-06 3.5526222e-05 5.7811038e-05 -343.99718 0 1547000 -343.99718 -343.99718 1.9580923e-07 3.6736548e-07 9.5599578e-08 1.2446263e-07 -343.99718 0 1547100 -343.99718 -343.99718 1.1654649e-08 1.6197065e-08 1.1504352e-08 7.2625303e-09 -343.99718 0 1547147 -343.99718 -343.99718 -2.6618112e-08 8.7979249e-08 -1.1063488e-07 -5.7198703e-08 -343.99718 0 Loop time of 23.7319 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 = -343.991690708 -343.997183145 -343.997183145 Force two-norm initial, final = 1.33847 1.89124e-10 Force max component initial, final = 1.21626 1.35908e-10 Final line search alpha, max atom move = 1 1.35908e-10 Iterations, force evaluations = 1120 2240 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.416 | 21.416 | 21.416 | 0.0 | 90.24 Neigh | 0.68826 | 0.68826 | 0.68826 | 0.0 | 2.90 Comm | 0.39034 | 0.39034 | 0.39034 | 0.0 | 1.64 Output | 0.00042677 | 0.00042677 | 0.00042677 | 0.0 | 0.00 Modify | 0.022697 | 0.022697 | 0.022697 | 0.0 | 0.10 Other | | 1.214 | | | 5.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5881 ave 5881 max 5881 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35803 ave 35803 max 35803 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35803 Ave neighs/atom = 308.647 Neighbor list builds = 103 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 : 1547147 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1547147 -343.8757 -343.8757 198.67292 -337.0031 45.13017 887.89169 -343.8757 0 1547200 -343.87987 -343.87987 -12.549881 -7.673892 -3.3880275 -26.587723 -343.87987 0 1547300 -343.88002 -343.88002 -5.6790931 -17.027792 -3.4148851 3.4053977 -343.88002 0 1547400 -343.88004 -343.88004 0.94402421 0.28769546 1.4671484 1.0772288 -343.88004 0 1547500 -343.88004 -343.88004 -0.084742577 -1.4305911 0.74622018 0.43014318 -343.88004 0 1547600 -343.88004 -343.88004 0.10579154 0.019721861 0.15203194 0.14562082 -343.88004 0 1547700 -343.88004 -343.88004 0.0023198374 0.012355455 0.020135621 -0.025531563 -343.88004 0 1547761 -343.88004 -343.88004 0.00020127171 0.0002920526 0.0001808854 0.00013087714 -343.88004 0 Loop time of 13.4257 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 = -343.875699601 -343.880037399 -343.880037399 Force two-norm initial, final = 1.20792 4.9985e-07 Force max component initial, final = 1.09082 3.58957e-07 Final line search alpha, max atom move = 1 3.58957e-07 Iterations, force evaluations = 614 1228 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.702 | 11.702 | 11.702 | 0.0 | 87.16 Neigh | 0.69081 | 0.69081 | 0.69081 | 0.0 | 5.15 Comm | 0.37735 | 0.37735 | 0.37735 | 0.0 | 2.81 Output | 0.0002439 | 0.0002439 | 0.0002439 | 0.0 | 0.00 Modify | 0.021626 | 0.021626 | 0.021626 | 0.0 | 0.16 Other | | 0.6336 | | | 4.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5880 ave 5880 max 5880 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35779 ave 35779 max 35779 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35779 Ave neighs/atom = 308.44 Neighbor list builds = 118 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 : 1547761 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1547761 -343.77812 -343.77812 181.50521 -269.43193 43.785852 770.16171 -343.77812 0 1547800 -343.78111 -343.78111 -24.914578 4.0679802 -71.571884 -7.2398317 -343.78111 0 1547900 -343.78127 -343.78127 -3.9047796 -10.417079 -13.890474 12.593214 -343.78127 0 1548000 -343.78127 -343.78127 -2.3418138 -3.4668433 -2.4765174 -1.0820807 -343.78127 0 1548100 -343.78127 -343.78127 0.022444307 0.26096988 0.63919597 -0.83283293 -343.78127 0 1548200 -343.78127 -343.78127 0.12922696 0.0042179621 0.024097322 0.35936561 -343.78127 0 1548300 -343.78127 -343.78127 -0.018372649 -0.11051637 -0.033123021 0.088521443 -343.78127 0 1548400 -343.78127 -343.78127 0.15519041 0.20246286 0.17379984 0.089308536 -343.78127 0 1548500 -343.78127 -343.78127 -0.26180862 -0.081956367 -0.55386306 -0.14960644 -343.78127 0 1548600 -343.78127 -343.78127 -0.070619188 -0.075633693 -0.14206738 0.0058435073 -343.78127 0 1548700 -343.78127 -343.78127 -0.0078584781 -0.01118268 -0.010838436 -0.0015543187 -343.78127 0 1548800 -343.78127 -343.78127 -0.01167625 -0.025156105 -0.013094066 0.0032214221 -343.78127 0 1548900 -343.78127 -343.78127 -3.3869358e-05 -4.4694537e-05 -4.279032e-05 -1.4123216e-05 -343.78127 0 1549000 -343.78127 -343.78127 3.0143087e-08 5.1728019e-08 2.19756e-08 1.6725643e-08 -343.78127 0 1549100 -343.78127 -343.78127 -6.4467765e-10 1.5844939e-09 -2.9564717e-09 -5.6205523e-10 -343.78127 0 1549162 -343.78127 -343.78127 1.8005112e-09 1.2743624e-09 9.156626e-10 3.2115086e-09 -343.78127 0 Loop time of 29.815 on 1 procs for 1401 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 = -343.778121643 -343.781273922 -343.781273922 Force two-norm initial, final = 1.03732 4.63262e-12 Force max component initial, final = 0.946415 3.94619e-12 Final line search alpha, max atom move = 1 3.94619e-12 Iterations, force evaluations = 1401 2802 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.994 | 26.994 | 26.994 | 0.0 | 90.54 Neigh | 0.83795 | 0.83795 | 0.83795 | 0.0 | 2.81 Comm | 0.60858 | 0.60858 | 0.60858 | 0.0 | 2.04 Output | 0.020937 | 0.020937 | 0.020937 | 0.0 | 0.07 Modify | 0.0029271 | 0.0029271 | 0.0029271 | 0.0 | 0.01 Other | | 1.351 | | | 4.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5732 ave 5732 max 5732 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35790 ave 35790 max 35790 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35790 Ave neighs/atom = 308.534 Neighbor list builds = 111 Dangerous builds = 69 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1549162 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1549162 -343.70176 -343.70176 130.74314 -228.45112 19.3894 601.29114 -343.70176 0 1549200 -343.70359 -343.70359 9.0893955 -29.671916 46.704909 10.235194 -343.70359 0 1549300 -343.70368 -343.70368 -1.2828843 -2.8589279 -4.0098159 3.0200908 -343.70368 0 1549400 -343.70369 -343.70369 -0.22251451 -0.1288502 -0.25876122 -0.27993212 -343.70369 0 1549500 -343.70369 -343.70369 0.04254147 -0.11536043 -0.22968688 0.47267172 -343.70369 0 1549600 -343.70369 -343.70369 0.10785793 -0.043131601 0.056506753 0.31019865 -343.70369 0 1549700 -343.70369 -343.70369 -0.24251368 -0.28927575 -0.21565893 -0.22260637 -343.70369 0 1549800 -343.70369 -343.70369 -0.08764822 -0.099929951 -0.11356165 -0.049453058 -343.70369 0 1549900 -343.70369 -343.70369 0.0031598999 0.010123487 0.067851544 -0.068495331 -343.70369 0 1550000 -343.70369 -343.70369 -7.1551408e-06 -3.9319772e-05 -2.6049697e-06 2.045932e-05 -343.70369 0 1550100 -343.70369 -343.70369 2.562601e-07 1.6349079e-07 9.0849171e-07 -3.0320221e-07 -343.70369 0 1550133 -343.70369 -343.70369 1.0968421e-08 9.39395e-09 2.3315591e-09 2.1179755e-08 -343.70369 0 Loop time of 21.6544 on 1 procs for 971 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 = -343.701757695 -343.703685464 -343.703685464 Force two-norm initial, final = 0.81666 5.39744e-11 Force max component initial, final = 0.739065 2.60311e-11 Final line search alpha, max atom move = 1 2.60311e-11 Iterations, force evaluations = 971 1942 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.736 | 19.736 | 19.736 | 0.0 | 91.14 Neigh | 0.46644 | 0.46644 | 0.46644 | 0.0 | 2.15 Comm | 0.48203 | 0.48203 | 0.48203 | 0.0 | 2.23 Output | 0.0003953 | 0.0003953 | 0.0003953 | 0.0 | 0.00 Modify | 0.002141 | 0.002141 | 0.002141 | 0.0 | 0.01 Other | | 0.9673 | | | 4.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5886 ave 5886 max 5886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35758 ave 35758 max 35758 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35758 Ave neighs/atom = 308.259 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 : 1550133 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1550133 -343.64813 -343.64813 95.690203 -156.42759 18.954094 424.5441 -343.64813 0 1550200 -343.64909 -343.64909 11.42827 5.1854919 11.99698 17.102337 -343.64909 0 1550300 -343.6491 -343.6491 -0.53886882 -0.25707479 0.51493176 -1.8744634 -343.6491 0 1550400 -343.6491 -343.6491 -0.29026925 -0.25120978 -0.23907839 -0.38051959 -343.6491 0 1550500 -343.6491 -343.6491 0.0017214984 0.011127668 0.013772419 -0.019735592 -343.6491 0 1550591 -343.6491 -343.6491 0.0019935078 -0.037899691 0.03542183 0.0084583844 -343.6491 0 Loop time of 10.2784 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 = energy tolerance Energy initial, next-to-last, final = -343.648129906 -343.649103743 -343.649103743 Force two-norm initial, final = 0.574899 6.9072e-05 Force max component initial, final = 0.52191 4.6601e-05 Final line search alpha, max atom move = 1 4.6601e-05 Iterations, force evaluations = 458 916 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.0917 | 9.0917 | 9.0917 | 0.0 | 88.45 Neigh | 0.37138 | 0.37138 | 0.37138 | 0.0 | 3.61 Comm | 0.10733 | 0.10733 | 0.10733 | 0.0 | 1.04 Output | 0.00015283 | 0.00015283 | 0.00015283 | 0.0 | 0.00 Modify | 0.00096083 | 0.00096083 | 0.00096083 | 0.0 | 0.01 Other | | 0.7069 | | | 6.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5886 ave 5886 max 5886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35750 ave 35750 max 35750 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35750 Ave neighs/atom = 308.19 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 : 1550591 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1550591 -343.61816 -343.61816 52.599256 -90.388283 13.863969 234.32208 -343.61816 0 1550600 -343.6184 -343.6184 19.938565 -60.446252 100.313 19.948945 -343.6184 0 1550700 -343.61848 -343.61848 0.10205928 -0.48560999 -0.0060792685 0.79786708 -343.61848 0 1550800 -343.61848 -343.61848 0.22523749 -0.84787604 -0.5857779 2.1093664 -343.61848 0 1550900 -343.61848 -343.61848 0.10892493 0.0808275 0.076183219 0.16976407 -343.61848 0 1551000 -343.61848 -343.61848 -0.0086630875 0.0047793576 -0.060823301 0.030054681 -343.61848 0 1551100 -343.61848 -343.61848 -0.0038376135 -0.021766401 0.0010772475 0.0091763135 -343.61848 0 1551200 -343.61848 -343.61848 -6.5586022e-05 0.0054871928 -0.0048143812 -0.00086956962 -343.61848 0 1551300 -343.61848 -343.61848 2.0270952e-06 6.415081e-05 -8.794783e-05 2.9878305e-05 -343.61848 0 1551382 -343.61848 -343.61848 -6.9837661e-07 -6.3718428e-07 -9.1529385e-07 -5.426517e-07 -343.61848 0 Loop time of 17.3747 on 1 procs for 791 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 = -343.618163106 -343.618478904 -343.618478904 Force two-norm initial, final = 0.319848 1.52722e-09 Force max component initial, final = 0.288099 1.12541e-09 Final line search alpha, max atom move = 1 1.12541e-09 Iterations, force evaluations = 791 1582 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.675 | 15.675 | 15.675 | 0.0 | 90.22 Neigh | 0.20342 | 0.20342 | 0.20342 | 0.0 | 1.17 Comm | 0.41921 | 0.41921 | 0.41921 | 0.0 | 2.41 Output | 0.00029945 | 0.00029945 | 0.00029945 | 0.0 | 0.00 Modify | 0.022686 | 0.022686 | 0.022686 | 0.0 | 0.13 Other | | 1.054 | | | 6.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5886 ave 5886 max 5886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35750 ave 35750 max 35750 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35750 Ave neighs/atom = 308.19 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 : 1551382 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1551382 -343.61234 -343.61234 13.017346 -11.394141 3.402465 47.043715 -343.61234 0 1551400 -343.61236 -343.61236 -0.91558095 -1.4720759 -3.3860585 2.1113916 -343.61236 0 1551500 -343.61236 -343.61236 0.51180659 0.39115709 0.41721972 0.72704296 -343.61236 0 1551600 -343.61236 -343.61236 -0.078994322 -0.083609259 -0.39930731 0.24593361 -343.61236 0 1551700 -343.61236 -343.61236 0.34763827 0.29673057 0.19821889 0.54796536 -343.61236 0 1551800 -343.61236 -343.61236 -0.12498829 -0.077035027 -0.031637074 -0.26629276 -343.61236 0 1551900 -343.61236 -343.61236 0.013953889 0.10664243 -0.0031694559 -0.061611311 -343.61236 0 1551982 -343.61236 -343.61236 0.058981542 0.022815515 0.11289047 0.041238639 -343.61236 0 Loop time of 13.0406 on 1 procs for 600 steps with 116 atoms 96.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.612336899 -343.612364491 -343.612364491 Force two-norm initial, final = 0.0643292 0.000154915 Force max component initial, final = 0.0578444 0.000138811 Final line search alpha, max atom move = 1 0.000138811 Iterations, force evaluations = 600 1200 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.98 | 11.98 | 11.98 | 0.0 | 91.86 Neigh | 0.096021 | 0.096021 | 0.096021 | 0.0 | 0.74 Comm | 0.31598 | 0.31598 | 0.31598 | 0.0 | 2.42 Output | 0.00021505 | 0.00021505 | 0.00021505 | 0.0 | 0.00 Modify | 0.0012822 | 0.0012822 | 0.0012822 | 0.0 | 0.01 Other | | 0.6476 | | | 4.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5877 ave 5877 max 5877 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35750 ave 35750 max 35750 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35750 Ave neighs/atom = 308.19 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 : 1551982 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1551982 -343.63068 -343.63068 -40.952045 48.755439 -15.962658 -155.64892 -343.63068 0 1552000 -343.63078 -343.63078 -0.3348036 31.800567 -23.528003 -9.2769748 -343.63078 0 1552100 -343.63081 -343.63081 1.2551345 0.97929612 1.3037062 1.4824013 -343.63081 0 1552200 -343.63081 -343.63081 -1.3697069 -0.82432649 -2.4103252 -0.87446897 -343.63081 0 1552300 -343.63081 -343.63081 -0.53644269 -0.59164108 -0.39868857 -0.61899843 -343.63081 0 1552400 -343.63081 -343.63081 0.10242141 0.095138215 0.032542896 0.17958312 -343.63081 0 1552500 -343.63081 -343.63081 0.022305272 0.060393625 0.057081665 -0.050559473 -343.63081 0 1552600 -343.63081 -343.63081 -0.14105976 -0.2121723 -0.20587122 -0.0051357709 -343.63081 0 1552700 -343.63081 -343.63081 0.019345766 0.011147209 0.022288628 0.024601461 -343.63081 0 1552756 -343.63081 -343.63081 -0.0057010755 -0.011294902 -0.0057358715 -7.2452815e-05 -343.63081 0 Loop time of 17.1478 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 = -343.630676227 -343.630808176 -343.630808176 Force two-norm initial, final = 0.207865 1.62636e-05 Force max component initial, final = 0.191387 1.38872e-05 Final line search alpha, max atom move = 1 1.38872e-05 Iterations, force evaluations = 774 1548 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.598 | 15.598 | 15.598 | 0.0 | 90.96 Neigh | 0.32544 | 0.32544 | 0.32544 | 0.0 | 1.90 Comm | 0.25836 | 0.25836 | 0.25836 | 0.0 | 1.51 Output | 0.00028706 | 0.00028706 | 0.00028706 | 0.0 | 0.00 Modify | 0.042372 | 0.042372 | 0.042372 | 0.0 | 0.25 Other | | 0.9232 | | | 5.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5877 ave 5877 max 5877 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35738 ave 35738 max 35738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35738 Ave neighs/atom = 308.086 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 : 1552756 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1552756 -343.67311 -343.67311 -81.537452 111.76889 -26.525625 -329.85562 -343.67311 0 1552800 -343.67367 -343.67367 -37.601069 -32.638613 -53.143131 -27.021463 -343.67367 0 1552900 -343.6737 -343.6737 -1.0237855 -0.88426991 0.072537598 -2.2596241 -343.6737 0 1553000 -343.6737 -343.6737 1.4730345 0.30485105 1.5371001 2.5771524 -343.6737 0 1553100 -343.6737 -343.6737 1.8514797 1.4114639 2.6830669 1.4599084 -343.6737 0 1553200 -343.6737 -343.6737 -0.081795308 -0.12095157 -0.43320867 0.30877432 -343.6737 0 1553300 -343.6737 -343.6737 0.011708266 -0.068421345 0.14124135 -0.037695204 -343.6737 0 1553400 -343.6737 -343.6737 -0.0066032733 0.15456895 -0.10815803 -0.066220745 -343.6737 0 1553500 -343.6737 -343.6737 -0.020896039 -0.083338642 -0.028580258 0.049230783 -343.6737 0 1553600 -343.6737 -343.6737 -0.0013904809 0.00067557418 0.0041065568 -0.0089535736 -343.6737 0 1553652 -343.6737 -343.6737 -0.010323878 -0.024641013 -0.011980953 0.0056503322 -343.6737 0 Loop time of 20.3261 on 1 procs for 896 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 = -343.673106772 -343.673704381 -343.673704381 Force two-norm initial, final = 0.443313 3.50301e-05 Force max component initial, final = 0.405572 3.02923e-05 Final line search alpha, max atom move = 1 3.02923e-05 Iterations, force evaluations = 896 1792 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.159 | 18.159 | 18.159 | 0.0 | 89.34 Neigh | 0.76923 | 0.76923 | 0.76923 | 0.0 | 3.78 Comm | 0.36077 | 0.36077 | 0.36077 | 0.0 | 1.77 Output | 0.00042224 | 0.00042224 | 0.00042224 | 0.0 | 0.00 Modify | 0.022695 | 0.022695 | 0.022695 | 0.0 | 0.11 Other | | 1.014 | | | 4.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5869 ave 5869 max 5869 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35750 ave 35750 max 35750 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35750 Ave neighs/atom = 308.19 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 : 1553652 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1553652 -343.73859 -343.73859 -108.24867 184.79766 -14.122321 -495.42134 -343.73859 0 1553700 -343.7399 -343.7399 1.6115398 -25.956256 22.40016 8.3907153 -343.7399 0 1553800 -343.73996 -343.73996 1.4564139 -2.2929723 8.6908252 -2.0286113 -343.73996 0 1553900 -343.73997 -343.73997 -0.297568 -0.54737402 0.10806299 -0.45339296 -343.73997 0 1554000 -343.73997 -343.73997 0.04717626 -0.14598173 -0.088038011 0.37554852 -343.73997 0 1554100 -343.73997 -343.73997 0.32992735 0.41548475 0.37891465 0.19538266 -343.73997 0 1554200 -343.73997 -343.73997 -0.18841157 -0.50595587 -0.29883979 0.23956096 -343.73997 0 1554300 -343.73997 -343.73997 -0.04582225 0.042820226 0.026552656 -0.20683963 -343.73997 0 1554400 -343.73997 -343.73997 -0.10045772 -0.0721962 -0.065568123 -0.16360882 -343.73997 0 1554500 -343.73997 -343.73997 0.004415203 0.0010484168 -0.0005461534 0.012743346 -343.73997 0 1554600 -343.73997 -343.73997 0.0013623475 0.00073632549 0.0035705793 -0.00021986215 -343.73997 0 1554684 -343.73997 -343.73997 -1.51696e-05 5.0599107e-05 -2.4691482e-05 -7.1416424e-05 -343.73997 0 Loop time of 23.1791 on 1 procs for 1032 steps with 116 atoms 95.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.738593987 -343.739966906 -343.739966906 Force two-norm initial, final = 0.671258 1.64671e-07 Force max component initial, final = 0.609077 8.78045e-08 Final line search alpha, max atom move = 1 8.78045e-08 Iterations, force evaluations = 1032 2064 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.058 | 21.058 | 21.058 | 0.0 | 90.85 Neigh | 0.50763 | 0.50763 | 0.50763 | 0.0 | 2.19 Comm | 0.42168 | 0.42168 | 0.42168 | 0.0 | 1.82 Output | 0.00040793 | 0.00040793 | 0.00040793 | 0.0 | 0.00 Modify | 0.0022669 | 0.0022669 | 0.0022669 | 0.0 | 0.01 Other | | 1.19 | | | 5.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5879 ave 5879 max 5879 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35731 ave 35731 max 35731 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35731 Ave neighs/atom = 308.026 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 : 1554684 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1554684 -343.82589 -343.82589 -142.50988 248.08219 -27.160144 -648.45169 -343.82589 0 1554700 -343.82788 -343.82788 -5.2813057 -2.9771072 27.249845 -40.116655 -343.82788 0 1554800 -343.82829 -343.82829 1.9213433 5.2292703 0.1797604 0.3549991 -343.82829 0 1554900 -343.82829 -343.82829 2.5521775 2.8093281 2.0134796 2.8337249 -343.82829 0 1555000 -343.82829 -343.82829 -0.34548187 -0.37467871 -0.44446999 -0.21729691 -343.82829 0 1555100 -343.82829 -343.82829 -0.095448623 -0.51659868 -0.24408336 0.47433618 -343.82829 0 1555200 -343.82829 -343.82829 -0.013653864 -0.067846744 -0.034543353 0.061428504 -343.82829 0 1555300 -343.82829 -343.82829 0.077397666 0.10638993 0.050760636 0.075042431 -343.82829 0 1555400 -343.82829 -343.82829 0.00019243759 -0.001652538 0.00075023955 0.0014796112 -343.82829 0 1555500 -343.82829 -343.82829 8.9552178e-05 0.00018895291 6.1545754e-06 7.3549049e-05 -343.82829 0 1555600 -343.82829 -343.82829 1.6003284e-06 1.3755848e-06 2.1192678e-06 1.3061325e-06 -343.82829 0 1555636 -343.82829 -343.82829 4.6573134e-06 6.4990023e-06 3.0007268e-06 4.472211e-06 -343.82829 0 Loop time of 19.6562 on 1 procs for 952 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.825890275 -343.82828992 -343.82828992 Force two-norm initial, final = 0.881846 1.04327e-08 Force max component initial, final = 0.797095 7.98618e-09 Final line search alpha, max atom move = 1 7.98618e-09 Iterations, force evaluations = 952 1904 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.625 | 17.625 | 17.625 | 0.0 | 89.67 Neigh | 0.40796 | 0.40796 | 0.40796 | 0.0 | 2.08 Comm | 0.2593 | 0.2593 | 0.2593 | 0.0 | 1.32 Output | 0.00038004 | 0.00038004 | 0.00038004 | 0.0 | 0.00 Modify | 0.034617 | 0.034617 | 0.034617 | 0.0 | 0.18 Other | | 1.329 | | | 6.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5872 ave 5872 max 5872 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35743 ave 35743 max 35743 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35743 Ave neighs/atom = 308.129 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 : 1555636 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1555636 -343.93282 -343.93282 -176.13138 295.77539 -40.228166 -783.94136 -343.93282 0 1555700 -343.93628 -343.93628 -32.112276 -11.323688 -63.830558 -21.182582 -343.93628 0 1555800 -343.9364 -343.9364 0.14671218 2.1625279 2.3547163 -4.0771077 -343.9364 0 1555900 -343.9364 -343.9364 1.6572688 1.873257 0.77886594 2.3196836 -343.9364 0 1556000 -343.9364 -343.9364 -0.27036258 0.079122411 -0.3902884 -0.49992174 -343.9364 0 1556100 -343.9364 -343.9364 0.7021481 0.84037033 -0.34231592 1.6083899 -343.9364 0 1556200 -343.9364 -343.9364 -0.012084132 0.083094435 0.090801999 -0.21014883 -343.9364 0 1556300 -343.9364 -343.9364 -0.011850302 -0.089111999 0.030878507 0.022682585 -343.9364 0 1556358 -343.9364 -343.9364 -0.0053017614 -0.0079888705 -0.0029253518 -0.0049910619 -343.9364 0 Loop time of 15.4823 on 1 procs for 722 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.932823749 -343.936396775 -343.936396775 Force two-norm initial, final = 1.06483 1.58103e-05 Force max component initial, final = 0.963458 9.8143e-06 Final line search alpha, max atom move = 1 9.8143e-06 Iterations, force evaluations = 722 1444 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.971 | 13.971 | 13.971 | 0.0 | 90.24 Neigh | 0.49982 | 0.49982 | 0.49982 | 0.0 | 3.23 Comm | 0.15286 | 0.15286 | 0.15286 | 0.0 | 0.99 Output | 0.00027514 | 0.00027514 | 0.00027514 | 0.0 | 0.00 Modify | 0.017784 | 0.017784 | 0.017784 | 0.0 | 0.11 Other | | 0.8405 | | | 5.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5881 ave 5881 max 5881 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35743 ave 35743 max 35743 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35743 Ave neighs/atom = 308.129 Neighbor list builds = 84 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 : 1556358 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1556358 -344.05634 -344.05634 -210.08905 314.10078 -46.125205 -898.24272 -344.05634 0 1556400 -344.0608 -344.0608 -90.596838 -18.444191 -157.86106 -95.485259 -344.0608 0 1556500 -344.06109 -344.06109 3.5094983 0.63301622 7.5504784 2.3450002 -344.06109 0 1556600 -344.06109 -344.06109 0.37250664 -1.5274696 2.3680709 0.27691866 -344.06109 0 1556700 -344.06109 -344.06109 -0.015076841 -0.059302063 -0.080882984 0.094954522 -344.06109 0 1556800 -344.06109 -344.06109 0.014265133 0.025875062 0.0028566076 0.014063729 -344.06109 0 1556900 -344.06109 -344.06109 0.00043513512 0.00047714425 0.00043378739 0.00039447371 -344.06109 0 1557000 -344.06109 -344.06109 0.00013245846 -6.2343836e-05 0.00025978694 0.00019993227 -344.06109 0 1557100 -344.06109 -344.06109 1.1070255e-06 2.4052528e-06 9.1332176e-07 2.5018296e-09 -344.06109 0 1557153 -344.06109 -344.06109 4.2318419e-09 -3.1678456e-09 9.0198508e-09 6.8435206e-09 -344.06109 0 Loop time of 17.0269 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 = -344.056344111 -344.061091092 -344.061091092 Force two-norm initial, final = 1.20971 2.93262e-11 Force max component initial, final = 1.10368 1.10807e-11 Final line search alpha, max atom move = 1 1.10807e-11 Iterations, force evaluations = 795 1590 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.31 | 15.31 | 15.31 | 0.0 | 89.92 Neigh | 0.63318 | 0.63318 | 0.63318 | 0.0 | 3.72 Comm | 0.26017 | 0.26017 | 0.26017 | 0.0 | 1.53 Output | 0.00033092 | 0.00033092 | 0.00033092 | 0.0 | 0.00 Modify | 0.0016992 | 0.0016992 | 0.0016992 | 0.0 | 0.01 Other | | 0.8211 | | | 4.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5881 ave 5881 max 5881 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35762 ave 35762 max 35762 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35762 Ave neighs/atom = 308.293 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 : 1557153 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1557153 -344.19175 -344.19175 -226.55914 330.42058 -43.841345 -966.25666 -344.19175 0 1557200 -344.19712 -344.19712 -42.279793 -132.00403 14.032606 -8.8679496 -344.19712 0 1557300 -344.19737 -344.19737 1.1221172 5.470014 -3.1306079 1.0269455 -344.19737 0 1557400 -344.19737 -344.19737 -2.2063653 -2.8379797 -1.8844329 -1.8966832 -344.19737 0 1557500 -344.19737 -344.19737 -0.67689372 -0.10349458 -0.96724278 -0.9599438 -344.19737 0 1557600 -344.19738 -344.19738 -0.21201542 -0.16241105 -0.39632849 -0.077306724 -344.19738 0 1557700 -344.19738 -344.19738 0.10425026 0.060908341 0.12608063 0.12576182 -344.19738 0 1557800 -344.19738 -344.19738 -0.029098655 -0.048295872 -0.0096272532 -0.02937284 -344.19738 0 1557854 -344.19738 -344.19738 -0.053810093 -0.026116976 -0.099422687 -0.035890615 -344.19738 0 Loop time of 15.0659 on 1 procs for 701 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -344.191751829 -344.197375188 -344.197375188 Force two-norm initial, final = 1.29848 0.000137351 Force max component initial, final = 1.18692 0.000122105 Final line search alpha, max atom move = 1 0.000122105 Iterations, force evaluations = 701 1402 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.422 | 13.422 | 13.422 | 0.0 | 89.09 Neigh | 0.72304 | 0.72304 | 0.72304 | 0.0 | 4.80 Comm | 0.26684 | 0.26684 | 0.26684 | 0.0 | 1.77 Output | 0.00024843 | 0.00024843 | 0.00024843 | 0.0 | 0.00 Modify | 0.0014658 | 0.0014658 | 0.0014658 | 0.0 | 0.01 Other | | 0.6527 | | | 4.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5881 ave 5881 max 5881 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35786 ave 35786 max 35786 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35786 Ave neighs/atom = 308.5 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 : 1557854 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1557854 -344.33274 -344.33274 -226.16086 326.25686 -34.461747 -970.27767 -344.33274 0 1557900 -344.3383 -344.3383 -36.427079 20.950492 14.376076 -144.6078 -344.3383 0 1558000 -344.33866 -344.33866 -7.6566542 0.073193536 -4.0628143 -18.980342 -344.33866 0 1558100 -344.33867 -344.33867 -5.030152 -4.1370633 -6.7315808 -4.2218117 -344.33867 0 1558200 -344.33867 -344.33867 -1.328345 -0.95985215 0.0029922865 -3.0281751 -344.33867 0 1558300 -344.33867 -344.33867 -0.096140975 -0.33794988 -0.83537885 0.8849058 -344.33867 0 1558400 -344.33867 -344.33867 0.041284499 0.02146234 0.022262645 0.080128512 -344.33867 0 1558500 -344.33867 -344.33867 -0.028841216 -0.024631935 -0.028246966 -0.033644748 -344.33867 0 1558581 -344.33867 -344.33867 -0.00079610355 0.0042255053 0.0063618959 -0.012975712 -344.33867 0 Loop time of 16.4153 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 = energy tolerance Energy initial, next-to-last, final = -344.332740108 -344.338674183 -344.338674183 Force two-norm initial, final = 1.3031 3.1427e-05 Force max component initial, final = 1.19152 1.59368e-05 Final line search alpha, max atom move = 1 1.59368e-05 Iterations, force evaluations = 727 1454 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.978 | 13.978 | 13.978 | 0.0 | 85.15 Neigh | 1.2594 | 1.2594 | 1.2594 | 0.0 | 7.67 Comm | 0.29573 | 0.29573 | 0.29573 | 0.0 | 1.80 Output | 0.00026274 | 0.00026274 | 0.00026274 | 0.0 | 0.00 Modify | 0.0015576 | 0.0015576 | 0.0015576 | 0.0 | 0.01 Other | | 0.8807 | | | 5.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5881 ave 5881 max 5881 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35822 ave 35822 max 35822 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35822 Ave neighs/atom = 308.81 Neighbor list builds = 180 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 : 1558581 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1558581 -344.47071 -344.47071 -218.25824 297.11552 -15.688814 -936.20143 -344.47071 0 1558600 -344.47551 -344.47551 29.593022 49.039505 -13.287826 53.027386 -344.47551 0 1558700 -344.4763 -344.4763 34.355454 21.462155 40.318239 41.285969 -344.4763 0 1558800 -344.47633 -344.47633 0.05955126 0.94574938 1.980051 -2.7471466 -344.47633 0 1558900 -344.47633 -344.47633 0.018521826 -0.45076611 -0.082769018 0.5891006 -344.47633 0 1559000 -344.47633 -344.47633 -0.053723537 0.10875586 -0.29620336 0.026276898 -344.47633 0 1559100 -344.47633 -344.47633 -0.03298547 0.01913314 0.0069112416 -0.12500079 -344.47633 0 1559186 -344.47633 -344.47633 -0.018500346 -0.020775456 -0.015060331 -0.019665252 -344.47633 0 Loop time of 13.1988 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 = -344.470709611 -344.476330317 -344.476330317 Force two-norm initial, final = 1.25047 4.01223e-05 Force max component initial, final = 1.14935 2.54925e-05 Final line search alpha, max atom move = 1 2.54925e-05 Iterations, force evaluations = 605 1210 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.53 | 11.53 | 11.53 | 0.0 | 87.36 Neigh | 0.70344 | 0.70344 | 0.70344 | 0.0 | 5.33 Comm | 0.30686 | 0.30686 | 0.30686 | 0.0 | 2.32 Output | 0.00025082 | 0.00025082 | 0.00025082 | 0.0 | 0.00 Modify | 0.0013027 | 0.0013027 | 0.0013027 | 0.0 | 0.01 Other | | 0.6569 | | | 4.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5881 ave 5881 max 5881 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35846 ave 35846 max 35846 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35846 Ave neighs/atom = 309.017 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 : 1559186 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1559186 -344.59547 -344.59547 -198.88904 240.36588 4.0275201 -841.06051 -344.59547 0 1559200 -344.59911 -344.59911 65.763962 364.91205 -39.49524 -128.12492 -344.59911 0 1559300 -344.60006 -344.60006 -2.637045 -1.5913897 -2.3222869 -3.9974586 -344.60006 0 1559400 -344.60007 -344.60007 0.17670945 2.071368 -0.26465548 -1.2765841 -344.60007 0 1559500 -344.60007 -344.60007 -1.2138122 -1.6627474 -2.1096812 0.13099208 -344.60007 0 1559600 -344.60007 -344.60007 -0.094593112 -0.013050591 -0.14876235 -0.1219664 -344.60007 0 1559700 -344.60007 -344.60007 0.0016064064 0.0076035001 -0.012952461 0.01016818 -344.60007 0 1559800 -344.60007 -344.60007 1.3355981e-05 -1.9106548e-06 -0.00011448852 0.00015646712 -344.60007 0 1559900 -344.60007 -344.60007 -3.0071287e-07 2.8012917e-06 -2.1379493e-06 -1.565481e-06 -344.60007 0 1560000 -344.60007 -344.60007 -9.2912023e-08 -6.4677942e-08 -1.007703e-07 -1.1328783e-07 -344.60007 0 1560100 -344.60007 -344.60007 1.0371162e-08 1.5231572e-08 2.1013921e-09 1.3780524e-08 -344.60007 0 1560107 -344.60007 -344.60007 9.814894e-10 -7.588013e-10 1.5003752e-09 2.2028943e-09 -344.60007 0 Loop time of 19.5617 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 = -344.595465001 -344.600073063 -344.600073063 Force two-norm initial, final = 1.1141 4.72913e-12 Force max component initial, final = 1.03227 2.70415e-12 Final line search alpha, max atom move = 1 2.70415e-12 Iterations, force evaluations = 921 1842 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.424 | 17.424 | 17.424 | 0.0 | 89.07 Neigh | 0.68459 | 0.68459 | 0.68459 | 0.0 | 3.50 Comm | 0.52046 | 0.52046 | 0.52046 | 0.0 | 2.66 Output | 0.00034666 | 0.00034666 | 0.00034666 | 0.0 | 0.00 Modify | 0.0019574 | 0.0019574 | 0.0019574 | 0.0 | 0.01 Other | | 0.9307 | | | 4.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5881 ave 5881 max 5881 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35862 ave 35862 max 35862 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35862 Ave neighs/atom = 309.155 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 : 1560107 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1560107 -344.69633 -344.69633 -159.61413 153.15891 38.312158 -670.31345 -344.69633 0 1560200 -344.69926 -344.69926 -9.9356756 -2.0373233 -18.543827 -9.2258765 -344.69926 0 1560300 -344.69927 -344.69927 1.9380899 -5.6403638 5.2669837 6.1876499 -344.69927 0 1560400 -344.69928 -344.69928 1.035692 0.31614526 -0.35127366 3.1422044 -344.69928 0 1560500 -344.69928 -344.69928 -0.55410882 -0.57870262 -0.59757086 -0.48605298 -344.69928 0 1560600 -344.69928 -344.69928 0.011293115 0.071072704 -0.0094304821 -0.027762877 -344.69928 0 1560700 -344.69928 -344.69928 0.007136902 -0.0069977559 -0.0033827494 0.031791211 -344.69928 0 1560800 -344.69928 -344.69928 -0.00070632255 0.0031628661 -0.0022610226 -0.0030208112 -344.69928 0 1560900 -344.69928 -344.69928 -6.7164732e-09 -4.2408348e-08 1.3135416e-07 -1.0909524e-07 -344.69928 0 1561000 -344.69928 -344.69928 -2.0994463e-10 -7.0099165e-09 2.0201342e-09 4.3599484e-09 -344.69928 0 1561006 -344.69928 -344.69928 -4.8787655e-08 2.0935324e-08 -1.0871885e-07 -5.8579438e-08 -344.69928 0 Loop time of 19.1262 on 1 procs for 899 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -344.696326551 -344.699276964 -344.699276964 Force two-norm initial, final = 0.878353 1.54481e-10 Force max component initial, final = 0.822514 1.33384e-10 Final line search alpha, max atom move = 1 1.33384e-10 Iterations, force evaluations = 899 1798 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.701 | 16.701 | 16.701 | 0.0 | 87.32 Neigh | 0.72302 | 0.72302 | 0.72302 | 0.0 | 3.78 Comm | 0.36457 | 0.36457 | 0.36457 | 0.0 | 1.91 Output | 0.00032544 | 0.00032544 | 0.00032544 | 0.0 | 0.00 Modify | 0.0346 | 0.0346 | 0.0346 | 0.0 | 0.18 Other | | 1.303 | | | 6.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5879 ave 5879 max 5879 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35858 ave 35858 max 35858 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35858 Ave neighs/atom = 309.121 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 : 1561006 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1561006 -344.76309 -344.76309 -105.58941 45.398132 76.580164 -438.74653 -344.76309 0 1561100 -344.76435 -344.76435 -4.242599 6.8696175 -8.9225064 -10.674908 -344.76435 0 1561200 -344.76438 -344.76438 0.55412117 -0.40257817 2.1348787 -0.069937039 -344.76438 0 1561300 -344.76438 -344.76438 -0.14531727 -0.94240216 0.10962176 0.39682858 -344.76438 0 1561400 -344.76438 -344.76438 -0.84167729 -1.2267991 -1.5068278 0.20859494 -344.76438 0 1561500 -344.76438 -344.76438 0.042589665 0.06506972 0.045757763 0.016941512 -344.76438 0 1561600 -344.76438 -344.76438 -0.014322494 0.020213419 -0.0076667743 -0.055514128 -344.76438 0 1561677 -344.76438 -344.76438 0.0011338363 0.003780636 0.0032557561 -0.0036348831 -344.76438 0 Loop time of 14.6217 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 = -344.763088418 -344.764379407 -344.764379407 Force two-norm initial, final = 0.571901 7.59332e-06 Force max component initial, final = 0.538272 4.6374e-06 Final line search alpha, max atom move = 1 4.6374e-06 Iterations, force evaluations = 671 1342 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.893 | 12.893 | 12.893 | 0.0 | 88.18 Neigh | 0.73986 | 0.73986 | 0.73986 | 0.0 | 5.06 Comm | 0.24179 | 0.24179 | 0.24179 | 0.0 | 1.65 Output | 0.00023293 | 0.00023293 | 0.00023293 | 0.0 | 0.00 Modify | 0.0014203 | 0.0014203 | 0.0014203 | 0.0 | 0.01 Other | | 0.7454 | | | 5.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5878 ave 5878 max 5878 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35870 ave 35870 max 35870 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35870 Ave neighs/atom = 309.224 Neighbor list builds = 120 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 : 1561677 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1561677 -344.78889 -344.78889 -40.950047 -67.858425 111.07131 -166.06303 -344.78889 0 1561700 -344.7891 -344.7891 2.9327518 4.9341471 2.1285049 1.7356035 -344.7891 0 1561800 -344.78912 -344.78912 1.0161503 2.892831 0.5535471 -0.39792707 -344.78912 0 1561900 -344.78912 -344.78912 0.12283082 0.18323198 0.94377182 -0.75851136 -344.78912 0 1562000 -344.78912 -344.78912 -0.80759318 -0.9628958 -0.68253149 -0.77735225 -344.78912 0 1562100 -344.78912 -344.78912 -0.01294563 -0.025083505 -0.014450589 0.00069720289 -344.78912 0 1562200 -344.78912 -344.78912 0.00060474917 0.00072169929 0.0018448908 -0.00075234259 -344.78912 0 1562214 -344.78912 -344.78912 0.00055719152 0.0010834701 -0.0010177343 0.0016058388 -344.78912 0 Loop time of 11.2927 on 1 procs for 537 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -344.788894876 -344.789121982 -344.789121982 Force two-norm initial, final = 0.267237 2.7334e-06 Force max component initial, final = 0.20371 1.96995e-06 Final line search alpha, max atom move = 1 1.96995e-06 Iterations, force evaluations = 537 1074 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.393 | 10.393 | 10.393 | 0.0 | 92.03 Neigh | 0.19254 | 0.19254 | 0.19254 | 0.0 | 1.70 Comm | 0.18623 | 0.18623 | 0.18623 | 0.0 | 1.65 Output | 0.00024772 | 0.00024772 | 0.00024772 | 0.0 | 0.00 Modify | 0.0012136 | 0.0012136 | 0.0012136 | 0.0 | 0.01 Other | | 0.5197 | | | 4.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5886 ave 5886 max 5886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35866 ave 35866 max 35866 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35866 Ave neighs/atom = 309.19 Neighbor list builds = 37 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 : 1562214 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1562214 -344.77243 -344.77243 22.161579 -191.84242 146.16225 112.1649 -344.77243 0 1562300 -344.77257 -344.77257 -6.543467 -18.944201 -9.5707645 8.8845645 -344.77257 0 1562400 -344.77258 -344.77258 -4.0157546 1.0473473 -6.6752823 -6.4193288 -344.77258 0 1562500 -344.77258 -344.77258 -0.58086939 -0.30410895 0.5644975 -2.0029967 -344.77258 0 1562600 -344.77258 -344.77258 0.82966037 -0.41301643 1.4711322 1.4308654 -344.77258 0 1562700 -344.77258 -344.77258 0.024135772 -0.028069331 -0.068640336 0.16911698 -344.77258 0 1562800 -344.77258 -344.77258 0.09268401 0.14533772 0.11387328 0.018841024 -344.77258 0 1562900 -344.77258 -344.77258 0.033097761 0.108035 0.12317373 -0.13191545 -344.77258 0 1563000 -344.77258 -344.77258 -0.1498206 -0.23784027 -0.17087195 -0.040749569 -344.77258 0 1563100 -344.77258 -344.77258 -0.040013782 -0.062086237 -0.028542401 -0.029412709 -344.77258 0 1563200 -344.77258 -344.77258 -0.0073945529 -0.013914946 -0.00091855651 -0.0073501558 -344.77258 0 1563233 -344.77258 -344.77258 0.01651998 0.013238464 0.028023 0.0082984762 -344.77258 0 Loop time of 21.3163 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 = -344.772430593 -344.772578581 -344.772578581 Force two-norm initial, final = 0.330043 4.0123e-05 Force max component initial, final = 0.235323 3.43712e-05 Final line search alpha, max atom move = 1 3.43712e-05 Iterations, force evaluations = 1019 2038 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.521 | 19.521 | 19.521 | 0.0 | 91.58 Neigh | 0.34027 | 0.34027 | 0.34027 | 0.0 | 1.60 Comm | 0.31961 | 0.31961 | 0.31961 | 0.0 | 1.50 Output | 0.00035524 | 0.00035524 | 0.00035524 | 0.0 | 0.00 Modify | 0.022537 | 0.022537 | 0.022537 | 0.0 | 0.11 Other | | 1.112 | | | 5.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5886 ave 5886 max 5886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35886 ave 35886 max 35886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35886 Ave neighs/atom = 309.362 Neighbor list builds = 56 Dangerous builds = 30 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1563233 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1563233 -344.71854 -344.71854 91.757781 -283.00602 176.64269 381.63667 -344.71854 0 1563300 -344.71949 -344.71949 -41.934712 -64.483391 -26.523482 -34.797263 -344.71949 0 1563400 -344.71952 -344.71952 0.76279348 0.40635514 -6.2026528 8.0846781 -344.71952 0 1563500 -344.71952 -344.71952 0.61927748 1.9559358 1.3565608 -1.4546642 -344.71952 0 1563600 -344.71952 -344.71952 -0.41390976 -0.64878827 -0.55114012 -0.041800894 -344.71952 0 1563700 -344.71952 -344.71952 0.54269551 0.73830901 0.59300121 0.29677633 -344.71952 0 1563800 -344.71952 -344.71952 -0.02212526 -0.0031406602 -0.0094828541 -0.053752265 -344.71952 0 1563900 -344.71952 -344.71952 -0.00053930859 -0.0011620285 -0.0018920095 0.0014361122 -344.71952 0 1564000 -344.71952 -344.71952 8.1569674e-06 1.1320638e-05 6.1766481e-06 6.9736161e-06 -344.71952 0 1564100 -344.71952 -344.71952 -3.8131194e-09 -9.5357133e-09 -1.1661044e-08 9.7573987e-09 -344.71952 0 1564119 -344.71952 -344.71952 1.3490588e-08 1.1950775e-08 1.3132102e-08 1.5388887e-08 -344.71952 0 Loop time of 18.8284 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 = -344.718544287 -344.719519741 -344.719519741 Force two-norm initial, final = 0.63661 2.95164e-11 Force max component initial, final = 0.468145 1.88757e-11 Final line search alpha, max atom move = 1 1.88757e-11 Iterations, force evaluations = 886 1772 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.062 | 17.062 | 17.062 | 0.0 | 90.62 Neigh | 0.39878 | 0.39878 | 0.39878 | 0.0 | 2.12 Comm | 0.3703 | 0.3703 | 0.3703 | 0.0 | 1.97 Output | 0.00035334 | 0.00035334 | 0.00035334 | 0.0 | 0.00 Modify | 0.001893 | 0.001893 | 0.001893 | 0.0 | 0.01 Other | | 0.9947 | | | 5.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5886 ave 5886 max 5886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35870 ave 35870 max 35870 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35870 Ave neighs/atom = 309.224 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 : 1564119 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1564119 -344.63642 -344.63642 139.9046 -353.28966 193.99878 579.00468 -344.63642 0 1564200 -344.63853 -344.63853 0.94196381 -1.3665557 0.53107205 3.6613751 -344.63853 0 1564300 -344.63856 -344.63856 1.1517668 7.0069897 -7.3112485 3.7595593 -344.63856 0 1564400 -344.63856 -344.63856 -0.073727013 0.20150494 -0.21626988 -0.20641611 -344.63856 0 1564500 -344.63857 -344.63857 0.0020107413 0.049124575 -0.055347875 0.012255525 -344.63857 0 1564600 -344.63857 -344.63857 0.0010656989 0.003661872 -0.001211592 0.00074681652 -344.63857 0 1564700 -344.63857 -344.63857 -3.6423476e-06 -3.6496487e-06 -3.4155001e-06 -3.8618939e-06 -344.63857 0 1564800 -344.63857 -344.63857 -3.0970958e-08 -4.8783111e-08 -6.0397112e-08 1.626735e-08 -344.63857 0 1564900 -344.63857 -344.63857 -3.2048669e-09 8.4437262e-09 -1.3559914e-09 -1.6702335e-08 -344.63857 0 1564946 -344.63857 -344.63857 -4.5369387e-09 -4.9689847e-09 -5.0030981e-09 -3.6387333e-09 -344.63857 0 Loop time of 17.5526 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 = -344.636415556 -344.638565033 -344.638565033 Force two-norm initial, final = 0.889838 1.62384e-11 Force max component initial, final = 0.71032 6.13773e-12 Final line search alpha, max atom move = 1 6.13773e-12 Iterations, force evaluations = 827 1654 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.918 | 15.918 | 15.918 | 0.0 | 90.69 Neigh | 0.5641 | 0.5641 | 0.5641 | 0.0 | 3.21 Comm | 0.42417 | 0.42417 | 0.42417 | 0.0 | 2.42 Output | 0.00034165 | 0.00034165 | 0.00034165 | 0.0 | 0.00 Modify | 0.0017414 | 0.0017414 | 0.0017414 | 0.0 | 0.01 Other | | 0.6443 | | | 3.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5886 ave 5886 max 5886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35874 ave 35874 max 35874 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35874 Ave neighs/atom = 309.259 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 : 1564946 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1564946 -344.70497 -344.70497 -110.76091 -2.7838614 128.05714 -457.55601 -344.70497 0 1565000 -344.70626 -344.70626 2.7440652 0.38450896 10.106418 -2.2587315 -344.70626 0 1565100 -344.70633 -344.70633 4.1483067 17.914732 2.0504982 -7.5203104 -344.70633 0 1565200 -344.70634 -344.70634 0.18905662 -0.5612072 -0.56254365 1.6909207 -344.70634 0 1565300 -344.70634 -344.70634 0.0023622228 0.0052935582 0.0051119173 -0.003318807 -344.70634 0 1565400 -344.70634 -344.70634 0.0081757447 -0.032391443 0.021504531 0.035414146 -344.70634 0 1565500 -344.70634 -344.70634 0.061215107 0.029473766 0.081664246 0.072507308 -344.70634 0 1565600 -344.70634 -344.70634 0.004837306 -0.01230417 0.014439842 0.012376246 -344.70634 0 1565700 -344.70634 -344.70634 0.00098710247 0.0022344965 -0.0017810648 0.0025078757 -344.70634 0 1565747 -344.70634 -344.70634 -0.00024465719 -0.00050857685 0.0020082245 -0.0022336192 -344.70634 0 Loop time of 16.9614 on 1 procs for 801 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -344.704969065 -344.706336702 -344.706336702 Force two-norm initial, final = 0.605595 5.84041e-06 Force max component initial, final = 0.561412 2.74085e-06 Final line search alpha, max atom move = 1 2.74085e-06 Iterations, force evaluations = 801 1602 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.306 | 15.306 | 15.306 | 0.0 | 90.24 Neigh | 0.54688 | 0.54688 | 0.54688 | 0.0 | 3.22 Comm | 0.31645 | 0.31645 | 0.31645 | 0.0 | 1.87 Output | 0.00029325 | 0.00029325 | 0.00029325 | 0.0 | 0.00 Modify | 0.0016527 | 0.0016527 | 0.0016527 | 0.0 | 0.01 Other | | 0.7901 | | | 4.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5886 ave 5886 max 5886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35878 ave 35878 max 35878 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35878 Ave neighs/atom = 309.293 Neighbor list builds = 80 Dangerous builds = 46 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1565747 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1565747 -344.61696 -344.61696 144.13308 -420.14471 235.89509 616.64886 -344.61696 0 1565800 -344.61931 -344.61931 -0.88118235 5.5213985 2.7279743 -10.89292 -344.61931 0 1565900 -344.6194 -344.6194 -1.4194717 -0.38696747 -4.2264781 0.35503033 -344.6194 0 1566000 -344.6194 -344.6194 0.062045597 0.59726216 0.64595509 -1.0570805 -344.6194 0 1566100 -344.6194 -344.6194 -0.06417587 1.0167183 -1.674698 0.46545207 -344.6194 0 1566200 -344.6194 -344.6194 0.00085050073 0.0084594978 -0.017986833 0.012078837 -344.6194 0 1566246 -344.6194 -344.6194 0.0023897927 0.01621211 0.0046863771 -0.013729109 -344.6194 0 Loop time of 11.0139 on 1 procs for 499 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -344.61696285 -344.61939645 -344.61939645 Force two-norm initial, final = 0.985318 2.83501e-05 Force max component initial, final = 0.756518 1.98985e-05 Final line search alpha, max atom move = 1 1.98985e-05 Iterations, force evaluations = 499 998 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.3756 | 9.3756 | 9.3756 | 0.0 | 85.13 Neigh | 0.79772 | 0.79772 | 0.79772 | 0.0 | 7.24 Comm | 0.25532 | 0.25532 | 0.25532 | 0.0 | 2.32 Output | 0.00020409 | 0.00020409 | 0.00020409 | 0.0 | 0.00 Modify | 0.0010715 | 0.0010715 | 0.0010715 | 0.0 | 0.01 Other | | 0.584 | | | 5.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5886 ave 5886 max 5886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35874 ave 35874 max 35874 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35874 Ave neighs/atom = 309.259 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 : 1566246 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1566246 -344.51955 -344.51955 171.4608 -422.74354 238.40002 698.72593 -344.51955 0 1566300 -344.52247 -344.52247 21.150911 58.956164 -23.415004 27.911572 -344.52247 0 1566400 -344.52256 -344.52256 -2.7923297 -4.8560183 -3.8474603 0.32648949 -344.52256 0 1566500 -344.52256 -344.52256 -0.20396638 -0.31616626 -0.010420476 -0.2853124 -344.52256 0 1566600 -344.52256 -344.52256 0.00058307392 -0.0068453488 0.0064838409 0.0021107296 -344.52256 0 1566700 -344.52256 -344.52256 0.0069040349 0.0056002459 -0.016421537 0.031533396 -344.52256 0 1566758 -344.52256 -344.52256 0.0017503352 0.0039204194 -0.001540543 0.0028711291 -344.52256 0 Loop time of 11.3145 on 1 procs for 512 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -344.519552256 -344.522558191 -344.522558191 Force two-norm initial, final = 1.07296 6.97023e-06 Force max component initial, final = 0.857343 4.8127e-06 Final line search alpha, max atom move = 1 4.8127e-06 Iterations, force evaluations = 512 1024 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.8477 | 9.8477 | 9.8477 | 0.0 | 87.04 Neigh | 0.67626 | 0.67626 | 0.67626 | 0.0 | 5.98 Comm | 0.18655 | 0.18655 | 0.18655 | 0.0 | 1.65 Output | 0.00020981 | 0.00020981 | 0.00020981 | 0.0 | 0.00 Modify | 0.0010693 | 0.0010693 | 0.0010693 | 0.0 | 0.01 Other | | 0.6027 | | | 5.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5887 ave 5887 max 5887 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35862 ave 35862 max 35862 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35862 Ave neighs/atom = 309.155 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 : 1566758 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1566758 -344.42255 -344.42255 164.55694 -410.83623 212.00471 692.50235 -344.42255 0 1566800 -344.42531 -344.42531 -67.249823 -157.46016 -48.530355 4.2410467 -344.42531 0 1566900 -344.42549 -344.42549 -1.1656223 1.9116578 -1.1292721 -4.2792526 -344.42549 0 1567000 -344.4255 -344.4255 0.17533084 0.11830194 0.20344906 0.20424152 -344.4255 0 1567100 -344.4255 -344.4255 2.0901661 1.9870619 3.08348 1.1999564 -344.4255 0 1567200 -344.4255 -344.4255 0.14342619 0.089622434 -0.01488363 0.35553978 -344.4255 0 1567300 -344.4255 -344.4255 -0.084584721 -0.078423643 -0.10261897 -0.072711551 -344.4255 0 1567400 -344.4255 -344.4255 -0.09445017 -0.095824384 -0.087399845 -0.10012628 -344.4255 0 1567500 -344.4255 -344.4255 0.0027813153 0.00091098033 0.0052147526 0.002218213 -344.4255 0 1567600 -344.4255 -344.4255 -1.5565829e-05 -6.8275528e-05 2.2140389e-05 -5.6234754e-07 -344.4255 0 1567663 -344.4255 -344.4255 3.0244345e-07 -2.8539434e-06 4.3252524e-06 -5.6397855e-07 -344.4255 0 Loop time of 19.3319 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 = -344.422546035 -344.425497492 -344.425497492 Force two-norm initial, final = 1.05165 1.35346e-08 Force max component initial, final = 0.849865 5.30829e-09 Final line search alpha, max atom move = 1 5.30829e-09 Iterations, force evaluations = 905 1810 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.224 | 17.224 | 17.224 | 0.0 | 89.09 Neigh | 0.72719 | 0.72719 | 0.72719 | 0.0 | 3.76 Comm | 0.39754 | 0.39754 | 0.39754 | 0.0 | 2.06 Output | 0.00034595 | 0.00034595 | 0.00034595 | 0.0 | 0.00 Modify | 0.0018203 | 0.0018203 | 0.0018203 | 0.0 | 0.01 Other | | 0.9813 | | | 5.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5879 ave 5879 max 5879 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35838 ave 35838 max 35838 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35838 Ave neighs/atom = 308.948 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 : 1567663 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1567663 -344.33354 -344.33354 150.10714 -376.1181 175.74173 650.6978 -344.33354 0 1567700 -344.33591 -344.33591 -61.269117 -11.381934 -147.07592 -25.349496 -344.33591 0 1567800 -344.33606 -344.33606 -1.8736978 -5.8907224 0.021341022 0.24828815 -344.33606 0 1567900 -344.33607 -344.33607 -1.4598057 -1.3496823 -1.3762667 -1.6534683 -344.33607 0 1568000 -344.33607 -344.33607 0.043829995 0.19484671 0.38737597 -0.4507327 -344.33607 0 1568100 -344.33607 -344.33607 0.038832301 0.12934107 -0.025443831 0.012599666 -344.33607 0 1568200 -344.33607 -344.33607 0.03946669 0.028704901 0.050472764 0.039222406 -344.33607 0 1568300 -344.33607 -344.33607 0.046315725 0.056507833 0.038525559 0.043913783 -344.33607 0 1568400 -344.33607 -344.33607 0.00047811684 -0.0086310411 0.0086172238 0.0014481678 -344.33607 0 1568500 -344.33607 -344.33607 4.7332224e-07 -1.8371889e-06 -1.2619464e-06 4.5191021e-06 -344.33607 0 1568581 -344.33607 -344.33607 -1.3464314e-07 2.5783871e-07 -4.8692947e-07 -1.7483866e-07 -344.33607 0 Loop time of 19.4922 on 1 procs for 918 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -344.333536189 -344.336065749 -344.336065749 Force two-norm initial, final = 0.97481 7.2119e-10 Force max component initial, final = 0.798707 5.9772e-10 Final line search alpha, max atom move = 1 5.9772e-10 Iterations, force evaluations = 918 1836 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.504 | 17.504 | 17.504 | 0.0 | 89.80 Neigh | 0.58438 | 0.58438 | 0.58438 | 0.0 | 3.00 Comm | 0.34873 | 0.34873 | 0.34873 | 0.0 | 1.79 Output | 0.00033474 | 0.00033474 | 0.00033474 | 0.0 | 0.00 Modify | 0.0019758 | 0.0019758 | 0.0019758 | 0.0 | 0.01 Other | | 1.053 | | | 5.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5888 ave 5888 max 5888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35826 ave 35826 max 35826 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35826 Ave neighs/atom = 308.845 Neighbor list builds = 86 Dangerous builds = 48 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1568581 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1568581 -344.25825 -344.25825 131.50667 -304.64994 142.55977 556.61018 -344.25825 0 1568600 -344.25983 -344.25983 -96.160635 36.093028 -220.76317 -103.81176 -344.25983 0 1568700 -344.26007 -344.26007 -0.52513069 -7.1998049 -0.62933251 6.2537454 -344.26007 0 1568800 -344.26007 -344.26007 0.41153022 1.3149109 -0.37015611 0.28983584 -344.26007 0 1568900 -344.26007 -344.26007 0.34192786 1.2684968 0.96061469 -1.2033279 -344.26007 0 1569000 -344.26007 -344.26007 -0.025468315 -1.3344444e-05 -0.019036217 -0.057355382 -344.26007 0 1569100 -344.26007 -344.26007 -0.051350059 -0.038269695 -0.10666957 -0.0091109162 -344.26007 0 1569200 -344.26007 -344.26007 0.00075817197 0.00088817335 0.00099965998 0.00038668258 -344.26007 0 1569228 -344.26007 -344.26007 0.00013390397 0.00080865962 0.00034824663 -0.00075519434 -344.26007 0 Loop time of 13.8903 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 = -344.258250157 -344.260074085 -344.260074085 Force two-norm initial, final = 0.822006 2.25768e-06 Force max component initial, final = 0.683339 9.931e-07 Final line search alpha, max atom move = 1 9.931e-07 Iterations, force evaluations = 647 1294 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.491 | 12.491 | 12.491 | 0.0 | 89.93 Neigh | 0.42975 | 0.42975 | 0.42975 | 0.0 | 3.09 Comm | 0.40022 | 0.40022 | 0.40022 | 0.0 | 2.88 Output | 0.02066 | 0.02066 | 0.02066 | 0.0 | 0.15 Modify | 0.0014007 | 0.0014007 | 0.0014007 | 0.0 | 0.01 Other | | 0.5469 | | | 3.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5889 ave 5889 max 5889 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35814 ave 35814 max 35814 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35814 Ave neighs/atom = 308.741 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 : 1569228 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1569228 -344.20028 -344.20028 108.30576 -228.66466 110.00219 443.57974 -344.20028 0 1569300 -344.20138 -344.20138 -20.734648 -4.0905005 -20.760601 -37.352842 -344.20138 0 1569400 -344.2014 -344.2014 1.3829531 2.9704487 2.2960908 -1.1176801 -344.2014 0 1569500 -344.2014 -344.2014 -0.27080609 0.47966438 0.42298593 -1.7150686 -344.2014 0 1569600 -344.2014 -344.2014 0.15147254 -0.91673706 0.55165199 0.8195027 -344.2014 0 1569700 -344.2014 -344.2014 -0.031208409 -0.014381045 -0.065690396 -0.013553785 -344.2014 0 1569800 -344.2014 -344.2014 -0.0078689823 -0.048800994 -0.0026578808 0.027851928 -344.2014 0 1569900 -344.2014 -344.2014 0.0086504422 -0.0060284129 0.024088647 0.0078910921 -344.2014 0 1570000 -344.2014 -344.2014 0.0035169437 0.006286294 -0.0085352321 0.012799769 -344.2014 0 1570100 -344.2014 -344.2014 -0.004562262 -0.006970329 -0.0011984803 -0.0055179768 -344.2014 0 1570200 -344.2014 -344.2014 0.0081117254 0.0085170575 0.0094554676 0.0063626513 -344.2014 0 1570230 -344.2014 -344.2014 -0.00047340459 -0.0030893016 0.00086088561 0.0008082022 -344.2014 0 Loop time of 21.3465 on 1 procs for 1002 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -344.200278814 -344.20139864 -344.20139864 Force two-norm initial, final = 0.645467 4.7781e-06 Force max component initial, final = 0.544654 3.79432e-06 Final line search alpha, max atom move = 1 3.79432e-06 Iterations, force evaluations = 1002 2004 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.111 | 19.111 | 19.111 | 0.0 | 89.53 Neigh | 0.67529 | 0.67529 | 0.67529 | 0.0 | 3.16 Comm | 0.43973 | 0.43973 | 0.43973 | 0.0 | 2.06 Output | 0.00045705 | 0.00045705 | 0.00045705 | 0.0 | 0.00 Modify | 0.022467 | 0.022467 | 0.022467 | 0.0 | 0.11 Other | | 1.097 | | | 5.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5889 ave 5889 max 5889 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35814 ave 35814 max 35814 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35814 Ave neighs/atom = 308.741 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 : 1570230 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1570230 -344.16226 -344.16226 67.2502 -149.21212 68.425691 282.53703 -344.16226 0 1570300 -344.16273 -344.16273 -3.9455897 -2.3550208 -3.997934 -5.4838143 -344.16273 0 1570400 -344.16274 -344.16274 0.88402616 0.27359493 0.73839671 1.6400868 -344.16274 0 1570500 -344.16274 -344.16274 3.2108173 2.6739069 4.0527601 2.9057851 -344.16274 0 1570600 -344.16274 -344.16274 -0.055378433 -0.15296675 -0.14327008 0.13010153 -344.16274 0 1570700 -344.16274 -344.16274 -0.12024168 -0.1693726 0.08301427 -0.27436671 -344.16274 0 1570800 -344.16274 -344.16274 -0.061052682 -0.025164798 -0.077650539 -0.080342709 -344.16274 0 1570900 -344.16274 -344.16274 0.001576875 -0.00069228479 -0.015023325 0.020446235 -344.16274 0 1571000 -344.16274 -344.16274 -8.1052677e-07 -4.8922084e-05 4.3735819e-05 2.7546851e-06 -344.16274 0 1571068 -344.16274 -344.16274 1.2385843e-07 1.150805e-07 1.3068388e-07 1.2581092e-07 -344.16274 0 Loop time of 17.7242 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 = -344.162263906 -344.162737986 -344.162737986 Force two-norm initial, final = 0.413367 3.54689e-10 Force max component initial, final = 0.346941 1.60479e-10 Final line search alpha, max atom move = 1 1.60479e-10 Iterations, force evaluations = 838 1676 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.016 | 16.016 | 16.016 | 0.0 | 90.36 Neigh | 0.50472 | 0.50472 | 0.50472 | 0.0 | 2.85 Comm | 0.36995 | 0.36995 | 0.36995 | 0.0 | 2.09 Output | 0.00030923 | 0.00030923 | 0.00030923 | 0.0 | 0.00 Modify | 0.018036 | 0.018036 | 0.018036 | 0.0 | 0.10 Other | | 0.8153 | | | 4.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5889 ave 5889 max 5889 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35810 ave 35810 max 35810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35810 Ave neighs/atom = 308.707 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 : 1571068 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1571068 -344.14576 -344.14576 23.008631 -74.30526 33.826563 109.50459 -344.14576 0 1571100 -344.14585 -344.14585 3.2502182 8.2734895 0.68022438 0.79694056 -344.14585 0 1571200 -344.14585 -344.14585 0.15873503 -0.31711822 0.44113424 0.35218906 -344.14585 0 1571300 -344.14586 -344.14586 -0.54779268 -0.15569305 -1.0792273 -0.40845773 -344.14586 0 1571400 -344.14586 -344.14586 0.11703418 -0.37853813 -0.60164585 1.3312865 -344.14586 0 1571500 -344.14586 -344.14586 0.031810792 -0.43364516 0.19800993 0.33106761 -344.14586 0 1571600 -344.14586 -344.14586 0.020818195 0.043073951 0.024527487 -0.0051468517 -344.14586 0 1571700 -344.14586 -344.14586 0.02929985 0.030553499 0.038862685 0.018483364 -344.14586 0 1571800 -344.14586 -344.14586 1.6630759e-05 0.0019098248 -0.0015234184 -0.00033651415 -344.14586 0 1571900 -344.14586 -344.14586 -3.9596139e-07 -2.9678607e-07 -6.3188967e-07 -2.5920845e-07 -344.14586 0 1571987 -344.14586 -344.14586 -5.0514843e-08 -9.7348664e-08 -4.5296637e-08 -8.8992288e-09 -344.14586 0 Loop time of 19.1876 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 = -344.145758944 -344.145855771 -344.145855771 Force two-norm initial, final = 0.173739 1.34068e-10 Force max component initial, final = 0.134477 1.19557e-10 Final line search alpha, max atom move = 1 1.19557e-10 Iterations, force evaluations = 919 1838 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.821 | 17.821 | 17.821 | 0.0 | 92.88 Neigh | 0.19555 | 0.19555 | 0.19555 | 0.0 | 1.02 Comm | 0.23389 | 0.23389 | 0.23389 | 0.0 | 1.22 Output | 0.00034904 | 0.00034904 | 0.00034904 | 0.0 | 0.00 Modify | 0.0019321 | 0.0019321 | 0.0019321 | 0.0 | 0.01 Other | | 0.9345 | | | 4.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5889 ave 5889 max 5889 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35810 ave 35810 max 35810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35810 Ave neighs/atom = 308.707 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 : 1571987 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1571987 -344.15145 -344.15145 -9.4110354 24.404805 -12.185516 -40.452395 -344.15145 0 1572000 -344.15147 -344.15147 1.6730896 2.5795004 -0.25297622 2.6927445 -344.15147 0 1572100 -344.15147 -344.15147 1.5437285 1.3460848 1.0645052 2.2205953 -344.15147 0 1572200 -344.15147 -344.15147 1.6310581 1.5249915 1.8503889 1.5177939 -344.15147 0 1572300 -344.15147 -344.15147 1.028209 0.25298782 0.77053693 2.0611022 -344.15147 0 1572400 -344.15147 -344.15147 0.040211483 0.045232073 -0.028966177 0.10436855 -344.15147 0 1572500 -344.15147 -344.15147 -0.00043474356 -0.0065703647 0.0087762921 -0.0035101581 -344.15147 0 1572600 -344.15147 -344.15147 0.00018086087 0.0068739349 0.0037457633 -0.010077116 -344.15147 0 1572700 -344.15147 -344.15147 6.2466342e-07 2.9200619e-05 -3.3021953e-05 5.6953237e-06 -344.15147 0 1572800 -344.15147 -344.15147 1.606622e-07 1.5609362e-06 7.1650807e-07 -1.7954576e-06 -344.15147 0 1572822 -344.15147 -344.15147 -1.1412746e-08 1.1881778e-07 -1.188859e-07 -3.4170119e-08 -344.15147 0 Loop time of 17.2262 on 1 procs for 835 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -344.151449621 -344.151471512 -344.151471512 Force two-norm initial, final = 0.063537 2.11352e-10 Force max component initial, final = 0.0496789 1.46001e-10 Final line search alpha, max atom move = 1 1.46001e-10 Iterations, force evaluations = 835 1670 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.954 | 15.954 | 15.954 | 0.0 | 92.61 Neigh | 0.047426 | 0.047426 | 0.047426 | 0.0 | 0.28 Comm | 0.34961 | 0.34961 | 0.34961 | 0.0 | 2.03 Output | 0.00034094 | 0.00034094 | 0.00034094 | 0.0 | 0.00 Modify | 0.0016654 | 0.0016654 | 0.0016654 | 0.0 | 0.01 Other | | 0.8735 | | | 5.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5889 ave 5889 max 5889 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35794 ave 35794 max 35794 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35794 Ave neighs/atom = 308.569 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 : 1572822 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1572822 -344.17918 -344.17918 -53.991387 103.93672 -51.976593 -213.93429 -344.17918 0 1572900 -344.17944 -344.17944 1.755543 1.3819844 1.8014832 2.0831614 -344.17944 0 1573000 -344.17944 -344.17944 -0.4787799 0.21963653 0.41651113 -2.0724873 -344.17944 0 1573100 -344.17944 -344.17944 -0.11269952 0.16648875 0.11634839 -0.62093569 -344.17944 0 1573200 -344.17944 -344.17944 -0.32603832 -0.54722225 0.011424297 -0.44231702 -344.17944 0 1573300 -344.17944 -344.17944 -0.0074679495 0.01772068 0.013418611 -0.053543139 -344.17944 0 1573400 -344.17944 -344.17944 -0.041173371 -0.0095021946 -0.034840937 -0.079176981 -344.17944 0 1573500 -344.17944 -344.17944 -0.00048669627 0.001138975 -0.0010918346 -0.0015072292 -344.17944 0 1573587 -344.17944 -344.17944 5.7075647e-06 0.00073485352 -0.00064909901 -6.8631813e-05 -344.17944 0 Loop time of 16.0591 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 = -344.179184219 -344.179441949 -344.179441949 Force two-norm initial, final = 0.307355 1.27704e-06 Force max component initial, final = 0.262726 9.02342e-07 Final line search alpha, max atom move = 1 9.02342e-07 Iterations, force evaluations = 765 1530 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.629 | 14.629 | 14.629 | 0.0 | 91.10 Neigh | 0.3256 | 0.3256 | 0.3256 | 0.0 | 2.03 Comm | 0.30733 | 0.30733 | 0.30733 | 0.0 | 1.91 Output | 0.00025296 | 0.00025296 | 0.00025296 | 0.0 | 0.00 Modify | 0.017928 | 0.017928 | 0.017928 | 0.0 | 0.11 Other | | 0.7786 | | | 4.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5889 ave 5889 max 5889 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35774 ave 35774 max 35774 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35774 Ave neighs/atom = 308.397 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 : 1573587 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1573587 -344.22781 -344.22781 -78.629234 193.39425 -83.783169 -345.49879 -344.22781 0 1573600 -344.22835 -344.22835 -2.5392776 20.441456 17.856702 -45.915992 -344.22835 0 1573700 -344.22854 -344.22854 -1.6585726 6.8060949 -28.410804 16.628991 -344.22854 0 1573800 -344.22855 -344.22855 1.1067058 0.91067057 2.612403 -0.20295603 -344.22855 0 1573900 -344.22855 -344.22855 0.49030287 0.37817674 0.024013709 1.0687182 -344.22855 0 1574000 -344.22855 -344.22855 0.17756502 0.11113849 0.13207918 0.28947738 -344.22855 0 1574100 -344.22855 -344.22855 0.12894326 0.032989207 0.026902646 0.32693792 -344.22855 0 1574200 -344.22855 -344.22855 0.087891605 0.0089065912 0.020517288 0.23425094 -344.22855 0 1574300 -344.22855 -344.22855 -0.036921625 -0.05501514 -0.0062034733 -0.04954626 -344.22855 0 1574400 -344.22855 -344.22855 -0.010490547 0.0022483896 0.0062768317 -0.039996862 -344.22855 0 1574500 -344.22855 -344.22855 0.00028197999 8.158381e-05 -4.371023e-05 0.0008080664 -344.22855 0 1574600 -344.22855 -344.22855 1.176354e-05 9.7145692e-06 7.3054456e-06 1.8270607e-05 -344.22855 0 1574670 -344.22855 -344.22855 1.9103167e-06 2.0769617e-06 1.9553757e-06 1.6986126e-06 -344.22855 0 Loop time of 22.9441 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 = -344.227811393 -344.228546118 -344.228546118 Force two-norm initial, final = 0.511572 4.35158e-09 Force max component initial, final = 0.424269 2.54989e-09 Final line search alpha, max atom move = 1 2.54989e-09 Iterations, force evaluations = 1083 2166 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.639 | 20.639 | 20.639 | 0.0 | 89.95 Neigh | 0.67613 | 0.67613 | 0.67613 | 0.0 | 2.95 Comm | 0.46155 | 0.46155 | 0.46155 | 0.0 | 2.01 Output | 0.00040245 | 0.00040245 | 0.00040245 | 0.0 | 0.00 Modify | 0.0022986 | 0.0022986 | 0.0022986 | 0.0 | 0.01 Other | | 1.165 | | | 5.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5880 ave 5880 max 5880 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35802 ave 35802 max 35802 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35802 Ave neighs/atom = 308.638 Neighbor list builds = 100 Dangerous builds = 62 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1574670 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1574670 -344.29516 -344.29516 -109.39653 266.09906 -118.52964 -475.75902 -344.29516 0 1574700 -344.29643 -344.29643 43.749128 15.321776 12.720576 103.20503 -344.29643 0 1574800 -344.29656 -344.29656 3.4043347 5.2677222 0.46145567 4.4838262 -344.29656 0 1574900 -344.29656 -344.29656 -0.4599198 0.17412953 0.91100771 -2.4648966 -344.29656 0 1575000 -344.29656 -344.29656 -0.84536437 -2.891488 -0.556507 0.91190185 -344.29656 0 1575100 -344.29656 -344.29656 -0.11539423 -0.024537622 -0.090171385 -0.2314737 -344.29656 0 1575200 -344.29656 -344.29656 -0.10720324 -0.14893037 -0.10488329 -0.067796057 -344.29656 0 1575300 -344.29656 -344.29656 0.08465172 -0.16749777 -0.15140736 0.57286029 -344.29656 0 1575400 -344.29656 -344.29656 0.0012247512 -0.0021552512 -0.015549974 0.021379479 -344.29656 0 1575500 -344.29656 -344.29656 -0.0074902945 -0.0014478819 -0.0046767355 -0.016346266 -344.29656 0 1575558 -344.29656 -344.29656 -0.0065027139 -0.010472432 -0.0057808281 -0.0032548816 -344.29656 0 Loop time of 18.9149 on 1 procs for 888 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -344.295164044 -344.296562428 -344.296562428 Force two-norm initial, final = 0.705012 2.38096e-05 Force max component initial, final = 0.5842 1.28557e-05 Final line search alpha, max atom move = 1 1.28557e-05 Iterations, force evaluations = 888 1776 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.954 | 16.954 | 16.954 | 0.0 | 89.64 Neigh | 0.53974 | 0.53974 | 0.53974 | 0.0 | 2.85 Comm | 0.34673 | 0.34673 | 0.34673 | 0.0 | 1.83 Output | 0.000319 | 0.000319 | 0.000319 | 0.0 | 0.00 Modify | 0.0018523 | 0.0018523 | 0.0018523 | 0.0 | 0.01 Other | | 1.072 | | | 5.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5879 ave 5879 max 5879 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35824 ave 35824 max 35824 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35824 Ave neighs/atom = 308.828 Neighbor list builds = 90 Dangerous builds = 53 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1575558 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1575558 -344.37798 -344.37798 -131.71557 333.99783 -150.64592 -578.49861 -344.37798 0 1575600 -344.38 -344.38 -15.380285 -5.1222061 -14.712667 -26.305982 -344.38 0 1575700 -344.38008 -344.38008 0.077514766 -2.3028674 2.0044879 0.53092388 -344.38008 0 1575800 -344.38008 -344.38008 0.052609484 -1.1761093 -0.076777523 1.4107152 -344.38008 0 1575900 -344.38008 -344.38008 -0.56069958 -0.53282422 -0.31927599 -0.82999852 -344.38008 0 1576000 -344.38008 -344.38008 -0.080448595 -0.085051239 -0.13346884 -0.022825704 -344.38008 0 1576100 -344.38008 -344.38008 -0.024994564 -0.099448872 -0.026815373 0.051280554 -344.38008 0 1576200 -344.38008 -344.38008 -0.0092570707 -0.049405718 -0.010262743 0.031897249 -344.38008 0 1576300 -344.38008 -344.38008 -0.0089875608 -0.036121689 -0.012066503 0.02122551 -344.38008 0 1576400 -344.38008 -344.38008 0.0014693917 0.00039078549 0.011789768 -0.0077723787 -344.38008 0 1576493 -344.38008 -344.38008 0.0019650937 0.0028655786 0.0011604143 0.0018692884 -344.38008 0 Loop time of 19.99 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 = -344.377983897 -344.380083058 -344.380083058 Force two-norm initial, final = 0.864941 4.67417e-06 Force max component initial, final = 0.710266 3.517e-06 Final line search alpha, max atom move = 1 3.517e-06 Iterations, force evaluations = 935 1870 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.138 | 18.138 | 18.138 | 0.0 | 90.73 Neigh | 0.63484 | 0.63484 | 0.63484 | 0.0 | 3.18 Comm | 0.27626 | 0.27626 | 0.27626 | 0.0 | 1.38 Output | 0.00037122 | 0.00037122 | 0.00037122 | 0.0 | 0.00 Modify | 0.0019939 | 0.0019939 | 0.0019939 | 0.0 | 0.01 Other | | 0.9387 | | | 4.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5878 ave 5878 max 5878 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35827 ave 35827 max 35827 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35827 Ave neighs/atom = 308.853 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 : 1576493 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1576493 -344.47154 -344.47154 -147.69654 380.95086 -178.86873 -645.17175 -344.47154 0 1576500 -344.47335 -344.47335 3.9996579 0.44800912 24.742016 -13.191052 -344.47335 0 1576600 -344.4742 -344.4742 -15.500145 -54.902973 21.261459 -12.858921 -344.4742 0 1576700 -344.47422 -344.47422 0.86096401 1.8508323 0.51386935 0.21819034 -344.47422 0 1576800 -344.47422 -344.47422 0.074599331 -0.44961992 0.2916601 0.38175781 -344.47422 0 1576900 -344.47422 -344.47422 0.003411703 0.013757414 -0.0015639068 -0.001958398 -344.47422 0 1577000 -344.47422 -344.47422 -8.0224378e-05 9.9219568e-05 -0.0002516146 -8.8278102e-05 -344.47422 0 1577024 -344.47422 -344.47422 -5.8715578e-06 -2.9525764e-05 -2.7814365e-05 3.9725456e-05 -344.47422 0 Loop time of 11.6301 on 1 procs for 531 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -344.471541489 -344.474223774 -344.474223774 Force two-norm initial, final = 0.972641 7.0487e-08 Force max component initial, final = 0.792003 4.87718e-08 Final line search alpha, max atom move = 1 4.87718e-08 Iterations, force evaluations = 531 1062 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.162 | 10.162 | 10.162 | 0.0 | 87.38 Neigh | 0.6496 | 0.6496 | 0.6496 | 0.0 | 5.59 Comm | 0.35424 | 0.35424 | 0.35424 | 0.0 | 3.05 Output | 0.00022483 | 0.00022483 | 0.00022483 | 0.0 | 0.00 Modify | 0.0011606 | 0.0011606 | 0.0011606 | 0.0 | 0.01 Other | | 0.4625 | | | 3.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5878 ave 5878 max 5878 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35854 ave 35854 max 35854 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35854 Ave neighs/atom = 309.086 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 : 1577024 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1577024 -344.56928 -344.56928 -171.75249 391.39139 -218.9513 -687.69756 -344.56928 0 1577100 -344.5722 -344.5722 -48.306075 -36.3831 -75.428459 -33.106665 -344.5722 0 1577200 -344.57226 -344.57226 1.5609166 1.41891 1.9227144 1.3411254 -344.57226 0 1577300 -344.57226 -344.57226 -0.38565278 -0.51963098 -0.15163245 -0.48569491 -344.57226 0 1577400 -344.57226 -344.57226 -0.0024523187 -0.04158554 0.0039399448 0.03028864 -344.57226 0 1577500 -344.57226 -344.57226 0.0026163037 0.010737273 -0.0032493161 0.00036095441 -344.57226 0 1577600 -344.57226 -344.57226 1.7729851e-05 -4.4953347e-07 7.2194621e-06 4.6419625e-05 -344.57226 0 1577700 -344.57226 -344.57226 7.8846125e-07 1.1859381e-06 5.0672838e-07 6.7271723e-07 -344.57226 0 1577800 -344.57226 -344.57226 -5.8787643e-08 -1.909628e-07 2.2638821e-09 1.2335986e-08 -344.57226 0 1577811 -344.57226 -344.57226 6.0427432e-09 3.4219592e-08 -4.1249198e-08 2.5157835e-08 -344.57226 0 Loop time of 17.0912 on 1 procs for 787 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -344.569281449 -344.572264285 -344.572264285 Force two-norm initial, final = 1.03535 7.40155e-11 Force max component initial, final = 0.844056 5.06261e-11 Final line search alpha, max atom move = 1 5.06261e-11 Iterations, force evaluations = 787 1574 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.032 | 15.032 | 15.032 | 0.0 | 87.95 Neigh | 0.92577 | 0.92577 | 0.92577 | 0.0 | 5.42 Comm | 0.27819 | 0.27819 | 0.27819 | 0.0 | 1.63 Output | 0.00030208 | 0.00030208 | 0.00030208 | 0.0 | 0.00 Modify | 0.0017283 | 0.0017283 | 0.0017283 | 0.0 | 0.01 Other | | 0.8528 | | | 4.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5878 ave 5878 max 5878 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35854 ave 35854 max 35854 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35854 Ave neighs/atom = 309.086 Neighbor list builds = 128 Dangerous builds = 79 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1577811 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1577811 -344.66272 -344.66272 -151.89246 408.92816 -222.74911 -641.85643 -344.66272 0 1577900 -344.66539 -344.66539 -13.889875 5.3072471 -34.75235 -12.224523 -344.66539 0 1578000 -344.66544 -344.66544 2.1106127 2.2270208 1.1865689 2.9182484 -344.66544 0 1578100 -344.66544 -344.66544 -1.0829996 -1.4051214 -0.75385573 -1.0900218 -344.66544 0 1578200 -344.66544 -344.66544 -0.067641434 -0.018306925 0.25018896 -0.43480633 -344.66544 0 1578300 -344.66544 -344.66544 -0.10762002 -0.085239261 -0.12864094 -0.10897987 -344.66544 0 1578400 -344.66544 -344.66544 0.061463795 0.072930566 0.11142053 4.0290457e-05 -344.66544 0 1578451 -344.66544 -344.66544 0.0032595329 -0.0039677783 -0.0019457693 0.015692146 -344.66544 0 Loop time of 13.76 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 = -344.662717471 -344.665441816 -344.665441816 Force two-norm initial, final = 0.998847 3.65805e-05 Force max component initial, final = 0.787638 1.92586e-05 Final line search alpha, max atom move = 1 1.92586e-05 Iterations, force evaluations = 640 1280 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.105 | 12.105 | 12.105 | 0.0 | 87.98 Neigh | 0.65161 | 0.65161 | 0.65161 | 0.0 | 4.74 Comm | 0.16025 | 0.16025 | 0.16025 | 0.0 | 1.16 Output | 0.00022125 | 0.00022125 | 0.00022125 | 0.0 | 0.00 Modify | 0.0013483 | 0.0013483 | 0.0013483 | 0.0 | 0.01 Other | | 0.8412 | | | 6.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5878 ave 5878 max 5878 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35878 ave 35878 max 35878 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35878 Ave neighs/atom = 309.293 Neighbor list builds = 88 Dangerous builds = 60 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1578451 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1578451 -344.74183 -344.74183 -119.01967 389.11111 -220.68138 -525.48875 -344.74183 0 1578500 -344.74366 -344.74366 7.564418 -2.1938172 22.599136 2.2879352 -344.74366 0 1578600 -344.74376 -344.74376 0.066074657 2.305127 -1.3614508 -0.74545219 -344.74376 0 1578700 -344.74376 -344.74376 -0.23593098 -1.8719574 -0.41062037 1.5747848 -344.74376 0 1578800 -344.74376 -344.74376 1.4649775 1.8864385 0.78101012 1.7274839 -344.74376 0 1578889 -344.74376 -344.74376 0.015665582 0.015746207 -0.021234582 0.05248512 -344.74376 0 Loop time of 9.65004 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 = -344.741831003 -344.74376404 -344.74376404 Force two-norm initial, final = 0.867652 9.70405e-05 Force max component initial, final = 0.644723 6.44013e-05 Final line search alpha, max atom move = 1 6.44013e-05 Iterations, force evaluations = 438 876 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.2762 | 8.2762 | 8.2762 | 0.0 | 85.76 Neigh | 0.54478 | 0.54478 | 0.54478 | 0.0 | 5.65 Comm | 0.13161 | 0.13161 | 0.13161 | 0.0 | 1.36 Output | 0.00016499 | 0.00016499 | 0.00016499 | 0.0 | 0.00 Modify | 0.021254 | 0.021254 | 0.021254 | 0.0 | 0.22 Other | | 0.676 | | | 7.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5869 ave 5869 max 5869 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35878 ave 35878 max 35878 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35878 Ave neighs/atom = 309.293 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 : 1578889 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1578889 -344.79548 -344.79548 -81.894784 326.04535 -217.76228 -353.96743 -344.79548 0 1578900 -344.79622 -344.79622 -25.182428 19.764493 0.34770866 -95.659486 -344.79622 0 1579000 -344.79641 -344.79641 -4.9360692 2.815804 -13.888209 -3.735803 -344.79641 0 1579100 -344.79641 -344.79641 0.44859777 -0.9837997 -1.8514105 4.1810035 -344.79641 0 1579200 -344.79641 -344.79641 -0.79496776 -0.82240908 -0.64948341 -0.91301078 -344.79641 0 1579300 -344.79641 -344.79641 0.25423567 0.49883419 0.288018 -0.024145185 -344.79641 0 1579400 -344.79641 -344.79641 0.025200288 0.034277102 0.027533293 0.013790469 -344.79641 0 1579491 -344.79641 -344.79641 -0.00011648949 -3.2464393e-05 -0.00032121324 4.2091562e-06 -344.79641 0 Loop time of 13.0253 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 = -344.795484188 -344.796413201 -344.796413201 Force two-norm initial, final = 0.660913 1.22968e-06 Force max component initial, final = 0.43422 3.94075e-07 Final line search alpha, max atom move = 1 3.94075e-07 Iterations, force evaluations = 602 1204 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.633 | 11.633 | 11.633 | 0.0 | 89.31 Neigh | 0.62743 | 0.62743 | 0.62743 | 0.0 | 4.82 Comm | 0.17426 | 0.17426 | 0.17426 | 0.0 | 1.34 Output | 0.0002377 | 0.0002377 | 0.0002377 | 0.0 | 0.00 Modify | 0.021561 | 0.021561 | 0.021561 | 0.0 | 0.17 Other | | 0.569 | | | 4.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5878 ave 5878 max 5878 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35854 ave 35854 max 35854 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35854 Ave neighs/atom = 309.086 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 : 1579491 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1579491 -344.81376 -344.81376 -33.739925 229.14957 -204.21788 -126.15146 -344.81376 0 1579500 -344.81389 -344.81389 -17.338707 -59.71486 39.742071 -32.043334 -344.81389 0 1579600 -344.81394 -344.81394 -2.3222491 -2.2475852 0.15511426 -4.8742764 -344.81394 0 1579700 -344.81394 -344.81394 0.090466781 -0.31074476 -0.24561435 0.82775945 -344.81394 0 1579800 -344.81394 -344.81394 0.016377307 0.17035556 -0.23613075 0.11490711 -344.81394 0 1579900 -344.81394 -344.81394 0.032926734 0.050341254 0.016032808 0.03240614 -344.81394 0 1580000 -344.81394 -344.81394 0.0037007104 0.0016244423 0.0058825799 0.003595109 -344.81394 0 1580100 -344.81394 -344.81394 4.2646871e-05 7.2612226e-05 1.7869687e-05 3.74587e-05 -344.81394 0 1580200 -344.81394 -344.81394 4.2536871e-09 7.4128151e-09 -5.2741136e-08 5.8089382e-08 -344.81394 0 1580269 -344.81394 -344.81394 -2.0673037e-08 1.4710175e-08 -3.8936344e-08 -3.7792942e-08 -344.81394 0 Loop time of 16.2027 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 = -344.813758112 -344.813941342 -344.813941342 Force two-norm initial, final = 0.410382 7.24139e-11 Force max component initial, final = 0.281078 4.77656e-11 Final line search alpha, max atom move = 1 4.77656e-11 Iterations, force evaluations = 778 1556 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.877 | 14.877 | 14.877 | 0.0 | 91.82 Neigh | 0.20044 | 0.20044 | 0.20044 | 0.0 | 1.24 Comm | 0.37483 | 0.37483 | 0.37483 | 0.0 | 2.31 Output | 0.00033379 | 0.00033379 | 0.00033379 | 0.0 | 0.00 Modify | 0.021969 | 0.021969 | 0.021969 | 0.0 | 0.14 Other | | 0.7277 | | | 4.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5879 ave 5879 max 5879 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35846 ave 35846 max 35846 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35846 Ave neighs/atom = 309.017 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 : 1580269 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1580269 -344.79069 -344.79069 49.437781 140.14802 -163.81457 171.97989 -344.79069 0 1580300 -344.7909 -344.7909 -2.5939116 3.7795167 -0.2722005 -11.289051 -344.7909 0 1580400 -344.79092 -344.79092 0.16464869 -0.70882106 -0.86768849 2.0704556 -344.79092 0 1580500 -344.79092 -344.79092 -1.8038824 -2.7163324 -2.4345165 -0.26079833 -344.79092 0 1580600 -344.79092 -344.79092 -0.76219142 -1.0981511 -0.78372657 -0.40469656 -344.79092 0 1580700 -344.79092 -344.79092 -0.068325679 -0.11758639 -0.10291434 0.015523696 -344.79092 0 1580800 -344.79092 -344.79092 -0.033153426 -0.078137426 -0.16609775 0.1447749 -344.79092 0 1580900 -344.79092 -344.79092 -0.10796307 -0.073255308 -0.10649939 -0.14413452 -344.79092 0 1581000 -344.79092 -344.79092 -0.0029248772 0.0004463164 -0.0056998873 -0.0035210608 -344.79092 0 1581100 -344.79092 -344.79092 -0.01559239 -0.014374788 -0.019577343 -0.012825039 -344.79092 0 1581200 -344.79092 -344.79092 -2.469994e-05 -0.0001565567 0.0001231128 -4.0655923e-05 -344.79092 0 1581300 -344.79092 -344.79092 -0.00024109953 -0.00029491005 -0.00025990864 -0.0001684799 -344.79092 0 1581400 -344.79092 -344.79092 3.4016041e-08 2.7449094e-08 3.6588255e-09 7.0940203e-08 -344.79092 0 1581418 -344.79092 -344.79092 -4.6593795e-09 -1.6496932e-09 1.1830413e-10 -1.2446749e-08 -344.79092 0 Loop time of 23.9413 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 = -344.790686592 -344.790921499 -344.790921499 Force two-norm initial, final = 0.344353 2.27981e-11 Force max component initial, final = 0.210946 1.52664e-11 Final line search alpha, max atom move = 1 1.52664e-11 Iterations, force evaluations = 1149 2298 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.921 | 21.921 | 21.921 | 0.0 | 91.56 Neigh | 0.26363 | 0.26363 | 0.26363 | 0.0 | 1.10 Comm | 0.44534 | 0.44534 | 0.44534 | 0.0 | 1.86 Output | 0.02087 | 0.02087 | 0.02087 | 0.0 | 0.09 Modify | 0.0023327 | 0.0023327 | 0.0023327 | 0.0 | 0.01 Other | | 1.288 | | | 5.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5880 ave 5880 max 5880 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35842 ave 35842 max 35842 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35842 Ave neighs/atom = 308.983 Neighbor list builds = 48 Dangerous builds = 26 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1581418 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1581418 -344.72563 -344.72563 109.23852 7.2294927 -127.36481 447.85089 -344.72563 0 1581500 -344.72691 -344.72691 4.4446715 14.689642 2.4311961 -3.7868232 -344.72691 0 1581600 -344.72692 -344.72692 0.11252636 -0.2379417 0.5760559 -0.00053512035 -344.72692 0 1581700 -344.72692 -344.72692 1.0109569 1.374124 1.3462291 0.31251746 -344.72692 0 1581800 -344.72692 -344.72692 0.2310684 0.095518163 0.30780202 0.28988501 -344.72692 0 1581900 -344.72692 -344.72692 -0.0051140554 0.086596588 -0.076200963 -0.025737791 -344.72692 0 1582000 -344.72692 -344.72692 -0.003177782 -0.0065015512 -0.0020248771 -0.0010069177 -344.72692 0 1582100 -344.72692 -344.72692 -0.00011123309 0.00050179292 -0.00054850996 -0.00028698223 -344.72692 0 1582200 -344.72692 -344.72692 -1.1868434e-09 -2.5423873e-09 5.1058183e-11 -1.0692011e-09 -344.72692 0 1582274 -344.72692 -344.72692 -1.0486118e-08 -1.8191968e-08 -9.8868587e-09 -3.3795284e-09 -344.72692 0 Loop time of 18.0461 on 1 procs for 856 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -344.725626082 -344.726921124 -344.726921124 Force two-norm initial, final = 0.593859 2.65405e-11 Force max component initial, final = 0.549348 2.23181e-11 Final line search alpha, max atom move = 1 2.23181e-11 Iterations, force evaluations = 856 1712 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.371 | 16.371 | 16.371 | 0.0 | 90.72 Neigh | 0.43651 | 0.43651 | 0.43651 | 0.0 | 2.42 Comm | 0.27356 | 0.27356 | 0.27356 | 0.0 | 1.52 Output | 0.00030923 | 0.00030923 | 0.00030923 | 0.0 | 0.00 Modify | 0.022135 | 0.022135 | 0.022135 | 0.0 | 0.12 Other | | 0.9423 | | | 5.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5881 ave 5881 max 5881 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35838 ave 35838 max 35838 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35838 Ave neighs/atom = 308.948 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 : 1582274 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1582274 -344.62389 -344.62389 164.64207 -113.66698 -95.838221 703.43141 -344.62389 0 1582300 -344.62661 -344.62661 -85.667234 -191.5517 -16.162736 -49.287263 -344.62661 0 1582400 -344.62698 -344.62698 2.3948853 -10.71357 2.5595739 15.338652 -344.62698 0 1582500 -344.62698 -344.62698 0.5426256 -1.4464652 -0.11301919 3.1873612 -344.62698 0 1582600 -344.62698 -344.62698 -0.035664339 -0.34384346 0.81626535 -0.5794149 -344.62698 0 1582700 -344.62699 -344.62699 -0.18730004 0.072377427 -0.74530414 0.11102658 -344.62699 0 1582800 -344.62699 -344.62699 0.013868718 0.073996385 -0.031836533 -0.00055369957 -344.62699 0 1582900 -344.62699 -344.62699 -0.0028678452 0.013671342 -0.0040222981 -0.018252579 -344.62699 0 1583000 -344.62699 -344.62699 1.7939271e-08 -2.219586e-07 1.9201564e-07 8.3760774e-08 -344.62699 0 1583100 -344.62699 -344.62699 7.4409114e-08 1.640376e-07 -1.0328061e-07 1.6247035e-07 -344.62699 0 1583171 -344.62699 -344.62699 8.0840128e-09 6.6025744e-09 1.0199188e-08 7.4502759e-09 -344.62699 0 Loop time of 19.3143 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 = -344.623891962 -344.626985139 -344.626985139 Force two-norm initial, final = 0.918126 2.37089e-11 Force max component initial, final = 0.862953 1.25146e-11 Final line search alpha, max atom move = 1 1.25146e-11 Iterations, force evaluations = 897 1794 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.132 | 17.132 | 17.132 | 0.0 | 88.70 Neigh | 0.80457 | 0.80457 | 0.80457 | 0.0 | 4.17 Comm | 0.39862 | 0.39862 | 0.39862 | 0.0 | 2.06 Output | 0.00034499 | 0.00034499 | 0.00034499 | 0.0 | 0.00 Modify | 0.0018384 | 0.0018384 | 0.0018384 | 0.0 | 0.01 Other | | 0.9773 | | | 5.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5890 ave 5890 max 5890 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35858 ave 35858 max 35858 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35858 Ave neighs/atom = 309.121 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 : 1583171 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1583171 -344.49508 -344.49508 213.00323 -215.89915 -58.140651 913.04948 -344.49508 0 1583200 -344.49971 -344.49971 -3.4347062 -30.70434 53.429269 -33.029047 -344.49971 0 1583300 -344.50008 -344.50008 -6.6554608 -14.620362 2.5209947 -7.8670156 -344.50008 0 1583400 -344.50009 -344.50009 1.3198437 1.1942695 0.77299158 1.9922701 -344.50009 0 1583500 -344.50009 -344.50009 -0.67439948 0.4755045 0.14182258 -2.6405255 -344.50009 0 1583600 -344.50009 -344.50009 0.0016034245 -0.0057938446 0.0080678695 0.0025362485 -344.50009 0 1583700 -344.50009 -344.50009 -0.0011844397 -0.0057878994 8.7343476e-05 0.0021472367 -344.50009 0 1583800 -344.50009 -344.50009 -2.7840973e-05 -1.6851066e-05 -4.1179793e-05 -2.5492059e-05 -344.50009 0 1583900 -344.50009 -344.50009 -9.1426103e-06 1.8670593e-06 5.3313286e-06 -3.4626219e-05 -344.50009 0 1584000 -344.50009 -344.50009 2.0978637e-09 5.7614748e-09 -2.8027136e-10 8.1238753e-10 -344.50009 0 1584033 -344.50009 -344.50009 -3.6458264e-09 -7.9467464e-09 -2.7854307e-09 -2.0530195e-10 -344.50009 0 Loop time of 18.3544 on 1 procs for 862 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -344.495075532 -344.500088438 -344.500088438 Force two-norm initial, final = 1.19901 1.26844e-11 Force max component initial, final = 1.12031 9.75478e-12 Final line search alpha, max atom move = 1 9.75478e-12 Iterations, force evaluations = 862 1724 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.63 | 16.63 | 16.63 | 0.0 | 90.61 Neigh | 0.40775 | 0.40775 | 0.40775 | 0.0 | 2.22 Comm | 0.45446 | 0.45446 | 0.45446 | 0.0 | 2.48 Output | 0.00039983 | 0.00039983 | 0.00039983 | 0.0 | 0.00 Modify | 0.0017505 | 0.0017505 | 0.0017505 | 0.0 | 0.01 Other | | 0.8598 | | | 4.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5890 ave 5890 max 5890 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35842 ave 35842 max 35842 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35842 Ave neighs/atom = 308.983 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 : 1584033 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1584033 -344.35035 -344.35035 255.11404 -277.88996 -25.582688 1068.8148 -344.35035 0 1584100 -344.3568 -344.3568 -18.882048 -36.918249 -14.082922 -5.6449719 -344.3568 0 1584200 -344.35692 -344.35692 1.229895 2.1901244 2.0950906 -0.59553005 -344.35692 0 1584300 -344.35692 -344.35692 1.019018 0.99057155 1.9102015 0.15628081 -344.35692 0 1584400 -344.35692 -344.35692 0.044063058 -0.091379347 -0.052917825 0.27648635 -344.35692 0 1584500 -344.35692 -344.35692 0.0048075844 0.014608108 0.012849348 -0.013034703 -344.35692 0 1584600 -344.35692 -344.35692 -0.0020840579 -0.0013863242 -0.0051962464 0.00033039698 -344.35692 0 1584700 -344.35692 -344.35692 0.00037078125 0.00011943496 0.00068079772 0.00031211107 -344.35692 0 1584800 -344.35692 -344.35692 1.0055413e-06 2.9567241e-06 2.3423527e-06 -2.2824529e-06 -344.35692 0 1584852 -344.35692 -344.35692 4.0951014e-09 2.1939797e-08 8.4526073e-10 -1.0499754e-08 -344.35692 0 Loop time of 17.4164 on 1 procs for 819 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -344.350351215 -344.356921304 -344.356921304 Force two-norm initial, final = 1.40642 3.82891e-11 Force max component initial, final = 1.31173 2.69404e-11 Final line search alpha, max atom move = 1 2.69404e-11 Iterations, force evaluations = 819 1638 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.562 | 15.562 | 15.562 | 0.0 | 89.35 Neigh | 0.46269 | 0.46269 | 0.46269 | 0.0 | 2.66 Comm | 0.33874 | 0.33874 | 0.33874 | 0.0 | 1.94 Output | 0.000283 | 0.000283 | 0.000283 | 0.0 | 0.00 Modify | 0.0016503 | 0.0016503 | 0.0016503 | 0.0 | 0.01 Other | | 1.051 | | | 6.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5898 ave 5898 max 5898 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35830 ave 35830 max 35830 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35830 Ave neighs/atom = 308.879 Neighbor list builds = 87 Dangerous builds = 52 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1584852 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1584852 -344.20088 -344.20088 261.86301 -329.51547 -1.8230213 1116.9275 -344.20088 0 1584900 -344.20762 -344.20762 16.195703 111.59529 31.486084 -94.494266 -344.20762 0 1585000 -344.2079 -344.2079 -3.4761119 -3.4873175 2.0484602 -8.9894785 -344.2079 0 1585100 -344.20791 -344.20791 2.33285 4.9934334 1.6437281 0.36138842 -344.20791 0 1585200 -344.20791 -344.20791 -0.9542304 -0.47447943 0.2371146 -2.6253264 -344.20791 0 1585300 -344.20791 -344.20791 -0.0076299545 -0.0028178729 0.0053748817 -0.025446872 -344.20791 0 1585370 -344.20791 -344.20791 0.0027992379 -0.00070385272 0.0027791956 0.0063223709 -344.20791 0 Loop time of 11.5272 on 1 procs for 518 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -344.200875879 -344.20790978 -344.20790978 Force two-norm initial, final = 1.48221 1.27285e-05 Force max component initial, final = 1.37118 7.76036e-06 Final line search alpha, max atom move = 1 7.76036e-06 Iterations, force evaluations = 518 1036 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.9316 | 9.9316 | 9.9316 | 0.0 | 86.16 Neigh | 0.7046 | 0.7046 | 0.7046 | 0.0 | 6.11 Comm | 0.27313 | 0.27313 | 0.27313 | 0.0 | 2.37 Output | 0.0001781 | 0.0001781 | 0.0001781 | 0.0 | 0.00 Modify | 0.0010741 | 0.0010741 | 0.0010741 | 0.0 | 0.01 Other | | 0.6166 | | | 5.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5890 ave 5890 max 5890 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35823 ave 35823 max 35823 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35823 Ave neighs/atom = 308.819 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 : 1585370 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1585370 -344.0554 -344.0554 258.58119 -351.61815 17.902039 1109.4597 -344.0554 0 1585400 -344.06172 -344.06172 15.512346 -124.86019 8.3729525 163.02428 -344.06172 0 1585500 -344.06217 -344.06217 -3.1688328 -6.0822172 -5.8461727 2.4218914 -344.06217 0 1585600 -344.06217 -344.06217 0.70101157 1.4635892 -0.19499916 0.83444464 -344.06217 0 1585700 -344.06217 -344.06217 0.36785694 -1.0579899 0.58987906 1.5716816 -344.06217 0 1585800 -344.06217 -344.06217 -0.012783979 -0.0357726 0.072539377 -0.075118713 -344.06217 0 1585892 -344.06217 -344.06217 -0.0049767866 0.071230238 -0.041101624 -0.045058974 -344.06217 0 Loop time of 11.2914 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 = -344.055400255 -344.062174304 -344.062174304 Force two-norm initial, final = 1.48023 0.00011798 Force max component initial, final = 1.36242 8.75178e-05 Final line search alpha, max atom move = 1 8.75178e-05 Iterations, force evaluations = 522 1044 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.109 | 10.109 | 10.109 | 0.0 | 89.53 Neigh | 0.53488 | 0.53488 | 0.53488 | 0.0 | 4.74 Comm | 0.23441 | 0.23441 | 0.23441 | 0.0 | 2.08 Output | 0.0002172 | 0.0002172 | 0.0002172 | 0.0 | 0.00 Modify | 0.0010533 | 0.0010533 | 0.0010533 | 0.0 | 0.01 Other | | 0.412 | | | 3.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5890 ave 5890 max 5890 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35823 ave 35823 max 35823 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35823 Ave neighs/atom = 308.819 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 : 1585892 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1585892 -343.92086 -343.92086 240.0768 -345.44069 22.82969 1042.8414 -343.92086 0 1585900 -343.92518 -343.92518 285.01253 -176.51863 483.96878 547.58744 -343.92518 0 1586000 -343.92668 -343.92668 -0.30805574 7.4596143 0.76877965 -9.1525612 -343.92668 0 1586100 -343.92673 -343.92673 0.49562617 3.7712268 0.048139972 -2.3324882 -343.92673 0 1586200 -343.92673 -343.92673 0.33592128 -0.32285218 2.6138963 -1.2832803 -343.92673 0 1586300 -343.92673 -343.92673 -0.065814199 -0.22927042 -0.11968589 0.15151371 -343.92673 0 1586400 -343.92673 -343.92673 0.00866925 0.041525925 0.048283742 -0.063801916 -343.92673 0 1586500 -343.92673 -343.92673 0.014143633 -0.014385089 0.039390996 0.017424991 -343.92673 0 1586600 -343.92673 -343.92673 0.00250002 0.0094398138 -0.0025074999 0.00056774596 -343.92673 0 1586700 -343.92673 -343.92673 4.0255887e-06 2.4359573e-06 5.1682396e-06 4.4725691e-06 -343.92673 0 1586800 -343.92673 -343.92673 -1.2924706e-09 -1.4546227e-08 -1.6641531e-09 1.2332968e-08 -343.92673 0 1586812 -343.92673 -343.92673 -8.231075e-09 -1.0788712e-08 -4.8999359e-09 -9.0045768e-09 -343.92673 0 Loop time of 19.7147 on 1 procs for 920 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.920863186 -343.926734332 -343.926734332 Force two-norm initial, final = 1.39641 1.92296e-11 Force max component initial, final = 1.281 1.32592e-11 Final line search alpha, max atom move = 1 1.32592e-11 Iterations, force evaluations = 920 1840 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.481 | 17.481 | 17.481 | 0.0 | 88.67 Neigh | 0.76579 | 0.76579 | 0.76579 | 0.0 | 3.88 Comm | 0.46947 | 0.46947 | 0.46947 | 0.0 | 2.38 Output | 0.016693 | 0.016693 | 0.016693 | 0.0 | 0.08 Modify | 0.0019248 | 0.0019248 | 0.0019248 | 0.0 | 0.01 Other | | 0.9794 | | | 4.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5881 ave 5881 max 5881 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35800 ave 35800 max 35800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35800 Ave neighs/atom = 308.621 Neighbor list builds = 123 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 : 1586812 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1586812 -343.8023 -343.8023 204.76096 -323.69562 21.243835 916.73466 -343.8023 0 1586900 -343.80681 -343.80681 -1.0685559 -4.345334 12.550462 -11.410796 -343.80681 0 1587000 -343.80686 -343.80686 2.0497744 0.50144696 5.1833688 0.46450729 -343.80686 0 1587100 -343.80686 -343.80686 1.3831322 0.78773693 0.81441111 2.5472486 -343.80686 0 1587200 -343.80687 -343.80687 -1.3027641 -0.37127573 -2.5535545 -0.98346211 -343.80687 0 1587300 -343.80687 -343.80687 -0.014742553 -0.02871059 -0.0075740078 -0.0079430596 -343.80687 0 1587400 -343.80687 -343.80687 -0.0060786009 -0.0081339004 0.0046061445 -0.014708047 -343.80687 0 1587500 -343.80687 -343.80687 4.7525821e-05 3.2866331e-06 -8.5942092e-06 0.00014788504 -343.80687 0 1587600 -343.80687 -343.80687 2.3494535e-08 3.70426e-08 2.0495487e-08 1.2945519e-08 -343.80687 0 1587700 -343.80687 -343.80687 -1.1278185e-09 -2.4140189e-08 1.7510538e-08 3.2461953e-09 -343.80687 0 1587741 -343.80687 -343.80687 -3.22229e-09 -1.1586498e-08 -7.3537057e-09 9.2733337e-09 -343.80687 0 Loop time of 19.8989 on 1 procs for 929 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.80230313 -343.806865136 -343.806865136 Force two-norm initial, final = 1.23596 2.04527e-11 Force max component initial, final = 1.12642 1.42429e-11 Final line search alpha, max atom move = 1 1.42429e-11 Iterations, force evaluations = 929 1858 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.752 | 17.752 | 17.752 | 0.0 | 89.21 Neigh | 0.65678 | 0.65678 | 0.65678 | 0.0 | 3.30 Comm | 0.31849 | 0.31849 | 0.31849 | 0.0 | 1.60 Output | 0.00035524 | 0.00035524 | 0.00035524 | 0.0 | 0.00 Modify | 0.0019855 | 0.0019855 | 0.0019855 | 0.0 | 0.01 Other | | 1.169 | | | 5.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5880 ave 5880 max 5880 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35787 ave 35787 max 35787 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35787 Ave neighs/atom = 308.509 Neighbor list builds = 106 Dangerous builds = 60 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1587741 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1587741 -343.70314 -343.70314 179.01193 -266.79665 19.357737 784.47471 -343.70314 0 1587800 -343.70631 -343.70631 3.9725645 4.4396049 -9.2748633 16.752952 -343.70631 0 1587900 -343.7064 -343.7064 -3.0979731 -1.4876663 0.37744692 -8.1837 -343.7064 0 1588000 -343.7064 -343.7064 0.75769978 1.3505574 0.54337682 0.37916517 -343.7064 0 1588100 -343.7064 -343.7064 0.42924542 0.43905331 0.71379658 0.13488635 -343.7064 0 1588200 -343.7064 -343.7064 0.032344591 -0.054349646 -0.094658904 0.24604232 -343.7064 0 1588300 -343.7064 -343.7064 0.077882678 0.16600139 0.085968975 -0.018322329 -343.7064 0 1588400 -343.7064 -343.7064 -0.18999069 -0.058691733 -0.21287017 -0.29841016 -343.7064 0 1588500 -343.7064 -343.7064 -0.0024668055 0.0067737001 -0.0087689625 -0.0054051541 -343.7064 0 1588600 -343.7064 -343.7064 2.4434745e-05 4.1583125e-05 2.7626855e-05 4.0942568e-06 -343.7064 0 1588651 -343.7064 -343.7064 1.1671257e-06 0.00010131483 -6.5065805e-05 -3.2747649e-05 -343.7064 0 Loop time of 19.6333 on 1 procs for 910 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.70314489 -343.706401945 -343.706401945 Force two-norm initial, final = 1.05272 1.63611e-07 Force max component initial, final = 0.964162 1.24567e-07 Final line search alpha, max atom move = 1 1.24567e-07 Iterations, force evaluations = 910 1820 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.294 | 17.294 | 17.294 | 0.0 | 88.09 Neigh | 0.84473 | 0.84473 | 0.84473 | 0.0 | 4.30 Comm | 0.4203 | 0.4203 | 0.4203 | 0.0 | 2.14 Output | 0.00035834 | 0.00035834 | 0.00035834 | 0.0 | 0.00 Modify | 0.0019138 | 0.0019138 | 0.0019138 | 0.0 | 0.01 Other | | 1.072 | | | 5.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5886 ave 5886 max 5886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35782 ave 35782 max 35782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35782 Ave neighs/atom = 308.466 Neighbor list builds = 124 Dangerous builds = 80 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1588651 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1588651 -343.62572 -343.62572 139.86556 -213.94243 21.326729 612.21237 -343.62572 0 1588700 -343.62765 -343.62765 -13.616039 -27.800707 -5.4627403 -7.5846691 -343.62765 0 1588800 -343.62773 -343.62773 -3.7008055 1.5694135 -3.5096885 -9.1621414 -343.62773 0 1588900 -343.62773 -343.62773 1.4760142 -0.21869653 1.1961437 3.4505955 -343.62773 0 1589000 -343.62773 -343.62773 -3.737943 -3.5844052 -4.0739832 -3.5554406 -343.62773 0 1589100 -343.62773 -343.62773 0.044320369 -0.29505179 -0.16738278 0.59539568 -343.62773 0 1589200 -343.62773 -343.62773 -0.018803097 -0.016325226 -0.013571113 -0.026512954 -343.62773 0 1589300 -343.62773 -343.62773 -0.020185903 -0.023283989 -0.01367936 -0.023594361 -343.62773 0 1589400 -343.62773 -343.62773 0.0011148696 0.0010013572 0.0010996796 0.0012435722 -343.62773 0 1589500 -343.62773 -343.62773 7.5690391e-08 3.6311239e-08 4.8052181e-08 1.4270775e-07 -343.62773 0 1589568 -343.62773 -343.62773 1.0118547e-08 -2.2567446e-09 1.5899091e-08 1.6713295e-08 -343.62773 0 Loop time of 20.2788 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 = -343.625722997 -343.627732365 -343.627732365 Force two-norm initial, final = 0.824156 2.95586e-11 Force max component initial, final = 0.752614 2.05452e-11 Final line search alpha, max atom move = 1 2.05452e-11 Iterations, force evaluations = 917 1834 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.586 | 17.586 | 17.586 | 0.0 | 86.72 Neigh | 1.2745 | 1.2745 | 1.2745 | 0.0 | 6.29 Comm | 0.43846 | 0.43846 | 0.43846 | 0.0 | 2.16 Output | 0.00035357 | 0.00035357 | 0.00035357 | 0.0 | 0.00 Modify | 0.0019741 | 0.0019741 | 0.0019741 | 0.0 | 0.01 Other | | 0.9776 | | | 4.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5886 ave 5886 max 5886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35766 ave 35766 max 35766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35766 Ave neighs/atom = 308.328 Neighbor list builds = 182 Dangerous builds = 124 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1589568 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1589568 -343.57147 -343.57147 93.202009 -159.15556 13.760883 425.00071 -343.57147 0 1589600 -343.57238 -343.57238 13.977705 23.293913 5.5272129 13.111988 -343.57238 0 1589700 -343.57245 -343.57245 2.055269 -1.7056649 8.1628494 -0.29137741 -343.57245 0 1589800 -343.57245 -343.57245 -0.53739264 -1.0636491 -0.45927628 -0.089252575 -343.57245 0 1589900 -343.57245 -343.57245 -0.30432347 -0.24147278 -0.31970461 -0.35179302 -343.57245 0 1590000 -343.57245 -343.57245 0.039783217 0.061788672 0.17083316 -0.11327218 -343.57245 0 1590100 -343.57245 -343.57245 0.046919583 0.10305094 0.029153604 0.0085542007 -343.57245 0 1590200 -343.57245 -343.57245 -0.047138104 -0.045395375 -0.0275113 -0.068507638 -343.57245 0 1590300 -343.57245 -343.57245 0.0062357685 0.0035086993 0.0080895686 0.0071090376 -343.57245 0 1590400 -343.57245 -343.57245 0.00079480518 0.00084963607 0.0011792596 0.00035551983 -343.57245 0 1590500 -343.57245 -343.57245 -0.00010147053 -0.0002376308 -5.3522089e-05 -1.3258703e-05 -343.57245 0 1590600 -343.57245 -343.57245 1.3861204e-05 1.1153208e-05 -3.9636352e-05 7.0066756e-05 -343.57245 0 1590700 -343.57245 -343.57245 -1.6835606e-08 5.7525261e-09 2.3370934e-08 -7.9630278e-08 -343.57245 0 1590800 -343.57245 -343.57245 4.492427e-09 1.3029056e-09 6.4269413e-09 5.7474339e-09 -343.57245 0 1590858 -343.57245 -343.57245 3.9195028e-09 1.7310622e-09 1.236076e-08 -2.333314e-09 -343.57245 0 Loop time of 26.983 on 1 procs for 1290 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.57146793 -343.572451535 -343.572451535 Force two-norm initial, final = 0.57693 1.58747e-11 Force max component initial, final = 0.522566 1.51997e-11 Final line search alpha, max atom move = 1 1.51997e-11 Iterations, force evaluations = 1290 2580 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.519 | 24.519 | 24.519 | 0.0 | 90.87 Neigh | 0.36891 | 0.36891 | 0.36891 | 0.0 | 1.37 Comm | 0.64323 | 0.64323 | 0.64323 | 0.0 | 2.38 Output | 0.00048947 | 0.00048947 | 0.00048947 | 0.0 | 0.00 Modify | 0.043455 | 0.043455 | 0.043455 | 0.0 | 0.16 Other | | 1.408 | | | 5.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5886 ave 5886 max 5886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35746 ave 35746 max 35746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35746 Ave neighs/atom = 308.155 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 : 1590858 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1590858 -343.54112 -343.54112 57.845827 -82.663159 11.682327 244.51831 -343.54112 0 1590900 -343.54143 -343.54143 -3.8733051 -5.6346981 -12.951891 6.9666734 -343.54143 0 1591000 -343.54145 -343.54145 -1.3784628 1.1227068 -0.95212488 -4.3059702 -343.54145 0 1591100 -343.54145 -343.54145 0.59954099 1.6991103 0.7546369 -0.6551242 -343.54145 0 1591200 -343.54146 -343.54146 -0.26482339 -0.45531751 0.19847686 -0.53762953 -343.54146 0 1591300 -343.54146 -343.54146 0.023657363 0.04644008 0.053066528 -0.02853452 -343.54146 0 1591400 -343.54146 -343.54146 0.0023942034 0.17779259 -0.0085319297 -0.16207805 -343.54146 0 1591500 -343.54146 -343.54146 0.0014608805 0.00066887044 0.0004707296 0.0032430413 -343.54146 0 1591534 -343.54146 -343.54146 -0.0040533007 -0.0071201398 -0.0034143374 -0.0016254248 -343.54146 0 Loop time of 14.2445 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 = -343.541123635 -343.54145534 -343.54145534 Force two-norm initial, final = 0.328407 9.96229e-06 Force max component initial, final = 0.300689 8.75678e-06 Final line search alpha, max atom move = 1 8.75678e-06 Iterations, force evaluations = 676 1352 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.055 | 13.055 | 13.055 | 0.0 | 91.65 Neigh | 0.1842 | 0.1842 | 0.1842 | 0.0 | 1.29 Comm | 0.27292 | 0.27292 | 0.27292 | 0.0 | 1.92 Output | 0.00025821 | 0.00025821 | 0.00025821 | 0.0 | 0.00 Modify | 0.001395 | 0.001395 | 0.001395 | 0.0 | 0.01 Other | | 0.7306 | | | 5.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5886 ave 5886 max 5886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35738 ave 35738 max 35738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35738 Ave neighs/atom = 308.086 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 : 1591534 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1591534 -343.53525 -343.53525 8.81498 -13.161807 -4.261284 43.868031 -343.53525 0 1591600 -343.53528 -343.53528 1.1635678 1.3891216 -0.66401029 2.765592 -343.53528 0 1591700 -343.53528 -343.53528 -2.0556814 -2.5773012 -1.52786 -2.0618828 -343.53528 0 1591800 -343.53528 -343.53528 0.13816985 0.15490018 0.053854693 0.20575468 -343.53528 0 1591900 -343.53528 -343.53528 -0.012096926 -0.031747606 -0.013104423 0.0085612503 -343.53528 0 1592000 -343.53528 -343.53528 -0.013529968 -0.017112224 -0.0049074753 -0.018570206 -343.53528 0 1592100 -343.53528 -343.53528 0.012439316 0.01227235 -0.0033221287 0.028367728 -343.53528 0 1592200 -343.53528 -343.53528 -0.0031752172 0.0065810391 -0.0019870219 -0.014119669 -343.53528 0 1592300 -343.53528 -343.53528 0.0001936553 0.00025316173 0.00023779541 9.0008764e-05 -343.53528 0 1592400 -343.53528 -343.53528 -1.3220498e-08 -1.5300752e-08 -3.175128e-08 7.3905398e-09 -343.53528 0 1592406 -343.53528 -343.53528 -1.2716417e-07 -7.3191619e-08 -2.030112e-07 -1.0528969e-07 -343.53528 0 Loop time of 18.0414 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 = -343.535252941 -343.535281698 -343.535281698 Force two-norm initial, final = 0.0616381 4.92176e-10 Force max component initial, final = 0.0539495 2.49669e-10 Final line search alpha, max atom move = 1 2.49669e-10 Iterations, force evaluations = 872 1744 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.85 | 16.85 | 16.85 | 0.0 | 93.40 Neigh | 0.049974 | 0.049974 | 0.049974 | 0.0 | 0.28 Comm | 0.29866 | 0.29866 | 0.29866 | 0.0 | 1.66 Output | 0.00032687 | 0.00032687 | 0.00032687 | 0.0 | 0.00 Modify | 0.0018435 | 0.0018435 | 0.0018435 | 0.0 | 0.01 Other | | 0.8405 | | | 4.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5877 ave 5877 max 5877 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35726 ave 35726 max 35726 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35726 Ave neighs/atom = 307.983 Neighbor list builds = 8 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1592406 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1592406 -343.55375 -343.55375 -41.54587 46.918072 -13.557958 -157.99773 -343.55375 0 1592500 -343.55388 -343.55388 0.016982805 1.5167029 -3.4413297 1.9755752 -343.55388 0 1592600 -343.55388 -343.55388 1.0169583 1.6836304 1.356337 0.0109076 -343.55388 0 1592700 -343.55388 -343.55388 0.030911579 0.031008291 0.022484873 0.039241574 -343.55388 0 1592800 -343.55388 -343.55388 -0.03956301 -0.044663976 0.0077876662 -0.081812719 -343.55388 0 1592900 -343.55388 -343.55388 -0.0023617746 0.0012017829 0.0016538955 -0.0099410022 -343.55388 0 1593000 -343.55388 -343.55388 0.00082288618 0.00061465984 0.00038405144 0.0014699473 -343.55388 0 1593100 -343.55388 -343.55388 -4.280602e-05 -0.00012782736 -3.7378972e-05 3.6788274e-05 -343.55388 0 1593200 -343.55388 -343.55388 -1.2694629e-07 -1.804967e-07 -9.7070312e-08 -1.0327185e-07 -343.55388 0 1593279 -343.55388 -343.55388 1.6315897e-09 5.0469909e-09 5.8588969e-09 -6.0111189e-09 -343.55388 0 Loop time of 18.3257 on 1 procs for 873 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.553752477 -343.553884439 -343.553884439 Force two-norm initial, final = 0.209728 1.63903e-11 Force max component initial, final = 0.19431 7.3927e-12 Final line search alpha, max atom move = 1 7.3927e-12 Iterations, force evaluations = 873 1746 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.708 | 16.708 | 16.708 | 0.0 | 91.17 Neigh | 0.25286 | 0.25286 | 0.25286 | 0.0 | 1.38 Comm | 0.32596 | 0.32596 | 0.32596 | 0.0 | 1.78 Output | 0.00034285 | 0.00034285 | 0.00034285 | 0.0 | 0.00 Modify | 0.001816 | 0.001816 | 0.001816 | 0.0 | 0.01 Other | | 1.036 | | | 5.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5877 ave 5877 max 5877 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35722 ave 35722 max 35722 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35722 Ave neighs/atom = 307.948 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 : 1593279 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1593279 -343.59653 -343.59653 -78.28429 110.17271 -13.911921 -331.11366 -343.59653 0 1593300 -343.59706 -343.59706 -13.110533 -73.835132 56.787453 -22.28392 -343.59706 0 1593400 -343.59714 -343.59714 1.0001821 -0.020831407 1.0738966 1.9474812 -343.59714 0 1593500 -343.59714 -343.59714 -0.34439086 0.40172311 -0.13446278 -1.3004329 -343.59714 0 1593600 -343.59714 -343.59714 -0.040694612 -0.13989432 -0.14983765 0.16764814 -343.59714 0 1593700 -343.59714 -343.59714 -0.098136652 0.11715792 -0.32179705 -0.089770831 -343.59714 0 1593800 -343.59714 -343.59714 -0.13087062 -0.052951698 -0.05564865 -0.28401152 -343.59714 0 1593900 -343.59714 -343.59714 -0.021096743 -0.11005256 0.078137455 -0.031375124 -343.59714 0 1594000 -343.59714 -343.59714 -0.0045427357 -0.012350262 -0.0072429728 0.0059650282 -343.59714 0 1594100 -343.59714 -343.59714 -0.0014606348 0.019739059 -0.0016727882 -0.022448175 -343.59714 0 1594200 -343.59714 -343.59714 0.00014121374 -0.00019946622 0.00028114536 0.00034196209 -343.59714 0 1594300 -343.59714 -343.59714 -0.00043796052 -0.00056751299 -0.00030500142 -0.00044136715 -343.59714 0 1594400 -343.59714 -343.59714 2.5591728e-06 2.5435837e-06 2.4104501e-06 2.7234848e-06 -343.59714 0 1594431 -343.59714 -343.59714 3.0977876e-08 2.7540827e-08 3.1948359e-08 3.3444442e-08 -343.59714 0 Loop time of 24.1419 on 1 procs for 1152 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.596534315 -343.597138537 -343.597138537 Force two-norm initial, final = 0.443569 7.42547e-11 Force max component initial, final = 0.407191 4.11297e-11 Final line search alpha, max atom move = 1 4.11297e-11 Iterations, force evaluations = 1152 2304 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.109 | 22.109 | 22.109 | 0.0 | 91.58 Neigh | 0.34894 | 0.34894 | 0.34894 | 0.0 | 1.45 Comm | 0.50324 | 0.50324 | 0.50324 | 0.0 | 2.08 Output | 0.00048089 | 0.00048089 | 0.00048089 | 0.0 | 0.00 Modify | 0.022845 | 0.022845 | 0.022845 | 0.0 | 0.09 Other | | 1.158 | | | 4.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5869 ave 5869 max 5869 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35730 ave 35730 max 35730 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35730 Ave neighs/atom = 308.017 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 : 1594431 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1594431 -343.66265 -343.66265 -116.27739 175.74792 -18.199537 -506.38056 -343.66265 0 1594500 -343.66404 -343.66404 -1.4419675 5.4076241 8.1170776 -17.850604 -343.66404 0 1594600 -343.66406 -343.66406 -1.0616533 -0.090436459 -0.68187444 -2.412649 -343.66406 0 1594700 -343.66407 -343.66407 0.33552907 0.27387874 0.37246583 0.36024264 -343.66407 0 1594800 -343.66407 -343.66407 0.32667721 0.32059145 0.17701557 0.48242462 -343.66407 0 1594900 -343.66407 -343.66407 -0.20550868 -0.24052593 -0.14145177 -0.23454833 -343.66407 0 1595000 -343.66407 -343.66407 0.012432349 -0.02715683 -0.011880335 0.076334211 -343.66407 0 1595100 -343.66407 -343.66407 0.030441111 0.062744034 0.031231872 -0.0026525733 -343.66407 0 1595173 -343.66407 -343.66407 0.0014275151 0.00018540508 -0.010374836 0.014471976 -343.66407 0 Loop time of 15.7868 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 = -343.662646168 -343.664065612 -343.664065612 Force two-norm initial, final = 0.680858 2.26486e-05 Force max component initial, final = 0.622663 1.7796e-05 Final line search alpha, max atom move = 1 1.7796e-05 Iterations, force evaluations = 742 1484 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.035 | 14.035 | 14.035 | 0.0 | 88.90 Neigh | 0.56335 | 0.56335 | 0.56335 | 0.0 | 3.57 Comm | 0.30802 | 0.30802 | 0.30802 | 0.0 | 1.95 Output | 0.00028396 | 0.00028396 | 0.00028396 | 0.0 | 0.00 Modify | 0.0017269 | 0.0017269 | 0.0017269 | 0.0 | 0.01 Other | | 0.8783 | | | 5.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5879 ave 5879 max 5879 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35739 ave 35739 max 35739 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35739 Ave neighs/atom = 308.095 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 : 1595173 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1595173 -343.75106 -343.75106 -145.05077 243.00659 -15.510025 -662.64888 -343.75106 0 1595200 -343.75329 -343.75329 -10.860481 -3.7536034 -32.191111 3.363272 -343.75329 0 1595300 -343.75353 -343.75353 -6.0006647 -2.8049471 -4.7095962 -10.487451 -343.75353 0 1595400 -343.75354 -343.75354 1.0216633 1.1085101 3.3888905 -1.4324108 -343.75354 0 1595500 -343.75354 -343.75354 -1.8993295 -5.0165253 -1.9560389 1.2745758 -343.75354 0 1595600 -343.75354 -343.75354 -0.4106405 -0.4265747 -0.41631461 -0.38903218 -343.75354 0 1595700 -343.75354 -343.75354 -0.073967085 0.090111326 -0.0081512464 -0.30386133 -343.75354 0 1595800 -343.75354 -343.75354 0.11422816 0.054495145 0.20431107 0.083878254 -343.75354 0 1595900 -343.75354 -343.75354 0.0010581043 -0.004103504 0.027929306 -0.020651489 -343.75354 0 1596000 -343.75354 -343.75354 0.023433272 0.045068639 0.016582856 0.0086483215 -343.75354 0 1596100 -343.75354 -343.75354 -0.01033695 -0.013274381 -0.0093667094 -0.0083697601 -343.75354 0 1596200 -343.75354 -343.75354 0.00084886633 0.0028194519 -1.0617583e-05 -0.00026223529 -343.75354 0 1596300 -343.75354 -343.75354 1.0954662e-07 -8.0807569e-07 -4.5475723e-07 1.5914728e-06 -343.75354 0 1596400 -343.75354 -343.75354 1.9177576e-08 5.0157948e-08 -1.0377572e-08 1.7752353e-08 -343.75354 0 1596414 -343.75354 -343.75354 6.8570597e-09 4.0845292e-10 1.8227866e-08 1.9348601e-09 -343.75354 0 Loop time of 26.4859 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 = -343.751060092 -343.753540686 -343.753540686 Force two-norm initial, final = 0.896184 2.96542e-11 Force max component initial, final = 0.814687 2.24069e-11 Final line search alpha, max atom move = 1 2.24069e-11 Iterations, force evaluations = 1241 2482 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.908 | 23.908 | 23.908 | 0.0 | 90.27 Neigh | 0.8183 | 0.8183 | 0.8183 | 0.0 | 3.09 Comm | 0.45357 | 0.45357 | 0.45357 | 0.0 | 1.71 Output | 0.00059295 | 0.00059295 | 0.00059295 | 0.0 | 0.00 Modify | 0.0028396 | 0.0028396 | 0.0028396 | 0.0 | 0.01 Other | | 1.303 | | | 4.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5872 ave 5872 max 5872 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35755 ave 35755 max 35755 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35755 Ave neighs/atom = 308.233 Neighbor list builds = 124 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 : 1596414 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1596414 -343.85996 -343.85996 -176.0791 289.04819 -13.764688 -803.52081 -343.85996 0 1596500 -343.86363 -343.86363 5.2786681 -16.048838 0.6432274 31.241614 -343.86363 0 1596600 -343.86368 -343.86368 5.334647 1.245063 6.3147468 8.4441313 -343.86368 0 1596700 -343.86368 -343.86368 0.10037152 0.24784572 -0.089631746 0.14290058 -343.86368 0 1596800 -343.86368 -343.86368 -0.20581739 -0.29435396 -1.1327474 0.80964917 -343.86368 0 1596900 -343.86368 -343.86368 -0.072863268 -0.26075958 0.11977605 -0.077606277 -343.86368 0 1597000 -343.86368 -343.86368 -0.089242075 -0.15478411 -0.090993975 -0.021948141 -343.86368 0 1597100 -343.86368 -343.86368 -0.098985134 -0.35959805 -0.002752165 0.065394812 -343.86368 0 1597200 -343.86368 -343.86368 -0.012461706 -0.090623254 0.15664149 -0.10340335 -343.86368 0 1597300 -343.86368 -343.86368 -2.0603286e-05 -5.3002596e-05 7.0778761e-05 -7.9586025e-05 -343.86368 0 1597400 -343.86368 -343.86368 4.3431098e-07 1.2862131e-05 3.5444803e-06 -1.5103678e-05 -343.86368 0 1597500 -343.86368 -343.86368 -3.1165846e-09 1.8187285e-08 -1.9016837e-08 -8.5202012e-09 -343.86368 0 1597515 -343.86368 -343.86368 2.3201163e-07 -7.5825784e-07 1.0627016e-06 3.9159111e-07 -343.86368 0 Loop time of 23.2338 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 = -343.859963175 -343.863682785 -343.863682785 Force two-norm initial, final = 1.08441 1.70877e-09 Force max component initial, final = 0.987684 1.30604e-09 Final line search alpha, max atom move = 1 1.30604e-09 Iterations, force evaluations = 1101 2202 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.722 | 20.722 | 20.722 | 0.0 | 89.19 Neigh | 0.67743 | 0.67743 | 0.67743 | 0.0 | 2.92 Comm | 0.51223 | 0.51223 | 0.51223 | 0.0 | 2.20 Output | 0.0005033 | 0.0005033 | 0.0005033 | 0.0 | 0.00 Modify | 0.0023417 | 0.0023417 | 0.0023417 | 0.0 | 0.01 Other | | 1.319 | | | 5.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5881 ave 5881 max 5881 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35759 ave 35759 max 35759 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35759 Ave neighs/atom = 308.267 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 : 1597515 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1597515 -343.98665 -343.98665 -212.17845 309.62726 -22.736988 -923.42563 -343.98665 0 1597600 -343.99156 -343.99156 -33.884467 1.3217502 -45.088438 -57.886712 -343.99156 0 1597700 -343.99164 -343.99164 -6.4982962 -7.8913175 -7.1291831 -4.4743879 -343.99164 0 1597800 -343.99164 -343.99164 -0.48844159 -0.52831089 -0.42030914 -0.51670474 -343.99164 0 1597900 -343.99164 -343.99164 0.14202005 0.11656737 0.74283707 -0.4333443 -343.99164 0 1598000 -343.99164 -343.99164 -0.0491805 0.083010547 0.021499312 -0.25205136 -343.99164 0 1598012 -343.99164 -343.99164 0.056338504 0.00015635282 0.015946254 0.15291291 -343.99164 0 Loop time of 10.8747 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 = -343.98665367 -343.991641066 -343.991641066 Force two-norm initial, final = 1.23753 0.000212148 Force max component initial, final = 1.1348 0.000187934 Final line search alpha, max atom move = 1 0.000187934 Iterations, force evaluations = 497 994 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.5374 | 9.5374 | 9.5374 | 0.0 | 87.70 Neigh | 0.55999 | 0.55999 | 0.55999 | 0.0 | 5.15 Comm | 0.13132 | 0.13132 | 0.13132 | 0.0 | 1.21 Output | 0.00018096 | 0.00018096 | 0.00018096 | 0.0 | 0.00 Modify | 0.021437 | 0.021437 | 0.021437 | 0.0 | 0.20 Other | | 0.6244 | | | 5.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5881 ave 5881 max 5881 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35782 ave 35782 max 35782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35782 Ave neighs/atom = 308.466 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 : 1598012 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1598012 -344.12685 -344.12685 -231.36982 321.14135 -21.805081 -993.44572 -344.12685 0 1598100 -344.13272 -344.13272 -24.683949 -10.38669 -62.185779 -1.4793766 -344.13272 0 1598200 -344.13284 -344.13284 2.5244369 5.8990195 6.2504167 -4.5761255 -344.13284 0 1598300 -344.13285 -344.13285 -1.8373474 -2.7107854 -0.35947744 -2.4417795 -344.13285 0 1598400 -344.13285 -344.13285 2.015262 0.40994925 1.7122251 3.9236118 -344.13285 0 1598500 -344.13285 -344.13285 -0.319913 -0.42307166 -0.32657261 -0.21009473 -344.13285 0 1598600 -344.13285 -344.13285 0.13463742 0.12674767 0.13934595 0.13781863 -344.13285 0 1598700 -344.13285 -344.13285 0.0053927256 0.076368051 -0.0091308951 -0.051058979 -344.13285 0 1598800 -344.13285 -344.13285 0.0014269773 0.0016114055 0.00076313831 0.0019063881 -344.13285 0 1598900 -344.13285 -344.13285 1.0380644e-07 8.6785058e-08 1.1903574e-07 1.0559854e-07 -344.13285 0 1598942 -344.13285 -344.13285 1.0425527e-08 8.401946e-09 1.2592419e-08 1.0282217e-08 -344.13285 0 Loop time of 20.0447 on 1 procs for 930 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -344.126854629 -344.132850586 -344.132850586 Force two-norm initial, final = 1.32798 3.98502e-11 Force max component initial, final = 1.2205 1.54672e-11 Final line search alpha, max atom move = 1 1.54672e-11 Iterations, force evaluations = 930 1860 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.722 | 17.722 | 17.722 | 0.0 | 88.41 Neigh | 0.87961 | 0.87961 | 0.87961 | 0.0 | 4.39 Comm | 0.3928 | 0.3928 | 0.3928 | 0.0 | 1.96 Output | 0.00036097 | 0.00036097 | 0.00036097 | 0.0 | 0.00 Modify | 0.0020669 | 0.0020669 | 0.0020669 | 0.0 | 0.01 Other | | 1.048 | | | 5.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5881 ave 5881 max 5881 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35790 ave 35790 max 35790 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35790 Ave neighs/atom = 308.534 Neighbor list builds = 120 Dangerous builds = 68 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1598942 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1598942 -344.27472 -344.27472 -238.52381 319.08638 -7.00782 -1027.65 -344.27472 0 1599000 -344.281 -344.281 -16.833073 -4.7924091 -34.714342 -10.992468 -344.281 0 1599100 -344.28125 -344.28125 12.997972 -9.678896 25.191713 23.481099 -344.28125 0 1599200 -344.28127 -344.28127 -1.0139822 -3.7989833 -1.0233648 1.7804016 -344.28127 0 1599300 -344.28127 -344.28127 -0.25021236 -0.1666318 0.078518504 -0.6625238 -344.28127 0 1599400 -344.28127 -344.28127 0.10215808 -0.45133763 0.29343805 0.46437381 -344.28127 0 1599500 -344.28127 -344.28127 -0.0061232997 -0.0033072735 -0.0053363788 -0.0097262467 -344.28127 0 1599600 -344.28127 -344.28127 7.1147219e-06 -3.2897769e-06 -7.3066745e-07 2.536461e-05 -344.28127 0 1599700 -344.28127 -344.28127 -4.6441931e-06 -1.5176746e-06 -8.7798323e-07 -1.1536921e-05 -344.28127 0 1599722 -344.28127 -344.28127 8.9587195e-08 1.7499721e-08 2.9152494e-09 2.4834662e-07 -344.28127 0 Loop time of 17.0968 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 = -344.274719919 -344.281268181 -344.281268181 Force two-norm initial, final = 1.36906 3.06952e-10 Force max component initial, final = 1.26214 3.05061e-10 Final line search alpha, max atom move = 1 3.05061e-10 Iterations, force evaluations = 780 1560 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.094 | 15.094 | 15.094 | 0.0 | 88.29 Neigh | 0.8029 | 0.8029 | 0.8029 | 0.0 | 4.70 Comm | 0.33727 | 0.33727 | 0.33727 | 0.0 | 1.97 Output | 0.00029397 | 0.00029397 | 0.00029397 | 0.0 | 0.00 Modify | 0.001698 | 0.001698 | 0.001698 | 0.0 | 0.01 Other | | 0.8607 | | | 5.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5881 ave 5881 max 5881 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35810 ave 35810 max 35810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35810 Ave neighs/atom = 308.707 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 : 1599722 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1599722 -344.42213 -344.42213 -232.1375 290.44184 13.597547 -1000.4519 -344.42213 0 1599800 -344.42843 -344.42843 -52.063458 3.3979378 -33.532935 -126.05538 -344.42843 0 1599900 -344.42858 -344.42858 -5.7977709 -8.6973431 -9.2718669 0.57589727 -344.42858 0 1600000 -344.42858 -344.42858 1.2165921 -0.8288673 0.1449963 4.3336472 -344.42858 0 1600100 -344.42859 -344.42859 -0.23125796 -0.50861097 -1.3882296 1.2030667 -344.42859 0 1600200 -344.42859 -344.42859 -0.20149796 0.054382729 -0.35067166 -0.30820495 -344.42859 0 1600300 -344.42859 -344.42859 0.15459054 0.21276243 0.28143449 -0.03042529 -344.42859 0 1600400 -344.42859 -344.42859 0.043585675 0.091876775 0.026882874 0.011997375 -344.42859 0 1600500 -344.42859 -344.42859 0.00086126393 -0.00045517015 0.0021343202 0.00090464176 -344.42859 0 1600600 -344.42859 -344.42859 4.4835975e-05 -3.0324073e-05 -4.2584738e-05 0.00020741674 -344.42859 0 1600674 -344.42859 -344.42859 1.983817e-06 -2.182132e-06 5.8014814e-06 2.3321016e-06 -344.42859 0 Loop time of 20.5373 on 1 procs for 952 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -344.422133424 -344.428585568 -344.428585568 Force two-norm initial, final = 1.32704 8.24796e-09 Force max component initial, final = 1.22837 7.1216e-09 Final line search alpha, max atom move = 1 7.1216e-09 Iterations, force evaluations = 952 1904 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.332 | 18.332 | 18.332 | 0.0 | 89.26 Neigh | 0.87932 | 0.87932 | 0.87932 | 0.0 | 4.28 Comm | 0.40753 | 0.40753 | 0.40753 | 0.0 | 1.98 Output | 0.00040984 | 0.00040984 | 0.00040984 | 0.0 | 0.00 Modify | 0.002346 | 0.002346 | 0.002346 | 0.0 | 0.01 Other | | 0.9155 | | | 4.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5881 ave 5881 max 5881 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35830 ave 35830 max 35830 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35830 Ave neighs/atom = 308.879 Neighbor list builds = 118 Dangerous builds = 70 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1600674 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1600674 -344.55941 -344.55941 -217.14962 234.76833 36.838592 -923.05577 -344.55941 0 1600700 -344.56402 -344.56402 40.580585 133.9751 -92.934274 80.700928 -344.56402 0 1600800 -344.56489 -344.56489 2.579639 1.9876774 5.443619 0.30762066 -344.56489 0 1600900 -344.56493 -344.56493 0.52589159 2.1398557 -3.8586059 3.296425 -344.56493 0 1601000 -344.56493 -344.56493 0.15453803 0.14235782 0.15432294 0.16693334 -344.56493 0 1601100 -344.56493 -344.56493 0.14957903 0.2535632 0.10675859 0.088415314 -344.56493 0 1601200 -344.56493 -344.56493 -0.21468043 -0.25206204 -0.16930232 -0.22267694 -344.56493 0 1601300 -344.56493 -344.56493 0.0061189898 0.0052836245 0.0050465889 0.0080267562 -344.56493 0 1601348 -344.56493 -344.56493 -0.0015169683 -0.0020741697 0.002870396 -0.0053471313 -344.56493 0 Loop time of 14.8101 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 = -344.559405394 -344.564928244 -344.564928244 Force two-norm initial, final = 1.2148 8.14448e-06 Force max component initial, final = 1.13301 6.5645e-06 Final line search alpha, max atom move = 1 6.5645e-06 Iterations, force evaluations = 674 1348 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.818 | 12.818 | 12.818 | 0.0 | 86.55 Neigh | 0.89977 | 0.89977 | 0.89977 | 0.0 | 6.08 Comm | 0.40659 | 0.40659 | 0.40659 | 0.0 | 2.75 Output | 0.00030088 | 0.00030088 | 0.00030088 | 0.0 | 0.00 Modify | 0.0017343 | 0.0017343 | 0.0017343 | 0.0 | 0.01 Other | | 0.684 | | | 4.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5881 ave 5881 max 5881 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35830 ave 35830 max 35830 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35830 Ave neighs/atom = 308.879 Neighbor list builds = 121 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 : 1601348 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1601348 -344.67574 -344.67574 -184.33979 146.42012 74.644087 -774.08357 -344.67574 0 1601400 -344.67952 -344.67952 -37.262597 -12.482483 -45.955302 -53.350007 -344.67952 0 1601500 -344.67967 -344.67967 2.8326135 5.3113844 8.6885185 -5.5020622 -344.67967 0 1601600 -344.67968 -344.67968 -2.0826318 -1.1519172 -4.2365763 -0.85940185 -344.67968 0 1601700 -344.67968 -344.67968 -0.07554211 -0.31393273 1.0366576 -0.94935124 -344.67968 0 1601800 -344.67968 -344.67968 0.071659741 0.26010144 -0.30832361 0.26320139 -344.67968 0 1601900 -344.67968 -344.67968 0.0072215477 -0.0095818205 0.051754108 -0.020507644 -344.67968 0 1601961 -344.67968 -344.67968 0.033112591 0.035006441 0.0037703525 0.060560979 -344.67968 0 Loop time of 14.1143 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 = -344.675744511 -344.679679649 -344.679679649 Force two-norm initial, final = 1.00949 0.000101226 Force max component initial, final = 0.949913 7.43283e-05 Final line search alpha, max atom move = 1 7.43283e-05 Iterations, force evaluations = 613 1226 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.647 | 11.647 | 11.647 | 0.0 | 82.52 Neigh | 1.5351 | 1.5351 | 1.5351 | 0.0 | 10.88 Comm | 0.28281 | 0.28281 | 0.28281 | 0.0 | 2.00 Output | 0.0002439 | 0.0002439 | 0.0002439 | 0.0 | 0.00 Modify | 0.0014143 | 0.0014143 | 0.0014143 | 0.0 | 0.01 Other | | 0.6475 | | | 4.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5879 ave 5879 max 5879 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35842 ave 35842 max 35842 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35842 Ave neighs/atom = 308.983 Neighbor list builds = 201 Dangerous builds = 137 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1601961 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1601961 -344.76071 -344.76071 -134.23393 42.309419 112.90186 -557.91307 -344.76071 0 1602000 -344.76262 -344.76262 7.9038639 18.039116 16.55971 -10.887234 -344.76262 0 1602100 -344.76277 -344.76277 2.8417705 2.8733015 5.3137639 0.3382461 -344.76277 0 1602200 -344.76278 -344.76278 0.048722866 -0.78298804 1.2336739 -0.30451727 -344.76278 0 1602300 -344.76279 -344.76279 0.65958109 -0.019265556 -1.5979113 3.5959201 -344.76279 0 1602400 -344.76279 -344.76279 0.42324913 0.63195099 0.74065372 -0.10285733 -344.76279 0 1602500 -344.76279 -344.76279 -0.063490685 -0.12170222 0.15872501 -0.22749485 -344.76279 0 1602600 -344.76279 -344.76279 -0.084359761 -0.053477623 -0.035479429 -0.16412223 -344.76279 0 1602700 -344.76279 -344.76279 -0.0012084777 -0.03227877 0.016426047 0.01222729 -344.76279 0 1602760 -344.76279 -344.76279 0.00031256489 0.0018473347 0.0022339804 -0.0031436204 -344.76279 0 Loop time of 17.2882 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 = -344.760713554 -344.762786354 -344.762786354 Force two-norm initial, final = 0.728674 5.28592e-06 Force max component initial, final = 0.684491 3.85729e-06 Final line search alpha, max atom move = 1 3.85729e-06 Iterations, force evaluations = 799 1598 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.133 | 15.133 | 15.133 | 0.0 | 87.54 Neigh | 0.72496 | 0.72496 | 0.72496 | 0.0 | 4.19 Comm | 0.36839 | 0.36839 | 0.36839 | 0.0 | 2.13 Output | 0.00036621 | 0.00036621 | 0.00036621 | 0.0 | 0.00 Modify | 0.022257 | 0.022257 | 0.022257 | 0.0 | 0.13 Other | | 1.039 | | | 6.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5878 ave 5878 max 5878 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35850 ave 35850 max 35850 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35850 Ave neighs/atom = 309.052 Neighbor list builds = 114 Dangerous builds = 67 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1602760 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1602760 -344.80614 -344.80614 -67.685088 -66.047874 153.4591 -290.46649 -344.80614 0 1602800 -344.8067 -344.8067 -2.0743202 -1.6600453 0.14511942 -4.7080348 -344.8067 0 1602900 -344.80674 -344.80674 -3.5123248 -4.3617219 -8.1565097 1.981257 -344.80674 0 1603000 -344.80674 -344.80674 -0.50615344 -0.59506709 -1.2022244 0.27883117 -344.80674 0 1603100 -344.80674 -344.80674 -0.0889546 -0.12145053 -0.1369596 -0.0084536655 -344.80674 0 1603200 -344.80674 -344.80674 -0.02186841 -0.20263419 0.13717059 -0.00014162965 -344.80674 0 1603300 -344.80674 -344.80674 7.8326509e-05 0.030478209 -0.0432923 0.01304907 -344.80674 0 1603400 -344.80674 -344.80674 0.030793807 -0.037426546 0.10682445 0.022983513 -344.80674 0 1603500 -344.80674 -344.80674 -0.0022637614 0.0052967105 0.01108017 -0.023168164 -344.80674 0 1603600 -344.80674 -344.80674 -0.00076837021 -0.00038092063 -0.00023750826 -0.0016866817 -344.80674 0 1603656 -344.80674 -344.80674 -1.2849193e-05 -2.0907799e-05 -1.1776015e-05 -5.8637658e-06 -344.80674 0 Loop time of 18.7025 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 = -344.806135262 -344.806741171 -344.806741171 Force two-norm initial, final = 0.425361 3.11062e-08 Force max component initial, final = 0.356315 2.56464e-08 Final line search alpha, max atom move = 1 2.56464e-08 Iterations, force evaluations = 896 1792 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.333 | 17.333 | 17.333 | 0.0 | 92.68 Neigh | 0.24755 | 0.24755 | 0.24755 | 0.0 | 1.32 Comm | 0.26236 | 0.26236 | 0.26236 | 0.0 | 1.40 Output | 0.00036287 | 0.00036287 | 0.00036287 | 0.0 | 0.00 Modify | 0.022303 | 0.022303 | 0.022303 | 0.0 | 0.12 Other | | 0.837 | | | 4.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5886 ave 5886 max 5886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35866 ave 35866 max 35866 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35866 Ave neighs/atom = 309.19 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 : 1603656 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1603656 -344.809 -344.809 -8.9219785 -196.18164 186.12136 -16.705658 -344.809 0 1603700 -344.80907 -344.80907 -5.6664314 -3.0958525 -5.9196091 -7.9838325 -344.80907 0 1603800 -344.80907 -344.80907 -0.092892 -0.26438961 -0.27605958 0.26177319 -344.80907 0 1603900 -344.80907 -344.80907 0.24911689 1.032097 -0.97515082 0.69040451 -344.80907 0 1604000 -344.80907 -344.80907 0.15068989 0.20762064 0.14839346 0.096055573 -344.80907 0 1604100 -344.80907 -344.80907 1.5525634e-05 -9.5476285e-05 -6.234701e-07 0.00014267666 -344.80907 0 1604200 -344.80907 -344.80907 4.534026e-06 1.6724033e-05 -5.9039779e-06 2.7820229e-06 -344.80907 0 1604271 -344.80907 -344.80907 -1.2237908e-08 -1.2385483e-08 -1.6977161e-08 -7.351079e-09 -344.80907 0 Loop time of 12.9703 on 1 procs for 615 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -344.809000146 -344.809072903 -344.809072903 Force two-norm initial, final = 0.333579 5.56792e-11 Force max component initial, final = 0.240638 2.08213e-11 Final line search alpha, max atom move = 1 2.08213e-11 Iterations, force evaluations = 615 1230 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.669 | 11.669 | 11.669 | 0.0 | 89.97 Neigh | 0.3839 | 0.3839 | 0.3839 | 0.0 | 2.96 Comm | 0.16007 | 0.16007 | 0.16007 | 0.0 | 1.23 Output | 0.00022197 | 0.00022197 | 0.00022197 | 0.0 | 0.00 Modify | 0.0012784 | 0.0012784 | 0.0012784 | 0.0 | 0.01 Other | | 0.7555 | | | 5.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5886 ave 5886 max 5886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35886 ave 35886 max 35886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35886 Ave neighs/atom = 309.362 Neighbor list builds = 50 Dangerous builds = 30 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1604271 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1604271 -344.77262 -344.77262 64.903228 -286.48723 219.80401 261.39291 -344.77262 0 1604300 -344.77309 -344.77309 -62.784356 -50.790156 -64.940287 -72.622623 -344.77309 0 1604400 -344.77313 -344.77313 -1.434216 0.6272891 -2.6628425 -2.2670947 -344.77313 0 1604500 -344.77314 -344.77314 -1.6235758 -0.15943243 0.1548793 -4.8661743 -344.77314 0 1604600 -344.77314 -344.77314 0.23191522 0.42122165 0.40705742 -0.13253342 -344.77314 0 1604700 -344.77314 -344.77314 -0.031704064 -0.083461412 0.033754339 -0.045405119 -344.77314 0 1604800 -344.77314 -344.77314 -1.940357e-05 0.00011193156 -0.00016743594 -2.7063282e-06 -344.77314 0 1604900 -344.77314 -344.77314 9.8530966e-06 1.3251488e-05 2.0000002e-05 -3.6922001e-06 -344.77314 0 1605000 -344.77314 -344.77314 5.0265615e-07 -7.5643238e-06 9.147196e-06 -7.4903793e-08 -344.77314 0 1605100 -344.77314 -344.77314 -2.47062e-09 -3.911136e-09 -1.8081674e-09 -1.6925566e-09 -344.77314 0 1605150 -344.77314 -344.77314 -1.6037044e-09 -4.6297547e-10 1.092457e-09 -5.4405948e-09 -344.77314 0 Loop time of 18.4818 on 1 procs for 879 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -344.772622282 -344.77313705 -344.77313705 Force two-norm initial, final = 0.554932 7.30844e-12 Force max component initial, final = 0.351405 6.67306e-12 Final line search alpha, max atom move = 1 6.67306e-12 Iterations, force evaluations = 879 1758 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.671 | 16.671 | 16.671 | 0.0 | 90.20 Neigh | 0.45218 | 0.45218 | 0.45218 | 0.0 | 2.45 Comm | 0.37677 | 0.37677 | 0.37677 | 0.0 | 2.04 Output | 0.0003531 | 0.0003531 | 0.0003531 | 0.0 | 0.00 Modify | 0.0018063 | 0.0018063 | 0.0018063 | 0.0 | 0.01 Other | | 0.9799 | | | 5.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5886 ave 5886 max 5886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35882 ave 35882 max 35882 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35882 Ave neighs/atom = 309.328 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 : 1605150 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1605150 -344.70508 -344.70508 108.41217 -374.88605 232.675 467.44755 -344.70508 0 1605200 -344.70649 -344.70649 19.970966 2.8667146 48.406975 8.6392082 -344.70649 0 1605300 -344.70655 -344.70655 1.3841023 1.3220929 1.3496024 1.4806117 -344.70655 0 1605400 -344.70655 -344.70655 -0.13227212 -0.18228281 0.077228601 -0.29176216 -344.70655 0 1605500 -344.70655 -344.70655 -0.16979763 -0.12290708 -0.12729639 -0.25918943 -344.70655 0 1605600 -344.70655 -344.70655 0.06074492 0.049027703 0.07798533 0.055221727 -344.70655 0 1605602 -344.70655 -344.70655 -0.0087754334 -0.0160364 -0.0021816533 -0.0081082472 -344.70655 0 Loop time of 9.93159 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 = -344.70507729 -344.706550706 -344.706550706 Force two-norm initial, final = 0.806469 2.78299e-05 Force max component initial, final = 0.573409 1.96794e-05 Final line search alpha, max atom move = 1 1.96794e-05 Iterations, force evaluations = 452 904 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.6235 | 8.6235 | 8.6235 | 0.0 | 86.83 Neigh | 0.59152 | 0.59152 | 0.59152 | 0.0 | 5.96 Comm | 0.24607 | 0.24607 | 0.24607 | 0.0 | 2.48 Output | 0.00017834 | 0.00017834 | 0.00017834 | 0.0 | 0.00 Modify | 0.00095773 | 0.00095773 | 0.00095773 | 0.0 | 0.01 Other | | 0.4694 | | | 4.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5886 ave 5886 max 5886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35878 ave 35878 max 35878 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35878 Ave neighs/atom = 309.293 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 : 1605602 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1605602 -344.7713 -344.7713 -103.36636 -1.8019934 133.03012 -441.32722 -344.7713 0 1605700 -344.77257 -344.77257 6.2369616 3.8579265 1.6010207 13.251938 -344.77257 0 1605800 -344.77258 -344.77258 -1.3214907 0.71798322 -2.2635287 -2.4189268 -344.77258 0 1605900 -344.77258 -344.77258 -0.22182141 -0.36407735 0.56089047 -0.86227735 -344.77258 0 1606000 -344.77258 -344.77258 -0.013157746 0.024176521 -0.0027185771 -0.060931183 -344.77258 0 1606100 -344.77258 -344.77258 0.045028765 0.027385554 0.023914925 0.083785817 -344.77258 0 1606131 -344.77258 -344.77258 0.025156325 0.024059265 0.041489175 0.009920536 -344.77258 0 Loop time of 11.3364 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 = -344.771298988 -344.772580465 -344.772580465 Force two-norm initial, final = 0.587401 7.06319e-05 Force max component initial, final = 0.541429 5.08895e-05 Final line search alpha, max atom move = 1 5.08895e-05 Iterations, force evaluations = 529 1058 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.9387 | 9.9387 | 9.9387 | 0.0 | 87.67 Neigh | 0.43477 | 0.43477 | 0.43477 | 0.0 | 3.84 Comm | 0.23387 | 0.23387 | 0.23387 | 0.0 | 2.06 Output | 0.00018907 | 0.00018907 | 0.00018907 | 0.0 | 0.00 Modify | 0.021512 | 0.021512 | 0.021512 | 0.0 | 0.19 Other | | 0.7073 | | | 6.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5886 ave 5886 max 5886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35938 ave 35938 max 35938 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35938 Ave neighs/atom = 309.81 Neighbor list builds = 70 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 : 1606131 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1606131 -344.69553 -344.69553 123.43623 -432.93698 275.41285 527.83284 -344.69553 0 1606200 -344.69734 -344.69734 -4.060187 -1.4083229 0.91068478 -11.682923 -344.69734 0 1606300 -344.69739 -344.69739 0.051600635 0.89758856 1.3294075 -2.0721941 -344.69739 0 1606400 -344.69739 -344.69739 -2.7782083 -3.1232309 -1.9875739 -3.2238201 -344.69739 0 1606500 -344.69739 -344.69739 0.03436276 0.3088465 -0.16159844 -0.044159782 -344.69739 0 1606600 -344.69739 -344.69739 0.0097270677 0.032963004 -0.0015226457 -0.0022591551 -344.69739 0 1606699 -344.69739 -344.69739 -0.0018190057 -0.0031167712 -0.00023827333 -0.0021019726 -344.69739 0 Loop time of 12.2256 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 = -344.695531167 -344.697388776 -344.697388776 Force two-norm initial, final = 0.922933 6.55641e-06 Force max component initial, final = 0.647484 3.82499e-06 Final line search alpha, max atom move = 1 3.82499e-06 Iterations, force evaluations = 568 1136 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.792 | 10.792 | 10.792 | 0.0 | 88.27 Neigh | 0.55589 | 0.55589 | 0.55589 | 0.0 | 4.55 Comm | 0.23253 | 0.23253 | 0.23253 | 0.0 | 1.90 Output | 0.00019312 | 0.00019312 | 0.00019312 | 0.0 | 0.00 Modify | 0.0012374 | 0.0012374 | 0.0012374 | 0.0 | 0.01 Other | | 0.6441 | | | 5.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5886 ave 5886 max 5886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35926 ave 35926 max 35926 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35926 Ave neighs/atom = 309.707 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 : 1606699 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1606699 -344.60695 -344.60695 138.18752 -452.9408 261.37755 606.12582 -344.60695 0 1606700 -344.6072 -344.6072 -136.18564 -150.38659 -48.499864 -209.67046 -344.6072 0 1606800 -344.60937 -344.60937 -3.357775 -9.5753824 -0.79006093 0.29211823 -344.60937 0 1606900 -344.60939 -344.60939 -9.1878558 -7.0171535 -14.125276 -6.4211374 -344.60939 0 1607000 -344.60939 -344.60939 -0.21184679 0.22872064 -0.075126517 -0.78913451 -344.60939 0 1607100 -344.60939 -344.60939 0.22235432 0.2575488 -0.037298384 0.44681253 -344.60939 0 1607200 -344.60939 -344.60939 -0.041816637 -0.014061071 -0.01969993 -0.09168891 -344.60939 0 1607300 -344.60939 -344.60939 0.038826689 -0.012965302 0.040833355 0.088612014 -344.60939 0 1607400 -344.60939 -344.60939 -0.026078133 -0.027756374 -0.022254712 -0.028223312 -344.60939 0 1607500 -344.60939 -344.60939 -1.3160348e-05 -1.530649e-05 -1.2084497e-05 -1.2090057e-05 -344.60939 0 1607600 -344.60939 -344.60939 -6.6204546e-09 -9.2466141e-09 -3.7715317e-09 -6.8432181e-09 -344.60939 0 1607626 -344.60939 -344.60939 -6.2081521e-09 4.3656922e-08 -4.2370218e-08 -1.991116e-08 -344.60939 0 Loop time of 19.8643 on 1 procs for 927 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -344.606948295 -344.609393689 -344.609393689 Force two-norm initial, final = 1.00705 8.16086e-11 Force max component initial, final = 0.74362 5.35849e-11 Final line search alpha, max atom move = 1 5.35849e-11 Iterations, force evaluations = 927 1854 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.859 | 17.859 | 17.859 | 0.0 | 89.91 Neigh | 0.70242 | 0.70242 | 0.70242 | 0.0 | 3.54 Comm | 0.33855 | 0.33855 | 0.33855 | 0.0 | 1.70 Output | 0.00035882 | 0.00035882 | 0.00035882 | 0.0 | 0.00 Modify | 0.0019257 | 0.0019257 | 0.0019257 | 0.0 | 0.01 Other | | 0.9617 | | | 4.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5887 ave 5887 max 5887 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35898 ave 35898 max 35898 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35898 Ave neighs/atom = 309.466 Neighbor list builds = 104 Dangerous builds = 60 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1607626 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1607626 -344.51619 -344.51619 152.51932 -426.36612 246.04298 637.8811 -344.51619 0 1607700 -344.51872 -344.51872 -1.7908541 -9.8776936 -6.4733213 10.978453 -344.51872 0 1607800 -344.51877 -344.51877 -0.66186891 -0.86873257 -1.7288283 0.61195413 -344.51877 0 1607900 -344.51877 -344.51877 0.062965965 0.29614254 -0.27346845 0.1662238 -344.51877 0 1608000 -344.51877 -344.51877 -0.0075473055 0.053404747 0.058630389 -0.13467705 -344.51877 0 1608100 -344.51877 -344.51877 0.0011800132 -0.0040690419 -0.00086072259 0.0084698042 -344.51877 0 1608200 -344.51877 -344.51877 0.022705292 -0.016885699 0.028993361 0.056008214 -344.51877 0 1608300 -344.51877 -344.51877 0.0035410221 0.0036623678 0.0056650565 0.0012956419 -344.51877 0 1608400 -344.51877 -344.51877 2.1817496e-05 2.3283979e-05 2.0323987e-05 2.1844521e-05 -344.51877 0 1608495 -344.51877 -344.51877 2.1371102e-08 2.7361404e-08 1.8828527e-08 1.7923375e-08 -344.51877 0 Loop time of 18.4181 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 = -344.516192122 -344.518770288 -344.518770288 Force two-norm initial, final = 1.01523 7.3843e-11 Force max component initial, final = 0.782703 3.35883e-11 Final line search alpha, max atom move = 1 3.35883e-11 Iterations, force evaluations = 869 1738 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.521 | 16.521 | 16.521 | 0.0 | 89.70 Neigh | 0.53918 | 0.53918 | 0.53918 | 0.0 | 2.93 Comm | 0.34556 | 0.34556 | 0.34556 | 0.0 | 1.88 Output | 0.0003202 | 0.0003202 | 0.0003202 | 0.0 | 0.00 Modify | 0.0018601 | 0.0018601 | 0.0018601 | 0.0 | 0.01 Other | | 1.011 | | | 5.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5887 ave 5887 max 5887 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35850 ave 35850 max 35850 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35850 Ave neighs/atom = 309.052 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 : 1608495 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1608495 -344.43148 -344.43148 152.33479 -386.04487 215.32209 627.72715 -344.43148 0 1608500 -344.43301 -344.43301 1.1126178 -225.24146 39.904347 188.67497 -344.43301 0 1608600 -344.43379 -344.43379 -1.3287556 -5.9763185 0.21397111 1.7760805 -344.43379 0 1608700 -344.4338 -344.4338 -5.7480661 -11.113745 -7.1132285 0.9827756 -344.4338 0 1608800 -344.4338 -344.4338 -0.53601457 -1.0069967 -0.06560053 -0.5354465 -344.4338 0 1608900 -344.4338 -344.4338 0.035140857 -0.13796447 0.23321874 0.010168296 -344.4338 0 1609000 -344.4338 -344.4338 0.030667354 0.092517095 -0.0010399353 0.00052490403 -344.4338 0 1609100 -344.4338 -344.4338 -0.050838679 0.030242272 -0.15156435 -0.031193957 -344.4338 0 1609200 -344.4338 -344.4338 3.6516245e-06 9.301966e-05 -0.00011062031 2.855552e-05 -344.4338 0 1609300 -344.4338 -344.4338 4.6293317e-06 1.0613233e-06 8.6530944e-06 4.1735774e-06 -344.4338 0 1609400 -344.4338 -344.4338 -1.2209955e-07 -1.938198e-08 -2.2800738e-07 -1.189093e-07 -344.4338 0 1609465 -344.4338 -344.4338 -2.720478e-10 8.0269012e-10 1.3139834e-09 -2.9328169e-09 -344.4338 0 Loop time of 20.4537 on 1 procs for 970 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -344.431480852 -344.433802885 -344.433802885 Force two-norm initial, final = 0.967013 4.74112e-12 Force max component initial, final = 0.770371 3.5989e-12 Final line search alpha, max atom move = 1 3.5989e-12 Iterations, force evaluations = 970 1940 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.409 | 18.409 | 18.409 | 0.0 | 90.00 Neigh | 0.53828 | 0.53828 | 0.53828 | 0.0 | 2.63 Comm | 0.49367 | 0.49367 | 0.49367 | 0.0 | 2.41 Output | 0.0003798 | 0.0003798 | 0.0003798 | 0.0 | 0.00 Modify | 0.0020053 | 0.0020053 | 0.0020053 | 0.0 | 0.01 Other | | 1.01 | | | 4.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5888 ave 5888 max 5888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35834 ave 35834 max 35834 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35834 Ave neighs/atom = 308.914 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 : 1609465 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1609465 -344.35905 -344.35905 125.80009 -316.80959 165.83652 528.37334 -344.35905 0 1609500 -344.36059 -344.36059 -21.777105 -22.373852 21.180712 -64.138176 -344.36059 0 1609600 -344.36072 -344.36072 4.6150783 6.2503979 4.95207 2.6427669 -344.36072 0 1609700 -344.36073 -344.36073 -2.495881 -7.8177849 -0.88193789 1.2120799 -344.36073 0 1609800 -344.36073 -344.36073 0.66079357 -1.7478628 1.6346211 2.0956224 -344.36073 0 1609900 -344.36073 -344.36073 -0.26637964 -0.63870035 -0.27106712 0.11062854 -344.36073 0 1610000 -344.36073 -344.36073 -0.072578405 -0.016878394 -0.018720739 -0.18213608 -344.36073 0 1610100 -344.36073 -344.36073 -0.030239574 -0.078396469 0.013095104 -0.025417356 -344.36073 0 1610200 -344.36073 -344.36073 -0.089013214 -0.0087772364 -0.10724356 -0.15101885 -344.36073 0 1610300 -344.36073 -344.36073 -3.7125535e-07 -2.0307235e-05 3.550518e-05 -1.6311711e-05 -344.36073 0 1610400 -344.36073 -344.36073 -2.7401953e-07 -6.3400878e-07 5.6462815e-07 -7.5267794e-07 -344.36073 0 1610485 -344.36073 -344.36073 -1.6238564e-09 -1.5857865e-09 -2.2795242e-09 -1.0062586e-09 -344.36073 0 Loop time of 21.8065 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 = -344.359047629 -344.360729905 -344.360729905 Force two-norm initial, final = 0.805091 4.44715e-12 Force max component initial, final = 0.648549 2.79807e-12 Final line search alpha, max atom move = 1 2.79807e-12 Iterations, force evaluations = 1020 2040 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.535 | 19.535 | 19.535 | 0.0 | 89.58 Neigh | 0.67944 | 0.67944 | 0.67944 | 0.0 | 3.12 Comm | 0.43449 | 0.43449 | 0.43449 | 0.0 | 1.99 Output | 0.00044489 | 0.00044489 | 0.00044489 | 0.0 | 0.00 Modify | 0.0021009 | 0.0021009 | 0.0021009 | 0.0 | 0.01 Other | | 1.155 | | | 5.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5889 ave 5889 max 5889 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35814 ave 35814 max 35814 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35814 Ave neighs/atom = 308.741 Neighbor list builds = 108 Dangerous builds = 65 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1610485 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1610485 -344.30286 -344.30286 102.44711 -238.86265 126.05317 420.15082 -344.30286 0 1610500 -344.30373 -344.30373 -23.919172 19.083495 -50.633902 -40.207108 -344.30373 0 1610600 -344.3039 -344.3039 -13.341995 -12.662878 -15.586626 -11.776481 -344.3039 0 1610700 -344.30391 -344.30391 -0.99483025 -2.0564986 -2.5612132 1.633221 -344.30391 0 1610800 -344.30391 -344.30391 0.59968024 0.75840329 1.4799551 -0.43931767 -344.30391 0 1610900 -344.30391 -344.30391 -0.035520073 -0.0033493211 -0.031506574 -0.071704322 -344.30391 0 1611000 -344.30391 -344.30391 2.5327034e-05 -0.026385178 -0.013478037 0.039939196 -344.30391 0 1611100 -344.30391 -344.30391 -0.0044791008 -0.003824445 -0.0078874441 -0.0017254131 -344.30391 0 1611187 -344.30391 -344.30391 -0.0018990637 -0.00025920638 -0.0017159134 -0.0037220713 -344.30391 0 Loop time of 14.8998 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 = -344.302857734 -344.303906377 -344.303906377 Force two-norm initial, final = 0.630239 6.6456e-06 Force max component initial, final = 0.515782 4.56874e-06 Final line search alpha, max atom move = 1 4.56874e-06 Iterations, force evaluations = 702 1404 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.471 | 13.471 | 13.471 | 0.0 | 90.41 Neigh | 0.35353 | 0.35353 | 0.35353 | 0.0 | 2.37 Comm | 0.2432 | 0.2432 | 0.2432 | 0.0 | 1.63 Output | 0.00025725 | 0.00025725 | 0.00025725 | 0.0 | 0.00 Modify | 0.001478 | 0.001478 | 0.001478 | 0.0 | 0.01 Other | | 0.83 | | | 5.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5889 ave 5889 max 5889 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35814 ave 35814 max 35814 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35814 Ave neighs/atom = 308.741 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 : 1611187 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1611187 -344.26583 -344.26583 65.129683 -158.55022 82.280514 271.65876 -344.26583 0 1611200 -344.26618 -344.26618 -2.8699356 -3.6281429 -13.012528 8.0308642 -344.26618 0 1611300 -344.26628 -344.26628 -3.051679 -10.482672 3.6557751 -2.3281406 -344.26628 0 1611400 -344.26628 -344.26628 0.50269083 1.564699 0.29845587 -0.35508238 -344.26628 0 1611500 -344.26628 -344.26628 0.53845708 0.69414964 0.48261707 0.43860454 -344.26628 0 1611600 -344.26628 -344.26628 0.31619848 0.062553671 -0.060970435 0.94701222 -344.26628 0 1611700 -344.26628 -344.26628 0.0047790409 0.013692493 0.020144782 -0.019500153 -344.26628 0 1611800 -344.26628 -344.26628 0.028471166 0.035183682 0.045447886 0.0047819305 -344.26628 0 1611874 -344.26628 -344.26628 0.00014190037 -0.00047302011 -0.00056862158 0.0014673428 -344.26628 0 Loop time of 14.7694 on 1 procs for 687 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -344.265832103 -344.266279879 -344.266279879 Force two-norm initial, final = 0.410581 2.55924e-06 Force max component initial, final = 0.333514 1.80138e-06 Final line search alpha, max atom move = 1 1.80138e-06 Iterations, force evaluations = 687 1374 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.238 | 13.238 | 13.238 | 0.0 | 89.63 Neigh | 0.43479 | 0.43479 | 0.43479 | 0.0 | 2.94 Comm | 0.20327 | 0.20327 | 0.20327 | 0.0 | 1.38 Output | 0.00026917 | 0.00026917 | 0.00026917 | 0.0 | 0.00 Modify | 0.0014281 | 0.0014281 | 0.0014281 | 0.0 | 0.01 Other | | 0.892 | | | 6.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5889 ave 5889 max 5889 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35810 ave 35810 max 35810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35810 Ave neighs/atom = 308.707 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 : 1611874 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1611874 -344.24977 -344.24977 21.982888 -74.793385 35.453888 105.28816 -344.24977 0 1611900 -344.24986 -344.24986 7.5990432 -3.3314237 -2.6143325 28.742886 -344.24986 0 1612000 -344.24986 -344.24986 0.045637985 0.73714307 0.27457338 -0.87480249 -344.24986 0 1612100 -344.24986 -344.24986 -1.2765481 -1.729861 -1.0896153 -1.010168 -344.24986 0 1612200 -344.24986 -344.24986 0.65723543 0.82535123 0.6681526 0.47820245 -344.24986 0 1612300 -344.24986 -344.24986 0.0048062846 0.0037519456 0.0070040286 0.0036628795 -344.24986 0 1612400 -344.24986 -344.24986 -0.00055204164 -0.00081093847 -6.4075353e-05 -0.00078111111 -344.24986 0 1612500 -344.24986 -344.24986 0.00010583801 -0.00013422907 0.00012340938 0.00032833374 -344.24986 0 1612513 -344.24986 -344.24986 -0.00017006744 -0.00041050079 -0.0001202724 2.0570879e-05 -344.24986 0 Loop time of 13.411 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 = -344.249772428 -344.249864081 -344.249864081 Force two-norm initial, final = 0.17021 5.32119e-07 Force max component initial, final = 0.129272 5.04042e-07 Final line search alpha, max atom move = 1 5.04042e-07 Iterations, force evaluations = 639 1278 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.263 | 12.263 | 12.263 | 0.0 | 91.44 Neigh | 0.19849 | 0.19849 | 0.19849 | 0.0 | 1.48 Comm | 0.33942 | 0.33942 | 0.33942 | 0.0 | 2.53 Output | 0.00027204 | 0.00027204 | 0.00027204 | 0.0 | 0.00 Modify | 0.0013187 | 0.0013187 | 0.0013187 | 0.0 | 0.01 Other | | 0.6088 | | | 4.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5889 ave 5889 max 5889 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35822 ave 35822 max 35822 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35822 Ave neighs/atom = 308.81 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 : 1612513 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1612513 -344.25525 -344.25525 -8.9359082 22.416828 -10.651502 -38.573051 -344.25525 0 1612600 -344.25527 -344.25527 1.0251327 0.88726987 0.50561183 1.6825165 -344.25527 0 1612700 -344.25527 -344.25527 -0.59236892 -0.71804566 -0.63556383 -0.42349725 -344.25527 0 1612800 -344.25527 -344.25527 0.48392746 0.99474503 1.1466004 -0.68956306 -344.25527 0 1612900 -344.25527 -344.25527 0.045844061 0.29031759 -0.081294329 -0.071491078 -344.25527 0 1613000 -344.25527 -344.25527 -0.015151478 -0.01380311 0.0043657463 -0.036017072 -344.25527 0 1613100 -344.25527 -344.25527 -0.011935895 0.0060689557 -0.0052815061 -0.036595134 -344.25527 0 1613200 -344.25527 -344.25527 -0.00083273353 -0.0011677261 0.0022975653 -0.0036280397 -344.25527 0 1613300 -344.25527 -344.25527 -4.8797624e-08 -4.8219876e-07 5.8014006e-07 -2.4433417e-07 -344.25527 0 1613327 -344.25527 -344.25527 -1.1537742e-08 1.4358943e-07 -1.1188009e-07 -6.6322567e-08 -344.25527 0 Loop time of 16.7457 on 1 procs for 814 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -344.255248229 -344.255268658 -344.255268658 Force two-norm initial, final = 0.0599014 2.52845e-10 Force max component initial, final = 0.0473608 1.76298e-10 Final line search alpha, max atom move = 1 1.76298e-10 Iterations, force evaluations = 814 1628 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.712 | 15.712 | 15.712 | 0.0 | 93.83 Neigh | 0.022649 | 0.022649 | 0.022649 | 0.0 | 0.14 Comm | 0.3029 | 0.3029 | 0.3029 | 0.0 | 1.81 Output | 0.00032735 | 0.00032735 | 0.00032735 | 0.0 | 0.00 Modify | 0.0017111 | 0.0017111 | 0.0017111 | 0.0 | 0.01 Other | | 0.7064 | | | 4.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5889 ave 5889 max 5889 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35810 ave 35810 max 35810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35810 Ave neighs/atom = 308.707 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 : 1613327 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1613327 -344.28216 -344.28216 -52.235985 111.4731 -62.285828 -205.89522 -344.28216 0 1613400 -344.2824 -344.2824 -1.7867172 -1.0859536 -1.9547218 -2.3194761 -344.2824 0 1613500 -344.2824 -344.2824 -0.59816621 -0.22888252 -1.0696366 -0.49597953 -344.2824 0 1613600 -344.2824 -344.2824 -1.2645712 -1.1971593 -0.810865 -1.7856893 -344.2824 0 1613700 -344.2824 -344.2824 -0.015260062 -0.018617871 -0.034477 0.0073146843 -344.2824 0 1613800 -344.2824 -344.2824 -0.027168815 -0.02865048 -0.025650055 -0.02720591 -344.2824 0 1613900 -344.2824 -344.2824 -0.0055438825 -0.0046738492 -0.0036983282 -0.0082594702 -344.2824 0 1614000 -344.2824 -344.2824 -0.0014014638 -0.0004435386 -0.001101842 -0.0026590107 -344.2824 0 1614100 -344.2824 -344.2824 7.3514071e-06 1.1295004e-05 1.0226788e-05 5.324294e-07 -344.2824 0 1614200 -344.2824 -344.2824 -4.0187498e-08 -4.0204152e-08 -5.2642144e-08 -2.7716197e-08 -344.2824 0 1614220 -344.2824 -344.2824 1.5230625e-08 -9.4038462e-09 4.8639122e-08 6.4565987e-09 -344.2824 0 Loop time of 18.7274 on 1 procs for 893 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -344.282161556 -344.282404538 -344.282404538 Force two-norm initial, final = 0.305347 6.1481e-11 Force max component initial, final = 0.2528 5.97181e-11 Final line search alpha, max atom move = 1 5.97181e-11 Iterations, force evaluations = 893 1786 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.032 | 17.032 | 17.032 | 0.0 | 90.95 Neigh | 0.17127 | 0.17127 | 0.17127 | 0.0 | 0.91 Comm | 0.38351 | 0.38351 | 0.38351 | 0.0 | 2.05 Output | 0.00032711 | 0.00032711 | 0.00032711 | 0.0 | 0.00 Modify | 0.0018826 | 0.0018826 | 0.0018826 | 0.0 | 0.01 Other | | 1.138 | | | 6.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5889 ave 5889 max 5889 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35806 ave 35806 max 35806 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35806 Ave neighs/atom = 308.672 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 : 1614220 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1614220 -344.32934 -344.32934 -75.71952 201.22529 -97.475389 -330.90846 -344.32934 0 1614300 -344.33001 -344.33001 10.839109 7.7922092 5.5237101 19.201408 -344.33001 0 1614400 -344.33002 -344.33002 0.43385494 0.045708713 0.8538726 0.40198352 -344.33002 0 1614500 -344.33002 -344.33002 -0.40079368 -1.3618718 0.29107895 -0.13158821 -344.33002 0 1614600 -344.33002 -344.33002 0.20651826 0.16416586 0.24701406 0.20837485 -344.33002 0 1614700 -344.33002 -344.33002 -0.093915125 -0.040479411 -0.015368217 -0.22589775 -344.33002 0 1614800 -344.33002 -344.33002 0.0011883272 0.0082338696 -0.015805853 0.011136965 -344.33002 0 1614900 -344.33002 -344.33002 -0.0011572559 -0.00073160371 -0.0011362582 -0.0016039057 -344.33002 0 1615000 -344.33002 -344.33002 8.9360536e-08 6.7003437e-07 -5.1517454e-07 1.1322178e-07 -344.33002 0 1615100 -344.33002 -344.33002 9.7923448e-10 1.2550784e-08 -2.8426566e-08 1.8813485e-08 -344.33002 0 1615102 -344.33002 -344.33002 1.9967508e-09 1.9218715e-09 2.643951e-09 1.4244298e-09 -344.33002 0 Loop time of 18.6342 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 = -344.329338201 -344.330021641 -344.330021641 Force two-norm initial, final = 0.504095 7.27428e-12 Force max component initial, final = 0.406267 3.24597e-12 Final line search alpha, max atom move = 1 3.24597e-12 Iterations, force evaluations = 882 1764 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.958 | 16.958 | 16.958 | 0.0 | 91.00 Neigh | 0.33343 | 0.33343 | 0.33343 | 0.0 | 1.79 Comm | 0.3723 | 0.3723 | 0.3723 | 0.0 | 2.00 Output | 0.00033736 | 0.00033736 | 0.00033736 | 0.0 | 0.00 Modify | 0.0018387 | 0.0018387 | 0.0018387 | 0.0 | 0.01 Other | | 0.9684 | | | 5.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5880 ave 5880 max 5880 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35814 ave 35814 max 35814 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35814 Ave neighs/atom = 308.741 Neighbor list builds = 52 Dangerous builds = 31 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1615102 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1615102 -344.39431 -344.39431 -104.83438 276.97635 -138.10366 -453.37584 -344.39431 0 1615200 -344.39561 -344.39561 -3.5027656 1.2141487 -9.831505 -1.8909404 -344.39561 0 1615300 -344.39563 -344.39563 0.7957773 0.066895449 0.68200773 1.6384287 -344.39563 0 1615400 -344.39563 -344.39563 0.76246284 1.4007423 1.0791569 -0.1925107 -344.39563 0 1615500 -344.39563 -344.39563 0.011058337 0.19256417 0.056752234 -0.2161414 -344.39563 0 1615600 -344.39563 -344.39563 -0.13871916 -0.027868764 -0.16278188 -0.22550684 -344.39563 0 1615700 -344.39563 -344.39563 -0.022501439 -0.018905057 -0.016106759 -0.032492501 -344.39563 0 1615800 -344.39563 -344.39563 -0.017431028 -0.016602966 -0.020301428 -0.015388689 -344.39563 0 1615900 -344.39563 -344.39563 0.00014243453 0.00017054182 0.00011007353 0.00014668824 -344.39563 0 1615977 -344.39563 -344.39563 -3.507482e-08 -5.2845174e-07 2.25634e-08 4.0066388e-07 -344.39563 0 Loop time of 18.7274 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 = -344.394314514 -344.395631829 -344.395631829 Force two-norm initial, final = 0.692637 8.54624e-10 Force max component initial, final = 0.556574 6.48531e-10 Final line search alpha, max atom move = 1 6.48531e-10 Iterations, force evaluations = 875 1750 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.549 | 16.549 | 16.549 | 0.0 | 88.37 Neigh | 0.77588 | 0.77588 | 0.77588 | 0.0 | 4.14 Comm | 0.33948 | 0.33948 | 0.33948 | 0.0 | 1.81 Output | 0.00030327 | 0.00030327 | 0.00030327 | 0.0 | 0.00 Modify | 0.001816 | 0.001816 | 0.001816 | 0.0 | 0.01 Other | | 1.061 | | | 5.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5879 ave 5879 max 5879 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35824 ave 35824 max 35824 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35824 Ave neighs/atom = 308.828 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 : 1615977 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1615977 -344.47361 -344.47361 -125.23589 347.09773 -175.76585 -547.03954 -344.47361 0 1616000 -344.47532 -344.47532 15.471025 10.882747 26.588592 8.9417352 -344.47532 0 1616100 -344.47552 -344.47552 -1.6022361 -2.7916569 -0.28077009 -1.7342815 -344.47552 0 1616200 -344.47553 -344.47553 -0.99466266 0.43416284 -1.5450724 -1.8730784 -344.47553 0 1616300 -344.47553 -344.47553 -1.8295318 -1.7225248 -2.397017 -1.3690536 -344.47553 0 1616400 -344.47553 -344.47553 -0.16443873 -0.17114916 -0.12820024 -0.1939668 -344.47553 0 1616500 -344.47553 -344.47553 -0.100888 -0.13171774 -0.027410012 -0.14353624 -344.47553 0 1616600 -344.47553 -344.47553 -0.050572711 -0.068710632 -0.056555658 -0.026451841 -344.47553 0 1616700 -344.47553 -344.47553 -0.06670042 -0.055700383 -0.048352559 -0.096048318 -344.47553 0 1616800 -344.47553 -344.47553 -0.036696523 -0.035269682 -0.017747554 -0.057072333 -344.47553 0 1616900 -344.47553 -344.47553 -0.00048139593 -0.0011301682 -0.0011673263 0.00085330666 -344.47553 0 1616920 -344.47553 -344.47553 -0.0005093371 0.00095143967 0.00013366501 -0.002613116 -344.47553 0 Loop time of 19.9948 on 1 procs for 943 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -344.473613846 -344.475530088 -344.475530088 Force two-norm initial, final = 0.846428 3.4292e-06 Force max component initial, final = 0.67151 3.20802e-06 Final line search alpha, max atom move = 1 3.20802e-06 Iterations, force evaluations = 943 1886 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.909 | 17.909 | 17.909 | 0.0 | 89.57 Neigh | 0.67973 | 0.67973 | 0.67973 | 0.0 | 3.40 Comm | 0.33794 | 0.33794 | 0.33794 | 0.0 | 1.69 Output | 0.00037622 | 0.00037622 | 0.00037622 | 0.0 | 0.00 Modify | 0.0020432 | 0.0020432 | 0.0020432 | 0.0 | 0.01 Other | | 1.065 | | | 5.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5878 ave 5878 max 5878 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35854 ave 35854 max 35854 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35854 Ave neighs/atom = 309.086 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 : 1616920 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1616920 -344.562 -344.562 -145.08188 392.69001 -212.108 -615.82766 -344.562 0 1617000 -344.56436 -344.56436 -21.698483 -50.13558 11.728206 -26.688075 -344.56436 0 1617100 -344.56442 -344.56442 -9.261545 -3.9994634 -13.715707 -10.069465 -344.56442 0 1617200 -344.56442 -344.56442 1.0115153 -0.78191152 3.5920771 0.22438023 -344.56442 0 1617300 -344.56442 -344.56442 -0.22210983 -0.36522479 -0.19528747 -0.10581722 -344.56442 0 1617400 -344.56442 -344.56442 0.042403807 0.039615097 0.053562432 0.034033893 -344.56442 0 1617500 -344.56442 -344.56442 -0.016815208 -0.036600957 -0.015065229 0.0012205618 -344.56442 0 1617600 -344.56442 -344.56442 0.0006284798 0.0014591316 7.5239732e-05 0.00035106804 -344.56442 0 1617654 -344.56442 -344.56442 2.0413266e-05 0.00015439335 0.00016715829 -0.00026031185 -344.56442 0 Loop time of 15.866 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 = -344.562004999 -344.564420702 -344.564420702 Force two-norm initial, final = 0.957817 7.21535e-07 Force max component initial, final = 0.755842 3.19532e-07 Final line search alpha, max atom move = 1 3.19532e-07 Iterations, force evaluations = 734 1468 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.117 | 14.117 | 14.117 | 0.0 | 88.98 Neigh | 0.74752 | 0.74752 | 0.74752 | 0.0 | 4.71 Comm | 0.27 | 0.27 | 0.27 | 0.0 | 1.70 Output | 0.00026059 | 0.00026059 | 0.00026059 | 0.0 | 0.00 Modify | 0.001574 | 0.001574 | 0.001574 | 0.0 | 0.01 Other | | 0.7294 | | | 4.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5878 ave 5878 max 5878 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35862 ave 35862 max 35862 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35862 Ave neighs/atom = 309.155 Neighbor list builds = 114 Dangerous builds = 70 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1617654 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1617654 -344.65242 -344.65242 -152.78447 410.86391 -247.14946 -622.06785 -344.65242 0 1617700 -344.65488 -344.65488 5.4741711 1.7904739 7.0368248 7.5952145 -344.65488 0 1617800 -344.65497 -344.65497 -1.2621472 -0.56393248 -2.4262081 -0.79630112 -344.65497 0 1617900 -344.65497 -344.65497 0.049865104 -0.089973703 0.13503198 0.10453703 -344.65497 0 1618000 -344.65497 -344.65497 -0.15785271 -0.11120305 0.079990069 -0.44234515 -344.65497 0 1618100 -344.65497 -344.65497 0.045664918 -0.042174127 0.095472706 0.083696175 -344.65497 0 1618200 -344.65497 -344.65497 -0.030030713 -0.060989882 -0.037075437 0.0079731805 -344.65497 0 1618300 -344.65497 -344.65497 0.0099547809 -0.012161384 0.012577582 0.029448145 -344.65497 0 1618400 -344.65497 -344.65497 -0.017009219 0.01076879 -0.017344423 -0.044452025 -344.65497 0 1618500 -344.65497 -344.65497 0.0020914071 0.0027867109 0.0011097179 0.0023777925 -344.65497 0 1618600 -344.65497 -344.65497 -2.0275383e-05 -2.1028128e-05 -5.3540336e-06 -3.4443988e-05 -344.65497 0 1618613 -344.65497 -344.65497 1.1526278e-05 8.4476173e-06 1.5808616e-05 1.0322599e-05 -344.65497 0 Loop time of 20.244 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 = -344.652415163 -344.654973011 -344.654973011 Force two-norm initial, final = 0.988269 4.16233e-08 Force max component initial, final = 0.76337 1.93995e-08 Final line search alpha, max atom move = 1 1.93995e-08 Iterations, force evaluations = 959 1918 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.382 | 18.382 | 18.382 | 0.0 | 90.80 Neigh | 0.60036 | 0.60036 | 0.60036 | 0.0 | 2.97 Comm | 0.33454 | 0.33454 | 0.33454 | 0.0 | 1.65 Output | 0.00043201 | 0.00043201 | 0.00043201 | 0.0 | 0.00 Modify | 0.0020413 | 0.0020413 | 0.0020413 | 0.0 | 0.01 Other | | 0.9246 | | | 4.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5878 ave 5878 max 5878 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35902 ave 35902 max 35902 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35902 Ave neighs/atom = 309.5 Neighbor list builds = 86 Dangerous builds = 52 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1618613 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1618613 -344.73594 -344.73594 -139.89548 420.72571 -266.12577 -574.28638 -344.73594 0 1618700 -344.73809 -344.73809 -0.19499571 12.170713 -10.657517 -2.0981835 -344.73809 0 1618800 -344.73813 -344.73813 2.2276299 2.4526084 1.3340905 2.8961909 -344.73813 0 1618900 -344.73813 -344.73813 -1.8208165 -2.0149458 -3.0421444 -0.4053593 -344.73813 0 1619000 -344.73813 -344.73813 -0.16929605 -0.59159237 -0.10452443 0.18822866 -344.73813 0 1619100 -344.73813 -344.73813 0.02308274 -0.21125176 0.4645333 -0.18403331 -344.73813 0 1619195 -344.73813 -344.73813 -0.00055958002 -0.0011457008 -0.0033143055 0.0027812662 -344.73813 0 Loop time of 12.6096 on 1 procs for 582 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -344.735935287 -344.738132706 -344.738132706 Force two-norm initial, final = 0.953975 5.91596e-06 Force max component initial, final = 0.70461 4.06662e-06 Final line search alpha, max atom move = 1 4.06662e-06 Iterations, force evaluations = 582 1164 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.185 | 11.185 | 11.185 | 0.0 | 88.70 Neigh | 0.57442 | 0.57442 | 0.57442 | 0.0 | 4.56 Comm | 0.18576 | 0.18576 | 0.18576 | 0.0 | 1.47 Output | 0.00018191 | 0.00018191 | 0.00018191 | 0.0 | 0.00 Modify | 0.0011964 | 0.0011964 | 0.0011964 | 0.0 | 0.01 Other | | 0.6628 | | | 5.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5878 ave 5878 max 5878 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35898 ave 35898 max 35898 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35898 Ave neighs/atom = 309.466 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 : 1619195 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1619195 -344.80203 -344.80203 -102.21125 404.84066 -271.7119 -439.76252 -344.80203 0 1619200 -344.80288 -344.80288 -166.2683 -59.443095 -439.58038 0.21859001 -344.80288 0 1619300 -344.80342 -344.80342 0.13351766 -4.566381 25.020035 -20.053101 -344.80342 0 1619400 -344.80343 -344.80343 0.37009976 -0.27702853 -0.98964277 2.3769706 -344.80343 0 1619500 -344.80343 -344.80343 0.45570289 0.49409912 0.36727388 0.50573567 -344.80343 0 1619600 -344.80343 -344.80343 0.028948981 0.14017044 -0.037396631 -0.015926869 -344.80343 0 1619700 -344.80343 -344.80343 0.00037086193 0.11797598 -0.069471841 -0.047391552 -344.80343 0 1619800 -344.80343 -344.80343 -0.02942873 0.026450424 -0.035857285 -0.078879327 -344.80343 0 1619900 -344.80343 -344.80343 -0.00052818469 -0.00030692684 -0.00061695837 -0.00066066884 -344.80343 0 1620000 -344.80343 -344.80343 -1.783264e-05 -5.9465896e-06 -4.3884368e-06 -4.3162893e-05 -344.80343 0 1620100 -344.80343 -344.80343 -1.2609153e-07 -2.3774466e-07 -1.5277821e-08 -1.2525212e-07 -344.80343 0 1620181 -344.80343 -344.80343 -2.8465507e-08 -1.5645124e-07 5.5790285e-08 1.5264431e-08 -344.80343 0 Loop time of 21.0048 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 = -344.802032768 -344.803426364 -344.803426364 Force two-norm initial, final = 0.820978 2.07185e-10 Force max component initial, final = 0.539476 1.91844e-10 Final line search alpha, max atom move = 1 1.91844e-10 Iterations, force evaluations = 986 1972 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.673 | 18.673 | 18.673 | 0.0 | 88.90 Neigh | 0.66177 | 0.66177 | 0.66177 | 0.0 | 3.15 Comm | 0.54418 | 0.54418 | 0.54418 | 0.0 | 2.59 Output | 0.020772 | 0.020772 | 0.020772 | 0.0 | 0.10 Modify | 0.0021281 | 0.0021281 | 0.0021281 | 0.0 | 0.01 Other | | 1.103 | | | 5.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5869 ave 5869 max 5869 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35882 ave 35882 max 35882 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35882 Ave neighs/atom = 309.328 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 : 1620181 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1620181 -344.83975 -344.83975 -60.592579 333.71344 -264.3592 -251.13198 -344.83975 0 1620200 -344.8402 -344.8402 -8.7696845 5.508359 -3.0700096 -28.747403 -344.8402 0 1620300 -344.84028 -344.84028 -7.0796428 4.9818715 -20.276754 -5.9440459 -344.84028 0 1620400 -344.84028 -344.84028 -0.3331857 -1.0306483 -0.77729075 0.808382 -344.84028 0 1620500 -344.84028 -344.84028 0.047043153 0.29234406 0.033301143 -0.18451574 -344.84028 0 1620600 -344.84028 -344.84028 -0.021508286 -0.076088585 -0.040093236 0.051656963 -344.84028 0 1620700 -344.84028 -344.84028 -0.01887088 -0.019192608 -0.016974837 -0.020445194 -344.84028 0 1620760 -344.84028 -344.84028 0.037620052 0.043259363 0.039819182 0.029781611 -344.84028 0 Loop time of 12.5007 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 = -344.839748003 -344.840284058 -344.840284058 Force two-norm initial, final = 0.613512 8.47708e-05 Force max component initial, final = 0.409336 5.3045e-05 Final line search alpha, max atom move = 1 5.3045e-05 Iterations, force evaluations = 579 1158 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.138 | 11.138 | 11.138 | 0.0 | 89.10 Neigh | 0.60686 | 0.60686 | 0.60686 | 0.0 | 4.85 Comm | 0.2138 | 0.2138 | 0.2138 | 0.0 | 1.71 Output | 0.00021768 | 0.00021768 | 0.00021768 | 0.0 | 0.00 Modify | 0.021626 | 0.021626 | 0.021626 | 0.0 | 0.17 Other | | 0.5204 | | | 4.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5878 ave 5878 max 5878 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35890 ave 35890 max 35890 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35890 Ave neighs/atom = 309.397 Neighbor list builds = 90 Dangerous builds = 50 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1620760 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1620760 -344.84003 -344.84003 -2.6820893 235.66242 -240.43245 -3.2762356 -344.84003 0 1620800 -344.84011 -344.84011 -4.783282 -2.9506082 -8.422032 -2.9772058 -344.84011 0 1620900 -344.84012 -344.84012 -2.2563234 -1.0306295 1.1962013 -6.934542 -344.84012 0 1621000 -344.84012 -344.84012 -0.31164082 -0.093612577 0.0051970744 -0.84650695 -344.84012 0 1621100 -344.84012 -344.84012 -0.59329174 -0.29697962 -0.84361203 -0.63928357 -344.84012 0 1621200 -344.84012 -344.84012 0.0043215985 0.0062496282 0.0027065896 0.0040085776 -344.84012 0 1621300 -344.84012 -344.84012 -3.8480272e-06 5.2794483e-06 -3.3916329e-06 -1.3431897e-05 -344.84012 0 1621400 -344.84012 -344.84012 -6.3094729e-06 -9.4165838e-06 -8.0514655e-06 -1.4603694e-06 -344.84012 0 1621458 -344.84012 -344.84012 -4.0705565e-08 -3.9714056e-08 -3.6927511e-08 -4.5475127e-08 -344.84012 0 Loop time of 14.4807 on 1 procs for 698 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -344.840030396 -344.84011673 -344.84011673 Force two-norm initial, final = 0.413851 1.18806e-10 Force max component initial, final = 0.294898 5.57766e-11 Final line search alpha, max atom move = 1 5.57766e-11 Iterations, force evaluations = 698 1396 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.443 | 13.443 | 13.443 | 0.0 | 92.83 Neigh | 0.11214 | 0.11214 | 0.11214 | 0.0 | 0.77 Comm | 0.19061 | 0.19061 | 0.19061 | 0.0 | 1.32 Output | 0.0002768 | 0.0002768 | 0.0002768 | 0.0 | 0.00 Modify | 0.021751 | 0.021751 | 0.021751 | 0.0 | 0.15 Other | | 0.7128 | | | 4.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5879 ave 5879 max 5879 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35862 ave 35862 max 35862 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35862 Ave neighs/atom = 309.155 Neighbor list builds = 16 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1621458 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1621458 -344.79816 -344.79816 75.683382 144.55947 -211.7693 294.25998 -344.79816 0 1621500 -344.79871 -344.79871 -5.8639859 9.6332537 -19.859197 -7.3660143 -344.79871 0 1621600 -344.79875 -344.79875 0.31138527 -4.3604757 4.3049834 0.98964805 -344.79875 0 1621700 -344.79876 -344.79876 -0.34477637 -1.5194286 -1.6486159 2.1337154 -344.79876 0 1621800 -344.79876 -344.79876 0.031371477 0.0049098636 -0.083687395 0.17289196 -344.79876 0 1621900 -344.79876 -344.79876 -0.040387776 0.015180055 -0.24760304 0.11125966 -344.79876 0 1622000 -344.79876 -344.79876 -0.007431363 -0.01058727 -0.0024212916 -0.0092855278 -344.79876 0 1622056 -344.79876 -344.79876 -0.00030957841 0.00043468292 -0.00097164821 -0.00039176994 -344.79876 0 Loop time of 12.6854 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 = -344.798164877 -344.798756731 -344.798756731 Force two-norm initial, final = 0.490437 1.96783e-06 Force max component initial, final = 0.360918 1.19201e-06 Final line search alpha, max atom move = 1 1.19201e-06 Iterations, force evaluations = 598 1196 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.351 | 11.351 | 11.351 | 0.0 | 89.48 Neigh | 0.5243 | 0.5243 | 0.5243 | 0.0 | 4.13 Comm | 0.27777 | 0.27777 | 0.27777 | 0.0 | 2.19 Output | 0.00020742 | 0.00020742 | 0.00020742 | 0.0 | 0.00 Modify | 0.0012569 | 0.0012569 | 0.0012569 | 0.0 | 0.01 Other | | 0.5313 | | | 4.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5880 ave 5880 max 5880 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35874 ave 35874 max 35874 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35874 Ave neighs/atom = 309.259 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 : 1622056 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1622056 -344.71515 -344.71515 128.53054 -0.36755529 -173.84091 559.80008 -344.71515 0 1622100 -344.71709 -344.71709 8.7429533 16.490073 17.849445 -8.1106582 -344.71709 0 1622200 -344.71717 -344.71717 -0.31282014 1.8871046 1.712458 -4.538023 -344.71717 0 1622300 -344.71717 -344.71717 -3.9352983 -4.6408271 -6.2211919 -0.94387585 -344.71717 0 1622400 -344.71717 -344.71717 1.6173796 1.2562207 1.0986403 2.4972779 -344.71717 0 1622500 -344.71717 -344.71717 0.092604176 0.067260679 0.072807678 0.13774417 -344.71717 0 1622600 -344.71717 -344.71717 0.08389989 0.14778155 0.079982886 0.023935231 -344.71717 0 1622661 -344.71717 -344.71717 0.01126868 0.013397199 0.0016552308 0.01875361 -344.71717 0 Loop time of 12.9335 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 = -344.715147765 -344.717171445 -344.717171445 Force two-norm initial, final = 0.747936 2.83837e-05 Force max component initial, final = 0.686662 2.30007e-05 Final line search alpha, max atom move = 1 2.30007e-05 Iterations, force evaluations = 605 1210 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.387 | 11.387 | 11.387 | 0.0 | 88.04 Neigh | 0.58546 | 0.58546 | 0.58546 | 0.0 | 4.53 Comm | 0.20237 | 0.20237 | 0.20237 | 0.0 | 1.56 Output | 0.00020719 | 0.00020719 | 0.00020719 | 0.0 | 0.00 Modify | 0.0012801 | 0.0012801 | 0.0012801 | 0.0 | 0.01 Other | | 0.7571 | | | 5.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5881 ave 5881 max 5881 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35838 ave 35838 max 35838 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35838 Ave neighs/atom = 308.948 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 : 1622661 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1622661 -344.59751 -344.59751 202.93826 -96.572428 -129.6541 835.04131 -344.59751 0 1622700 -344.60143 -344.60143 -26.037657 -85.309309 33.088791 -25.892453 -344.60143 0 1622800 -344.60172 -344.60172 20.135772 19.329789 18.003071 23.074456 -344.60172 0 1622900 -344.60173 -344.60173 -0.16297218 -0.54549515 2.7166111 -2.6600325 -344.60173 0 1623000 -344.60173 -344.60173 -0.48240522 -0.23791682 -0.54823829 -0.66106056 -344.60173 0 1623100 -344.60173 -344.60173 0.71737763 0.84337316 0.61249905 0.69626067 -344.60173 0 1623200 -344.60173 -344.60173 0.062470642 0.19028516 0.12969175 -0.13256498 -344.60173 0 1623300 -344.60173 -344.60173 -0.20703509 -0.10431471 -0.069898843 -0.44689171 -344.60173 0 1623400 -344.60173 -344.60173 -0.024598368 0.097002952 -0.20075646 0.029958399 -344.60173 0 1623500 -344.60173 -344.60173 -2.767444e-05 1.9488783e-05 0.00053444336 -0.00063695546 -344.60173 0 1623600 -344.60173 -344.60173 -1.6971387e-06 -4.9551311e-05 3.7694125e-05 6.7657699e-06 -344.60173 0 1623700 -344.60173 -344.60173 -8.0229682e-09 -4.6086028e-08 -2.3033294e-07 2.5235006e-07 -344.60173 0 1623769 -344.60173 -344.60173 -2.3300342e-08 1.0741625e-08 1.3546005e-08 -9.4188658e-08 -344.60173 0 Loop time of 23.7459 on 1 procs for 1108 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -344.597508722 -344.601727573 -344.601727573 Force two-norm initial, final = 1.08475 1.25014e-10 Force max component initial, final = 1.02441 1.15531e-10 Final line search alpha, max atom move = 1 1.15531e-10 Iterations, force evaluations = 1108 2216 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.39 | 21.39 | 21.39 | 0.0 | 90.08 Neigh | 0.66876 | 0.66876 | 0.66876 | 0.0 | 2.82 Comm | 0.45173 | 0.45173 | 0.45173 | 0.0 | 1.90 Output | 0.016738 | 0.016738 | 0.016738 | 0.0 | 0.07 Modify | 0.042988 | 0.042988 | 0.042988 | 0.0 | 0.18 Other | | 1.176 | | | 4.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5890 ave 5890 max 5890 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35858 ave 35858 max 35858 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35858 Ave neighs/atom = 309.121 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 : 1623769 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1623769 -344.45597 -344.45597 236.40836 -211.64111 -90.769133 1011.6353 -344.45597 0 1623800 -344.46169 -344.46169 -8.348466 -21.617403 -11.196074 7.768079 -344.46169 0 1623900 -344.46203 -344.46203 -2.0576043 0.63983857 3.025429 -9.8380805 -344.46203 0 1624000 -344.46204 -344.46204 4.3867174 0.21589494 8.4409425 4.5033148 -344.46204 0 1624100 -344.46205 -344.46205 0.40902216 -0.42054365 1.9579457 -0.31033556 -344.46205 0 1624200 -344.46205 -344.46205 -0.053596097 0.012477292 -0.20912885 0.035863268 -344.46205 0 1624300 -344.46205 -344.46205 -0.062605224 0.015836407 -0.10384769 -0.099804391 -344.46205 0 1624393 -344.46205 -344.46205 0.0098990679 0.025710555 0.0051045013 -0.0011178522 -344.46205 0 Loop time of 13.7424 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 = -344.455970168 -344.46204539 -344.46204539 Force two-norm initial, final = 1.32354 3.27187e-05 Force max component initial, final = 1.24133 3.15625e-05 Final line search alpha, max atom move = 1 3.15625e-05 Iterations, force evaluations = 624 1248 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.869 | 11.869 | 11.869 | 0.0 | 86.37 Neigh | 0.99967 | 0.99967 | 0.99967 | 0.0 | 7.27 Comm | 0.17089 | 0.17089 | 0.17089 | 0.0 | 1.24 Output | 0.00020909 | 0.00020909 | 0.00020909 | 0.0 | 0.00 Modify | 0.0013242 | 0.0013242 | 0.0013242 | 0.0 | 0.01 Other | | 0.701 | | | 5.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5890 ave 5890 max 5890 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35830 ave 35830 max 35830 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35830 Ave neighs/atom = 308.879 Neighbor list builds = 128 Dangerous builds = 82 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1624393 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1624393 -344.30147 -344.30147 273.93351 -272.21378 -55.359488 1149.3738 -344.30147 0 1624400 -344.30643 -344.30643 -52.793342 -194.25744 73.333573 -37.456156 -344.30643 0 1624500 -344.30891 -344.30891 1.9064644 -0.96558443 14.290223 -7.6052454 -344.30891 0 1624600 -344.30893 -344.30893 1.4482372 0.80403539 0.25528388 3.2853924 -344.30893 0 1624700 -344.30893 -344.30893 -1.5348293 -1.8807784 -1.6330785 -1.090631 -344.30893 0 1624800 -344.30893 -344.30893 0.54770854 0.61554815 0.44408602 0.58349144 -344.30893 0 1624900 -344.30893 -344.30893 -0.042946477 -0.034245639 0.032057111 -0.1266509 -344.30893 0 1625000 -344.30893 -344.30893 -0.013801247 -0.0072576756 0.026079242 -0.060225309 -344.30893 0 1625100 -344.30893 -344.30893 -0.0011391341 -0.0012081928 -0.0009471985 -0.0012620111 -344.30893 0 1625200 -344.30893 -344.30893 1.4289494e-06 7.2295614e-06 -1.3344074e-05 1.040136e-05 -344.30893 0 1625273 -344.30893 -344.30893 9.7073314e-08 9.8641484e-08 1.2998454e-07 6.2593917e-08 -344.30893 0 Loop time of 18.59 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 = -344.301472752 -344.30892887 -344.30892887 Force two-norm initial, final = 1.50589 2.18694e-10 Force max component initial, final = 1.4107 1.59579e-10 Final line search alpha, max atom move = 1 1.59579e-10 Iterations, force evaluations = 880 1760 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.803 | 16.803 | 16.803 | 0.0 | 90.39 Neigh | 0.55636 | 0.55636 | 0.55636 | 0.0 | 2.99 Comm | 0.35802 | 0.35802 | 0.35802 | 0.0 | 1.93 Output | 0.00033736 | 0.00033736 | 0.00033736 | 0.0 | 0.00 Modify | 0.0018425 | 0.0018425 | 0.0018425 | 0.0 | 0.01 Other | | 0.8703 | | | 4.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5898 ave 5898 max 5898 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35830 ave 35830 max 35830 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35830 Ave neighs/atom = 308.879 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 : 1625273 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1625273 -344.1447 -344.1447 276.55973 -322.73945 -28.558423 1180.9771 -344.1447 0 1625300 -344.15189 -344.15189 -19.20695 -40.407446 -8.9395049 -8.2739005 -344.15189 0 1625400 -344.15249 -344.15249 14.883757 19.838341 39.264317 -14.451388 -344.15249 0 1625500 -344.15252 -344.15252 2.4543796 2.1048634 3.3298605 1.928415 -344.15252 0 1625600 -344.15252 -344.15252 -1.7938002 -3.6739467 -2.7512091 1.0437553 -344.15252 0 1625700 -344.15252 -344.15252 0.3713633 0.2483221 0.37500926 0.49075856 -344.15252 0 1625766 -344.15252 -344.15252 -0.034587519 -0.029858443 0.0036216891 -0.077525804 -344.15252 0 Loop time of 11.263 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 = -344.144704843 -344.152517501 -344.152517501 Force two-norm initial, final = 1.55906 0.000133519 Force max component initial, final = 1.44993 9.51663e-05 Final line search alpha, max atom move = 1 9.51663e-05 Iterations, force evaluations = 493 986 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.3838 | 9.3838 | 9.3838 | 0.0 | 83.31 Neigh | 1.0412 | 1.0412 | 1.0412 | 0.0 | 9.24 Comm | 0.31186 | 0.31186 | 0.31186 | 0.0 | 2.77 Output | 0.00021601 | 0.00021601 | 0.00021601 | 0.0 | 0.00 Modify | 0.0010297 | 0.0010297 | 0.0010297 | 0.0 | 0.01 Other | | 0.525 | | | 4.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5890 ave 5890 max 5890 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35823 ave 35823 max 35823 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35823 Ave neighs/atom = 308.819 Neighbor list builds = 166 Dangerous builds = 110 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1625766 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1625766 -343.99422 -343.99422 265.20471 -348.19879 -12.563046 1156.376 -343.99422 0 1625800 -344.0011 -344.0011 -9.3509843 5.2496991 -24.450669 -8.8519827 -344.0011 0 1625900 -344.00154 -344.00154 7.0668642 7.3118845 6.6469681 7.2417399 -344.00154 0 1626000 -344.00154 -344.00154 0.48022633 0.4818592 1.13553 -0.17671023 -344.00154 0 1626100 -344.00154 -344.00154 0.20459418 0.92380481 1.1667037 -1.4767259 -344.00154 0 1626200 -344.00154 -344.00154 -0.077293169 -0.058509424 -0.016647993 -0.15672209 -344.00154 0 1626300 -344.00154 -344.00154 -0.070361164 -0.070090051 -0.091579019 -0.049414423 -344.00154 0 1626400 -344.00154 -344.00154 -0.05490206 -0.1586841 -0.16070439 0.15468231 -344.00154 0 1626500 -344.00154 -344.00154 -0.009538696 -0.0084472794 -0.0094429919 -0.010725817 -344.00154 0 1626600 -344.00154 -344.00154 0.0011185953 0.0010658753 0.0020578993 0.00023201146 -344.00154 0 1626700 -344.00154 -344.00154 -1.7018123e-05 -1.5656256e-05 -2.2125306e-05 -1.3272807e-05 -344.00154 0 1626800 -344.00154 -344.00154 -1.8762442e-08 -8.8354134e-09 -6.0264113e-08 1.28122e-08 -344.00154 0 1626836 -344.00154 -344.00154 -1.4910206e-08 -1.8612145e-08 -1.0483119e-08 -1.5635354e-08 -344.00154 0 Loop time of 22.4317 on 1 procs for 1070 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.994224364 -344.001541718 -344.001541718 Force two-norm initial, final = 1.53612 4.13949e-11 Force max component initial, final = 1.42019 2.28708e-11 Final line search alpha, max atom move = 1 2.28708e-11 Iterations, force evaluations = 1070 2140 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.401 | 20.401 | 20.401 | 0.0 | 90.95 Neigh | 0.44752 | 0.44752 | 0.44752 | 0.0 | 2.00 Comm | 0.36883 | 0.36883 | 0.36883 | 0.0 | 1.64 Output | 0.00039434 | 0.00039434 | 0.00039434 | 0.0 | 0.00 Modify | 0.0022666 | 0.0022666 | 0.0022666 | 0.0 | 0.01 Other | | 1.212 | | | 5.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5890 ave 5890 max 5890 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35819 ave 35819 max 35819 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35819 Ave neighs/atom = 308.784 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 : 1626836 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1626836 -343.85644 -343.85644 243.26551 -339.27915 -7.7084437 1076.7841 -343.85644 0 1626900 -343.86242 -343.86242 -3.7211911 37.068178 -16.587188 -31.644563 -343.86242 0 1627000 -343.86262 -343.86262 12.715034 6.5636363 14.575072 17.006394 -343.86262 0 1627100 -343.86263 -343.86263 -0.51000305 -0.36968286 -0.17052916 -0.98979711 -343.86263 0 1627200 -343.86263 -343.86263 -1.12896 -2.4386312 1.0310674 -1.9793161 -343.86263 0 1627300 -343.86263 -343.86263 -0.0023552584 -0.0048176785 -0.0077287999 0.0054807033 -343.86263 0 1627400 -343.86263 -343.86263 -8.414125e-06 -2.9715852e-05 9.609911e-05 -9.1625633e-05 -343.86263 0 1627500 -343.86263 -343.86263 1.0954471e-06 1.9388559e-06 -1.9826847e-06 3.3301702e-06 -343.86263 0 1627600 -343.86263 -343.86263 -1.2466939e-07 -4.6318549e-07 -2.8871779e-07 3.7789512e-07 -343.86263 0 1627691 -343.86263 -343.86263 3.4618564e-09 3.114449e-10 2.1746156e-09 7.8995088e-09 -343.86263 0 Loop time of 18.9692 on 1 procs for 855 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.856440952 -343.86262881 -343.86262881 Force two-norm initial, final = 1.43505 1.24141e-11 Force max component initial, final = 1.32287 9.70368e-12 Final line search alpha, max atom move = 1 9.70368e-12 Iterations, force evaluations = 855 1710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.316 | 16.316 | 16.316 | 0.0 | 86.01 Neigh | 1.271 | 1.271 | 1.271 | 0.0 | 6.70 Comm | 0.43039 | 0.43039 | 0.43039 | 0.0 | 2.27 Output | 0.00030804 | 0.00030804 | 0.00030804 | 0.0 | 0.00 Modify | 0.0017767 | 0.0017767 | 0.0017767 | 0.0 | 0.01 Other | | 0.9499 | | | 5.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5881 ave 5881 max 5881 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35804 ave 35804 max 35804 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35804 Ave neighs/atom = 308.655 Neighbor list builds = 182 Dangerous builds = 111 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1627691 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1627691 -343.73569 -343.73569 210.00814 -317.89881 5.7513464 942.17187 -343.73569 0 1627700 -343.73942 -343.73942 219.63989 35.450259 376.02349 247.44591 -343.73942 0 1627800 -343.74048 -343.74048 12.815514 12.765039 18.366703 7.3148007 -343.74048 0 1627900 -343.74048 -343.74048 -0.66924894 -2.4903371 -1.8382557 2.320846 -343.74048 0 1628000 -343.74049 -343.74049 0.021846359 -0.18017877 0.0049109193 0.24080693 -343.74049 0 1628100 -343.74049 -343.74049 -0.0001044595 0.0043179403 -0.0026927004 -0.0019386184 -343.74049 0 1628147 -343.74049 -343.74049 3.9238606e-05 -2.4327518e-06 1.1093101e-05 0.00010905547 -343.74049 0 Loop time of 9.94987 on 1 procs for 456 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.735693481 -343.740485476 -343.740485476 Force two-norm initial, final = 1.26403 1.842e-07 Force max component initial, final = 1.15784 1.34006e-07 Final line search alpha, max atom move = 1 1.34006e-07 Iterations, force evaluations = 456 912 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.6855 | 8.6855 | 8.6855 | 0.0 | 87.29 Neigh | 0.57706 | 0.57706 | 0.57706 | 0.0 | 5.80 Comm | 0.13157 | 0.13157 | 0.13157 | 0.0 | 1.32 Output | 0.00017929 | 0.00017929 | 0.00017929 | 0.0 | 0.00 Modify | 0.021326 | 0.021326 | 0.021326 | 0.0 | 0.21 Other | | 0.5343 | | | 5.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5880 ave 5880 max 5880 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35787 ave 35787 max 35787 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35787 Ave neighs/atom = 308.509 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 : 1628147 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1628147 -343.63521 -343.63521 180.36618 -262.93147 10.435265 793.59475 -343.63521 0 1628200 -343.63844 -343.63844 -22.512198 -14.800298 -32.335439 -20.400858 -343.63844 0 1628300 -343.63856 -343.63856 3.9457576 6.4418643 -0.72813108 6.1235396 -343.63856 0 1628400 -343.63856 -343.63856 0.25421704 1.5253902 -1.5951713 0.83243226 -343.63856 0 1628500 -343.63856 -343.63856 0.64776831 0.11140746 0.28923247 1.542665 -343.63856 0 1628600 -343.63856 -343.63856 -0.080242904 -0.077699538 -0.15116697 -0.011862202 -343.63856 0 1628700 -343.63856 -343.63856 -0.041545741 -0.064685087 0.018195139 -0.078147274 -343.63856 0 1628800 -343.63856 -343.63856 0.029439204 0.023079388 0.05320355 0.012034673 -343.63856 0 1628900 -343.63856 -343.63856 0.0069826888 0.01408577 0.015630991 -0.0087686943 -343.63856 0 1629000 -343.63856 -343.63856 -2.0500027e-06 -2.7559198e-06 -2.87122e-06 -5.2286834e-07 -343.63856 0 1629100 -343.63856 -343.63856 -2.2248496e-08 -1.8421718e-08 -2.2442818e-08 -2.5880954e-08 -343.63856 0 1629172 -343.63856 -343.63856 4.719996e-09 2.4115782e-08 -6.3440035e-09 -3.6117911e-09 -343.63856 0 Loop time of 21.7135 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 = -343.6352139 -343.638562394 -343.638562394 Force two-norm initial, final = 1.06261 3.13693e-11 Force max component initial, final = 0.975519 2.96549e-11 Final line search alpha, max atom move = 1 2.96549e-11 Iterations, force evaluations = 1025 2050 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.367 | 19.367 | 19.367 | 0.0 | 89.19 Neigh | 0.53553 | 0.53553 | 0.53553 | 0.0 | 2.47 Comm | 0.62853 | 0.62853 | 0.62853 | 0.0 | 2.89 Output | 0.020806 | 0.020806 | 0.020806 | 0.0 | 0.10 Modify | 0.022496 | 0.022496 | 0.022496 | 0.0 | 0.10 Other | | 1.139 | | | 5.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5878 ave 5878 max 5878 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35766 ave 35766 max 35766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35766 Ave neighs/atom = 308.328 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 : 1629172 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1629172 -343.55686 -343.55686 144.48265 -205.0712 13.501421 625.01772 -343.55686 0 1629200 -343.55879 -343.55879 -7.8767012 -24.653807 2.723137 -1.6994333 -343.55879 0 1629300 -343.55895 -343.55895 -4.1022679 -7.7549954 -3.5889718 -0.96283638 -343.55895 0 1629400 -343.55895 -343.55895 -0.20113133 -0.65451897 -0.34380515 0.39493013 -343.55895 0 1629500 -343.55895 -343.55895 0.087099372 -0.62433364 -1.0865486 1.9721804 -343.55895 0 1629600 -343.55895 -343.55895 -0.054233836 -0.18880015 -0.29100052 0.31709917 -343.55895 0 1629700 -343.55895 -343.55895 0.013180767 0.023610149 -0.01909092 0.035023071 -343.55895 0 1629800 -343.55895 -343.55895 0.00060778707 0.000437183 0.00079890248 0.00058727574 -343.55895 0 1629900 -343.55895 -343.55895 -0.00016754077 -0.0006704647 -0.00054623507 0.00071407746 -343.55895 0 1630000 -343.55895 -343.55895 -6.2492193e-08 -2.4387771e-07 -4.2120715e-07 4.7760829e-07 -343.55895 0 1630044 -343.55895 -343.55895 1.7375103e-08 3.7870405e-08 7.888451e-09 6.3664544e-09 -343.55895 0 Loop time of 18.2826 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 = -343.556864681 -343.558950206 -343.558950206 Force two-norm initial, final = 0.835902 5.93041e-11 Force max component initial, final = 0.768476 4.65762e-11 Final line search alpha, max atom move = 1 4.65762e-11 Iterations, force evaluations = 872 1744 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.496 | 16.496 | 16.496 | 0.0 | 90.23 Neigh | 0.40595 | 0.40595 | 0.40595 | 0.0 | 2.22 Comm | 0.34321 | 0.34321 | 0.34321 | 0.0 | 1.88 Output | 0.00034332 | 0.00034332 | 0.00034332 | 0.0 | 0.00 Modify | 0.0018501 | 0.0018501 | 0.0018501 | 0.0 | 0.01 Other | | 1.036 | | | 5.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5886 ave 5886 max 5886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35770 ave 35770 max 35770 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35770 Ave neighs/atom = 308.362 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 : 1630044 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1630044 -343.50204 -343.50204 97.016711 -152.39165 9.8445052 433.59728 -343.50204 0 1630100 -343.50303 -343.50303 -4.706959 -33.052015 9.5163245 9.4148137 -343.50303 0 1630200 -343.50305 -343.50305 0.20082427 1.3881959 0.56731445 -1.3530375 -343.50305 0 1630300 -343.50306 -343.50306 -0.10088128 -0.18175117 0.18320014 -0.3040928 -343.50306 0 1630400 -343.50306 -343.50306 0.30895989 0.48307345 0.070369142 0.37343708 -343.50306 0 1630500 -343.50306 -343.50306 -0.014956193 0.050062625 -0.12148064 0.026549435 -343.50306 0 1630600 -343.50306 -343.50306 0.010416611 -0.0097336961 0.045655854 -0.0046723252 -343.50306 0 1630700 -343.50306 -343.50306 0.0056530629 0.0047857563 0.0027870632 0.0093863692 -343.50306 0 1630800 -343.50306 -343.50306 -0.00029155406 -0.00023296417 -0.00034604294 -0.00029565508 -343.50306 0 1630900 -343.50306 -343.50306 6.5938816e-08 9.0429178e-08 1.1559986e-07 -8.2125927e-09 -343.50306 0 1630938 -343.50306 -343.50306 -1.513365e-08 -2.4591403e-08 -7.9540634e-09 -1.2855484e-08 -343.50306 0 Loop time of 18.9132 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 = -343.502044741 -343.503055264 -343.503055264 Force two-norm initial, final = 0.584249 4.622e-11 Force max component initial, final = 0.533224 3.02478e-11 Final line search alpha, max atom move = 1 3.02478e-11 Iterations, force evaluations = 894 1788 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.962 | 16.962 | 16.962 | 0.0 | 89.68 Neigh | 0.53227 | 0.53227 | 0.53227 | 0.0 | 2.81 Comm | 0.37924 | 0.37924 | 0.37924 | 0.0 | 2.01 Output | 0.00037313 | 0.00037313 | 0.00037313 | 0.0 | 0.00 Modify | 0.0018888 | 0.0018888 | 0.0018888 | 0.0 | 0.01 Other | | 1.038 | | | 5.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5886 ave 5886 max 5886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35762 ave 35762 max 35762 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35762 Ave neighs/atom = 308.293 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 : 1630938 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1630938 -343.47141 -343.47141 52.268788 -87.073731 -0.094175153 243.97427 -343.47141 0 1631000 -343.47174 -343.47174 -3.4411914 -18.119094 5.0844466 2.711073 -343.47174 0 1631100 -343.47175 -343.47175 -0.28568318 0.78927416 0.53596562 -2.1822893 -343.47175 0 1631200 -343.47175 -343.47175 -0.44159772 0.21882789 -1.6240679 0.080446844 -343.47175 0 1631300 -343.47175 -343.47175 0.15674257 -0.18433033 0.046113865 0.60844417 -343.47175 0 1631400 -343.47175 -343.47175 -0.046004169 -0.19143951 0.024966283 0.028460721 -343.47175 0 1631431 -343.47175 -343.47175 0.0070990789 0.012649975 0.0054524516 0.0031948102 -343.47175 0 Loop time of 10.5721 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 = -343.471412452 -343.471750784 -343.471750784 Force two-norm initial, final = 0.329454 2.26754e-05 Force max component initial, final = 0.300072 1.55603e-05 Final line search alpha, max atom move = 1 1.55603e-05 Iterations, force evaluations = 493 986 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.5252 | 9.5252 | 9.5252 | 0.0 | 90.10 Neigh | 0.33132 | 0.33132 | 0.33132 | 0.0 | 3.13 Comm | 0.15639 | 0.15639 | 0.15639 | 0.0 | 1.48 Output | 0.00020909 | 0.00020909 | 0.00020909 | 0.0 | 0.00 Modify | 0.00099397 | 0.00099397 | 0.00099397 | 0.0 | 0.01 Other | | 0.5579 | | | 5.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5886 ave 5886 max 5886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35754 ave 35754 max 35754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35754 Ave neighs/atom = 308.224 Neighbor list builds = 50 Dangerous builds = 28 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1631431 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1631431 -343.46552 -343.46552 4.5520032 -19.144714 -7.6394851 40.440209 -343.46552 0 1631500 -343.46555 -343.46555 3.0807888 1.9449328 2.6473032 4.6501303 -343.46555 0 1631600 -343.46555 -343.46555 -1.9899432 -1.3873567 -1.4361352 -3.1463378 -343.46555 0 1631700 -343.46555 -343.46555 0.99532946 1.0830313 0.93597092 0.96698619 -343.46555 0 1631800 -343.46555 -343.46555 -0.10029973 -0.1527288 -0.17831133 0.030140947 -343.46555 0 1631900 -343.46555 -343.46555 -0.16025391 -0.25541902 -0.16175371 -0.063589006 -343.46555 0 1632000 -343.46555 -343.46555 0.095709102 0.11010713 0.075969894 0.10105028 -343.46555 0 1632100 -343.46555 -343.46555 -0.0038720654 -0.004931607 -0.0027377139 -0.0039468754 -343.46555 0 1632152 -343.46555 -343.46555 -7.0623325e-05 -0.00096126387 -0.0010168063 0.0017662002 -343.46555 0 Loop time of 14.9939 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 = -343.465521795 -343.465546335 -343.465546335 Force two-norm initial, final = 0.0606766 3.08075e-06 Force max component initial, final = 0.0497423 2.17245e-06 Final line search alpha, max atom move = 1 2.17245e-06 Iterations, force evaluations = 721 1442 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.93 | 13.93 | 13.93 | 0.0 | 92.90 Neigh | 0.0091097 | 0.0091097 | 0.0091097 | 0.0 | 0.06 Comm | 0.30979 | 0.30979 | 0.30979 | 0.0 | 2.07 Output | 0.000278 | 0.000278 | 0.000278 | 0.0 | 0.00 Modify | 0.021923 | 0.021923 | 0.021923 | 0.0 | 0.15 Other | | 0.7232 | | | 4.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5877 ave 5877 max 5877 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35738 ave 35738 max 35738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35738 Ave neighs/atom = 308.086 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 : 1632152 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1632152 -343.48418 -343.48418 -35.698863 51.682987 -3.5842875 -155.19529 -343.48418 0 1632200 -343.48431 -343.48431 0.14831292 0.15107138 1.3212058 -1.0273384 -343.48431 0 1632300 -343.48431 -343.48431 -0.39029567 -0.44864106 -0.5187536 -0.20349234 -343.48431 0 1632400 -343.48431 -343.48431 0.40265603 0.52055523 0.26566683 0.42174602 -343.48431 0 1632500 -343.48431 -343.48431 -0.21090968 -0.17154817 -0.0067856464 -0.45439522 -343.48431 0 1632600 -343.48431 -343.48431 -0.083874607 0.015995694 -0.11188927 -0.15573024 -343.48431 0 1632700 -343.48431 -343.48431 0.01137037 0.026353608 0.069404015 -0.061646512 -343.48431 0 1632800 -343.48431 -343.48431 0.014661807 0.018713273 0.0092994391 0.015972708 -343.48431 0 1632900 -343.48431 -343.48431 -0.00016327807 0.00019359845 0.00023118456 -0.00091461721 -343.48431 0 1633000 -343.48431 -343.48431 2.1756666e-07 3.796717e-06 1.1396184e-06 -4.2836354e-06 -343.48431 0 1633100 -343.48431 -343.48431 1.1630505e-09 1.1772046e-09 -3.2591238e-09 5.5710706e-09 -343.48431 0 1633200 -343.48431 -343.48431 -2.0577314e-09 -4.9933953e-09 -1.6358469e-09 4.5604796e-10 -343.48431 0 1633215 -343.48431 -343.48431 -1.7585783e-09 5.5535016e-10 4.4215953e-09 -1.025268e-08 -343.48431 0 Loop time of 21.8048 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 = -343.484179171 -343.484309438 -343.484309438 Force two-norm initial, final = 0.207639 1.42652e-11 Force max component initial, final = 0.190895 1.26113e-11 Final line search alpha, max atom move = 1 1.26113e-11 Iterations, force evaluations = 1063 2126 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.091 | 20.091 | 20.091 | 0.0 | 92.14 Neigh | 0.073516 | 0.073516 | 0.073516 | 0.0 | 0.34 Comm | 0.35946 | 0.35946 | 0.35946 | 0.0 | 1.65 Output | 0.00043631 | 0.00043631 | 0.00043631 | 0.0 | 0.00 Modify | 0.022647 | 0.022647 | 0.022647 | 0.0 | 0.10 Other | | 1.257 | | | 5.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5877 ave 5877 max 5877 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35734 ave 35734 max 35734 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35734 Ave neighs/atom = 308.052 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 : 1633215 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1633215 -343.52717 -343.52717 -81.105627 102.77735 -9.8961995 -336.19803 -343.52717 0 1633300 -343.52778 -343.52778 -0.64491384 -2.0516448 2.8799673 -2.7630639 -343.52778 0 1633400 -343.52779 -343.52779 0.9401147 0.31196366 0.92474935 1.5836311 -343.52779 0 1633500 -343.52779 -343.52779 -0.3518962 -0.26520974 -0.79589043 0.0054115587 -343.52779 0 1633600 -343.52779 -343.52779 0.48014586 0.13777104 0.69065091 0.61201562 -343.52779 0 1633700 -343.52779 -343.52779 0.018804895 0.028455654 0.02353252 0.0044265106 -343.52779 0 1633800 -343.52779 -343.52779 0.036179049 0.012135636 0.0095701139 0.086831399 -343.52779 0 1633806 -343.52779 -343.52779 0.017377432 0.0031918999 -0.0086168101 0.057557207 -343.52779 0 Loop time of 12.5521 on 1 procs for 591 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.527171688 -343.527789468 -343.527789468 Force two-norm initial, final = 0.446876 0.000102212 Force max component initial, final = 0.413514 7.07951e-05 Final line search alpha, max atom move = 1 7.07951e-05 Iterations, force evaluations = 591 1182 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.211 | 11.211 | 11.211 | 0.0 | 89.31 Neigh | 0.35359 | 0.35359 | 0.35359 | 0.0 | 2.82 Comm | 0.21163 | 0.21163 | 0.21163 | 0.0 | 1.69 Output | 0.00021505 | 0.00021505 | 0.00021505 | 0.0 | 0.00 Modify | 0.021623 | 0.021623 | 0.021623 | 0.0 | 0.17 Other | | 0.7545 | | | 6.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5869 ave 5869 max 5869 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35722 ave 35722 max 35722 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35722 Ave neighs/atom = 307.948 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 : 1633806 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1633806 -343.59384 -343.59384 -117.76896 171.03701 -10.004111 -514.3398 -343.59384 0 1633900 -343.59528 -343.59528 9.2683357 1.3008406 17.268028 9.236138 -343.59528 0 1634000 -343.59529 -343.59529 -0.37833711 -0.70936084 -0.34309133 -0.082559156 -343.59529 0 1634100 -343.59529 -343.59529 -0.15115958 -0.093067333 -0.15900943 -0.20140198 -343.59529 0 1634200 -343.59529 -343.59529 0.00049896497 0.00043615992 0.00061878152 0.00044195347 -343.59529 0 1634300 -343.59529 -343.59529 0.00055572509 0.00055810612 0.00046187234 0.00064719682 -343.59529 0 1634400 -343.59529 -343.59529 -6.4181001e-08 -6.980384e-08 -5.3791922e-08 -6.894724e-08 -343.59529 0 1634451 -343.59529 -343.59529 -4.9494394e-08 9.0412387e-08 1.9331886e-07 -4.3221443e-07 -343.59529 0 Loop time of 13.8104 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 = -343.593837879 -343.595289499 -343.595289499 Force two-norm initial, final = 0.688354 5.94848e-10 Force max component initial, final = 0.632554 5.31575e-10 Final line search alpha, max atom move = 1 5.31575e-10 Iterations, force evaluations = 645 1290 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.223 | 12.223 | 12.223 | 0.0 | 88.50 Neigh | 0.4728 | 0.4728 | 0.4728 | 0.0 | 3.42 Comm | 0.29808 | 0.29808 | 0.29808 | 0.0 | 2.16 Output | 0.00022483 | 0.00022483 | 0.00022483 | 0.0 | 0.00 Modify | 0.0014172 | 0.0014172 | 0.0014172 | 0.0 | 0.01 Other | | 0.8151 | | | 5.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5879 ave 5879 max 5879 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35739 ave 35739 max 35739 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35739 Ave neighs/atom = 308.095 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 : 1634451 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1634451 -343.68321 -343.68321 -149.51314 234.5431 -7.5145328 -675.56799 -343.68321 0 1634500 -343.68565 -343.68565 0.32814799 -7.7110604 2.3836635 6.3118409 -343.68565 0 1634600 -343.68576 -343.68576 8.977107 6.0148678 4.9179509 15.998502 -343.68576 0 1634700 -343.68576 -343.68576 1.3281232 1.9911199 1.6188151 0.37443466 -343.68576 0 1634800 -343.68577 -343.68577 -1.2801213 -0.67336602 -2.2972796 -0.86971838 -343.68577 0 1634900 -343.68577 -343.68577 -0.092027818 -0.38514257 0.42255258 -0.31349347 -343.68577 0 1635000 -343.68577 -343.68577 0.021075857 0.082293247 0.19363212 -0.21269779 -343.68577 0 1635100 -343.68577 -343.68577 0.0089403041 0.041373358 0.069987028 -0.084539473 -343.68577 0 1635200 -343.68577 -343.68577 0.00040758785 0.0018440623 0.010351021 -0.01097232 -343.68577 0 1635300 -343.68577 -343.68577 7.9053385e-06 -0.0010205684 0.00052303514 0.00052124931 -343.68577 0 1635317 -343.68577 -343.68577 -1.080067e-05 -0.00026136148 0.00015676443 7.2195044e-05 -343.68577 0 Loop time of 18.7407 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 = -343.683210592 -343.685765679 -343.685765679 Force two-norm initial, final = 0.908092 3.9749e-07 Force max component initial, final = 0.830705 3.21275e-07 Final line search alpha, max atom move = 1 3.21275e-07 Iterations, force evaluations = 866 1732 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.483 | 16.483 | 16.483 | 0.0 | 87.95 Neigh | 0.99865 | 0.99865 | 0.99865 | 0.0 | 5.33 Comm | 0.33745 | 0.33745 | 0.33745 | 0.0 | 1.80 Output | 0.00033712 | 0.00033712 | 0.00033712 | 0.0 | 0.00 Modify | 0.0018122 | 0.0018122 | 0.0018122 | 0.0 | 0.01 Other | | 0.9194 | | | 4.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5872 ave 5872 max 5872 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35759 ave 35759 max 35759 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35759 Ave neighs/atom = 308.267 Neighbor list builds = 156 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 : 1635317 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1635317 -343.79376 -343.79376 -188.24128 272.59406 -10.379952 -826.93795 -343.79376 0 1635400 -343.79757 -343.79757 -1.6662007 -8.2045537 -6.4426606 9.6486122 -343.79757 0 1635500 -343.79764 -343.79764 0.75341183 1.1416268 1.0442879 0.074320789 -343.79764 0 1635600 -343.79764 -343.79764 0.56224161 -0.8773507 0.60464864 1.9594269 -343.79764 0 1635700 -343.79764 -343.79764 0.022610537 0.018724182 0.022888784 0.026218646 -343.79764 0 1635800 -343.79764 -343.79764 0.02020718 0.022400769 0.041406811 -0.0031860411 -343.79764 0 1635900 -343.79764 -343.79764 0.0087139188 -0.0071754808 0.027039369 0.0062778687 -343.79764 0 1636000 -343.79764 -343.79764 0.0016581442 0.00080691116 0.0016938037 0.0024737178 -343.79764 0 1636100 -343.79764 -343.79764 -1.0418963e-05 -1.4195006e-05 -1.5745604e-05 -1.3162783e-06 -343.79764 0 1636134 -343.79764 -343.79764 -5.0669516e-08 -4.9674241e-08 -2.1900883e-07 1.1667453e-07 -343.79764 0 Loop time of 17.4838 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 = -343.793758866 -343.797641823 -343.797641823 Force two-norm initial, final = 1.10589 4.68475e-10 Force max component initial, final = 1.01663 2.69197e-10 Final line search alpha, max atom move = 1 2.69197e-10 Iterations, force evaluations = 817 1634 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.537 | 15.537 | 15.537 | 0.0 | 88.86 Neigh | 0.57744 | 0.57744 | 0.57744 | 0.0 | 3.30 Comm | 0.33841 | 0.33841 | 0.33841 | 0.0 | 1.94 Output | 0.00031734 | 0.00031734 | 0.00031734 | 0.0 | 0.00 Modify | 0.0017271 | 0.0017271 | 0.0017271 | 0.0 | 0.01 Other | | 1.029 | | | 5.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5881 ave 5881 max 5881 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35763 ave 35763 max 35763 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35763 Ave neighs/atom = 308.302 Neighbor list builds = 91 Dangerous builds = 54 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1636134 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1636134 -343.92317 -343.92317 -211.25476 307.42547 -2.4170635 -938.77269 -343.92317 0 1636200 -343.92823 -343.92823 -3.8979408 -2.1828844 -15.250741 5.7398034 -343.92823 0 1636300 -343.92835 -343.92835 9.436271 14.185691 9.9106869 4.212435 -343.92835 0 1636400 -343.92835 -343.92835 -0.039136538 -1.18459 -1.9919647 3.0591451 -343.92835 0 1636500 -343.92835 -343.92835 0.65160269 -0.041406541 0.69405592 1.3021587 -343.92835 0 1636600 -343.92835 -343.92835 -0.040382943 -0.07355742 -0.11879905 0.071207641 -343.92835 0 1636700 -343.92835 -343.92835 0.041759144 0.055098845 0.039600117 0.030578469 -343.92835 0 1636800 -343.92835 -343.92835 -0.0090384492 -0.0065444123 -0.0087273449 -0.011843591 -343.92835 0 1636900 -343.92835 -343.92835 3.297371e-06 0.00014180055 -0.0001179929 -1.391553e-05 -343.92835 0 1637000 -343.92835 -343.92835 -6.3147435e-08 -9.4509518e-08 -7.8963516e-08 -1.5969272e-08 -343.92835 0 1637087 -343.92835 -343.92835 -8.4365302e-09 -9.1712514e-09 -1.3100895e-08 -3.0374441e-09 -343.92835 0 Loop time of 20.1566 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 = -343.923167329 -343.928353945 -343.928353945 Force two-norm initial, final = 1.25558 2.32947e-11 Force max component initial, final = 1.15382 1.60986e-11 Final line search alpha, max atom move = 1 1.60986e-11 Iterations, force evaluations = 953 1906 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.858 | 17.858 | 17.858 | 0.0 | 88.60 Neigh | 0.59799 | 0.59799 | 0.59799 | 0.0 | 2.97 Comm | 0.44815 | 0.44815 | 0.44815 | 0.0 | 2.22 Output | 0.00038576 | 0.00038576 | 0.00038576 | 0.0 | 0.00 Modify | 0.022346 | 0.022346 | 0.022346 | 0.0 | 0.11 Other | | 1.23 | | | 6.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5881 ave 5881 max 5881 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35790 ave 35790 max 35790 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35790 Ave neighs/atom = 308.534 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 : 1637087 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1637087 -344.0675 -344.0675 -235.17988 316.61512 6.8105988 -1028.9653 -344.0675 0 1637100 -344.07239 -344.07239 51.338528 102.4451 -7.7343268 59.304811 -344.07239 0 1637200 -344.0738 -344.0738 18.239077 -11.26689 11.026411 54.95771 -344.0738 0 1637300 -344.07385 -344.07385 -3.707487 -6.0809078 -2.8964587 -2.1450945 -344.07385 0 1637400 -344.07385 -344.07385 0.44377132 -0.38754191 -0.20692562 1.9257815 -344.07385 0 1637500 -344.07385 -344.07385 0.12781823 0.24437725 0.12947541 0.0096020244 -344.07385 0 1637600 -344.07385 -344.07385 0.0055937427 0.0018954729 0.0084511093 0.0064346459 -344.07385 0 1637670 -344.07385 -344.07385 0.014541865 -0.0085015253 0.01330395 0.03882317 -344.07385 0 Loop time of 12.9651 on 1 procs for 583 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -344.067501655 -344.073851156 -344.073851156 Force two-norm initial, final = 1.36908 5.21531e-05 Force max component initial, final = 1.26431 4.77089e-05 Final line search alpha, max atom move = 1 4.77089e-05 Iterations, force evaluations = 583 1166 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.153 | 11.153 | 11.153 | 0.0 | 86.03 Neigh | 0.89958 | 0.89958 | 0.89958 | 0.0 | 6.94 Comm | 0.20907 | 0.20907 | 0.20907 | 0.0 | 1.61 Output | 0.00020885 | 0.00020885 | 0.00020885 | 0.0 | 0.00 Modify | 0.0012438 | 0.0012438 | 0.0012438 | 0.0 | 0.01 Other | | 0.7016 | | | 5.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5881 ave 5881 max 5881 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35802 ave 35802 max 35802 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35802 Ave neighs/atom = 308.638 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 : 1637670 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1637670 -344.2213 -344.2213 -251.41914 309.22263 15.419787 -1078.8998 -344.2213 0 1637700 -344.2275 -344.2275 -11.857657 27.978383 -101.12651 37.575155 -344.2275 0 1637800 -344.22843 -344.22843 2.1815268 -12.956142 11.272612 8.2281104 -344.22843 0 1637900 -344.22844 -344.22844 -0.38230644 -1.5495409 1.610458 -1.2078364 -344.22844 0 1638000 -344.22844 -344.22844 0.23951618 0.43703351 0.55872127 -0.27720623 -344.22844 0 1638100 -344.22844 -344.22844 0.13958904 0.13109867 0.033193838 0.2544746 -344.22844 0 1638200 -344.22844 -344.22844 0.10973006 0.10812605 0.076114906 0.14494923 -344.22844 0 1638300 -344.22844 -344.22844 0.054803054 0.052125731 0.076430694 0.035852737 -344.22844 0 1638400 -344.22844 -344.22844 -0.010357338 -0.0010213908 -0.033350254 0.0032996316 -344.22844 0 1638500 -344.22844 -344.22844 -1.8363491e-05 -4.0607761e-05 -1.9680642e-05 5.1979307e-06 -344.22844 0 1638600 -344.22844 -344.22844 -1.6914942e-07 -1.7165131e-07 -7.7933116e-08 -2.5786383e-07 -344.22844 0 1638655 -344.22844 -344.22844 2.2985459e-09 4.0325176e-09 1.1301232e-09 1.7329971e-09 -344.22844 0 Loop time of 21.0598 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 = -344.221303262 -344.228438947 -344.228438947 Force two-norm initial, final = 1.42818 6.25507e-12 Force max component initial, final = 1.32526 4.95058e-12 Final line search alpha, max atom move = 1 4.95058e-12 Iterations, force evaluations = 985 1970 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.724 | 18.724 | 18.724 | 0.0 | 88.91 Neigh | 0.83913 | 0.83913 | 0.83913 | 0.0 | 3.98 Comm | 0.35116 | 0.35116 | 0.35116 | 0.0 | 1.67 Output | 0.020784 | 0.020784 | 0.020784 | 0.0 | 0.10 Modify | 0.0021169 | 0.0021169 | 0.0021169 | 0.0 | 0.01 Other | | 1.123 | | | 5.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5881 ave 5881 max 5881 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35830 ave 35830 max 35830 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35830 Ave neighs/atom = 308.879 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 : 1638655 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1638655 -344.37716 -344.37716 -246.61516 283.23676 39.317386 -1062.3996 -344.37716 0 1638700 -344.38393 -344.38393 -3.6588981 -13.893235 21.315489 -18.398948 -344.38393 0 1638800 -344.38431 -344.38431 -3.8339768 -7.2028142 -8.3378921 4.0387759 -344.38431 0 1638900 -344.38432 -344.38432 -1.2540039 1.0644269 -1.4729454 -3.3534933 -344.38432 0 1639000 -344.38432 -344.38432 -0.52257037 0.32556378 0.043078455 -1.9363533 -344.38432 0 1639100 -344.38432 -344.38432 -0.016063103 -0.037052818 0.038831915 -0.049968406 -344.38432 0 1639200 -344.38432 -344.38432 0.0078860914 -0.0019993283 -0.010635663 0.036293266 -344.38432 0 1639300 -344.38432 -344.38432 0.020268314 0.013230068 0.010712248 0.036862625 -344.38432 0 1639331 -344.38432 -344.38432 0.005054367 -0.0037713186 0.0069081597 0.01202626 -344.38432 0 Loop time of 14.5826 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 = -344.377164058 -344.384317691 -344.384317691 Force two-norm initial, final = 1.40161 1.78349e-05 Force max component initial, final = 1.30457 1.47701e-05 Final line search alpha, max atom move = 1 1.47701e-05 Iterations, force evaluations = 676 1352 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.985 | 12.985 | 12.985 | 0.0 | 89.05 Neigh | 0.66573 | 0.66573 | 0.66573 | 0.0 | 4.57 Comm | 0.22867 | 0.22867 | 0.22867 | 0.0 | 1.57 Output | 0.00025415 | 0.00025415 | 0.00025415 | 0.0 | 0.00 Modify | 0.0014327 | 0.0014327 | 0.0014327 | 0.0 | 0.01 Other | | 0.7013 | | | 4.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5881 ave 5881 max 5881 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35858 ave 35858 max 35858 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35858 Ave neighs/atom = 309.121 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 : 1639331 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1639331 -344.52556 -344.52556 -237.76145 225.97966 66.216938 -1005.481 -344.52556 0 1639400 -344.53172 -344.53172 -34.120426 -64.533426 -45.649263 7.8214123 -344.53172 0 1639500 -344.53201 -344.53201 -12.67718 -20.344931 -14.951487 -2.7351218 -344.53201 0 1639600 -344.53202 -344.53202 -0.24140242 -0.16642075 1.1311106 -1.6888972 -344.53202 0 1639700 -344.53202 -344.53202 0.29415598 0.60078229 0.24937617 0.032309479 -344.53202 0 1639800 -344.53202 -344.53202 0.039213613 0.034224995 0.037160867 0.046254978 -344.53202 0 1639900 -344.53202 -344.53202 -0.0022473273 -0.0020539967 -0.0020394339 -0.0026485514 -344.53202 0 1639957 -344.53202 -344.53202 0.00021693839 0.00040312292 5.2267366e-05 0.00019542489 -344.53202 0 Loop time of 13.7404 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 = -344.525560467 -344.532018463 -344.532018463 Force two-norm initial, final = 1.31599 6.28817e-07 Force max component initial, final = 1.2343 4.94618e-07 Final line search alpha, max atom move = 1 4.94618e-07 Iterations, force evaluations = 626 1252 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.073 | 12.073 | 12.073 | 0.0 | 87.87 Neigh | 0.73224 | 0.73224 | 0.73224 | 0.0 | 5.33 Comm | 0.30207 | 0.30207 | 0.30207 | 0.0 | 2.20 Output | 0.00020981 | 0.00020981 | 0.00020981 | 0.0 | 0.00 Modify | 0.0013711 | 0.0013711 | 0.0013711 | 0.0 | 0.01 Other | | 0.6315 | | | 4.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5881 ave 5881 max 5881 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35866 ave 35866 max 35866 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35866 Ave neighs/atom = 309.19 Neighbor list builds = 132 Dangerous builds = 75 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1639957 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1639957 -344.65602 -344.65602 -217.60404 135.05793 97.854023 -885.72409 -344.65602 0 1640000 -344.66051 -344.66051 50.713709 16.807004 13.448986 121.88514 -344.66051 0 1640100 -344.66101 -344.66101 6.7820556 -2.9900817 9.5805514 13.755697 -344.66101 0 1640200 -344.66101 -344.66101 -0.2147447 -0.62952279 1.486406 -1.5011173 -344.66101 0 1640300 -344.66101 -344.66101 -0.079918273 0.018707058 -0.31236251 0.05390063 -344.66101 0 1640400 -344.66101 -344.66101 0.098463494 0.14144941 -0.028163073 0.18210415 -344.66101 0 1640500 -344.66101 -344.66101 -0.0073524705 -0.008367079 -0.0024725257 -0.011217807 -344.66101 0 1640600 -344.66101 -344.66101 0.00011867838 0.00011896445 9.9228214e-05 0.00013784247 -344.66101 0 1640700 -344.66101 -344.66101 -2.8035405e-07 -2.4960242e-07 -2.282281e-07 -3.6323162e-07 -344.66101 0 1640800 -344.66101 -344.66101 2.9163689e-09 5.6227254e-09 -1.3628688e-09 4.4892501e-09 -344.66101 0 1640840 -344.66101 -344.66101 -2.7034478e-09 -6.8883366e-10 -3.695472e-09 -3.7260378e-09 -344.66101 0 Loop time of 18.9648 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 = -344.656023453 -344.661014399 -344.661014399 Force two-norm initial, final = 1.14855 7.20113e-12 Force max component initial, final = 1.08698 4.57345e-12 Final line search alpha, max atom move = 1 4.57345e-12 Iterations, force evaluations = 883 1766 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.987 | 16.987 | 16.987 | 0.0 | 89.57 Neigh | 0.75226 | 0.75226 | 0.75226 | 0.0 | 3.97 Comm | 0.28274 | 0.28274 | 0.28274 | 0.0 | 1.49 Output | 0.00032449 | 0.00032449 | 0.00032449 | 0.0 | 0.00 Modify | 0.0018792 | 0.0018792 | 0.0018792 | 0.0 | 0.01 Other | | 0.9408 | | | 4.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5879 ave 5879 max 5879 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35862 ave 35862 max 35862 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35862 Ave neighs/atom = 309.155 Neighbor list builds = 104 Dangerous builds = 60 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1640840 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1640840 -344.75778 -344.75778 -166.89345 37.054897 142.78093 -680.51616 -344.75778 0 1640900 -344.76058 -344.76058 -37.54014 -31.525766 1.3934335 -82.488089 -344.76058 0 1641000 -344.76078 -344.76078 -7.8509222 -10.08485 -4.9212881 -8.5466282 -344.76078 0 1641100 -344.76078 -344.76078 -3.1802165 -1.9629918 -2.6729906 -4.9046672 -344.76078 0 1641200 -344.76079 -344.76079 0.14900548 0.046609568 -0.11130555 0.51171243 -344.76079 0 1641300 -344.76079 -344.76079 0.9680943 0.65017071 0.6452137 1.6088985 -344.76079 0 1641400 -344.76079 -344.76079 -0.080856426 -0.21344893 -0.1839633 0.15484295 -344.76079 0 1641500 -344.76079 -344.76079 -0.0033669277 -0.0042480114 0.0066523159 -0.012505087 -344.76079 0 1641527 -344.76079 -344.76079 -0.0040020025 -0.0041270394 -0.003491605 -0.0043873631 -344.76079 0 Loop time of 15.0731 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 = -344.757781902 -344.760786606 -344.760786606 Force two-norm initial, final = 0.887565 9.89042e-06 Force max component initial, final = 0.834942 5.38371e-06 Final line search alpha, max atom move = 1 5.38371e-06 Iterations, force evaluations = 687 1374 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.423 | 13.423 | 13.423 | 0.0 | 89.05 Neigh | 0.84767 | 0.84767 | 0.84767 | 0.0 | 5.62 Comm | 0.16687 | 0.16687 | 0.16687 | 0.0 | 1.11 Output | 0.00025415 | 0.00025415 | 0.00025415 | 0.0 | 0.00 Modify | 0.0015821 | 0.0015821 | 0.0015821 | 0.0 | 0.01 Other | | 0.6342 | | | 4.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5878 ave 5878 max 5878 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35862 ave 35862 max 35862 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35862 Ave neighs/atom = 309.155 Neighbor list builds = 133 Dangerous builds = 86 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1641527 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1641527 -344.8218 -344.8218 -96.763794 -68.814485 189.50381 -410.9807 -344.8218 0 1641600 -344.82296 -344.82296 16.779662 35.200548 -17.802558 32.940996 -344.82296 0 1641700 -344.82297 -344.82297 -1.2109607 -4.393987 -0.5368726 1.2979774 -344.82297 0 1641800 -344.82297 -344.82297 -0.37717475 -0.43483531 -0.42889035 -0.26779858 -344.82297 0 1641900 -344.82297 -344.82297 -0.2738433 -0.15761196 -0.52766012 -0.13625783 -344.82297 0 1642000 -344.82297 -344.82297 -0.048986066 0.010119273 -0.095028079 -0.062049393 -344.82297 0 1642100 -344.82297 -344.82297 -0.12373081 -0.1997377 -0.12027653 -0.051178193 -344.82297 0 1642200 -344.82297 -344.82297 -0.096640862 -0.0754006 -0.070794307 -0.14372768 -344.82297 0 1642220 -344.82297 -344.82297 -0.055199439 -0.013892571 -0.090833827 -0.06087192 -344.82297 0 Loop time of 14.7118 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 = -344.821802919 -344.822972991 -344.822972991 Force two-norm initial, final = 0.581662 0.000165562 Force max component initial, final = 0.504151 0.000111402 Final line search alpha, max atom move = 1 0.000111402 Iterations, force evaluations = 693 1386 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.199 | 13.199 | 13.199 | 0.0 | 89.72 Neigh | 0.49692 | 0.49692 | 0.49692 | 0.0 | 3.38 Comm | 0.27981 | 0.27981 | 0.27981 | 0.0 | 1.90 Output | 0.00026226 | 0.00026226 | 0.00026226 | 0.0 | 0.00 Modify | 0.021781 | 0.021781 | 0.021781 | 0.0 | 0.15 Other | | 0.7137 | | | 4.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5886 ave 5886 max 5886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35886 ave 35886 max 35886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35886 Ave neighs/atom = 309.362 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 : 1642220 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1642220 -344.84348 -344.84348 -36.731634 -196.97415 226.50483 -139.72558 -344.84348 0 1642300 -344.84368 -344.84368 -2.058519 -1.6221021 -4.0434212 -0.51003363 -344.84368 0 1642400 -344.84368 -344.84368 -0.027071064 -0.16798599 -0.45567049 0.54244329 -344.84368 0 1642500 -344.84368 -344.84368 0.080068751 -0.34309394 0.21154103 0.37175916 -344.84368 0 1642600 -344.84368 -344.84368 -0.0034474141 -0.015712957 -0.040513415 0.04588413 -344.84368 0 1642685 -344.84368 -344.84368 -0.00053074737 -0.00058800702 0.00056558331 -0.0015698184 -344.84368 0 Loop time of 9.8082 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 = -344.843477767 -344.843680863 -344.843680863 Force two-norm initial, final = 0.410151 4.87208e-06 Force max component initial, final = 0.277825 1.92555e-06 Final line search alpha, max atom move = 1 1.92555e-06 Iterations, force evaluations = 465 930 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.9566 | 8.9566 | 8.9566 | 0.0 | 91.32 Neigh | 0.20132 | 0.20132 | 0.20132 | 0.0 | 2.05 Comm | 0.16584 | 0.16584 | 0.16584 | 0.0 | 1.69 Output | 0.00014114 | 0.00014114 | 0.00014114 | 0.0 | 0.00 Modify | 0.00097442 | 0.00097442 | 0.00097442 | 0.0 | 0.01 Other | | 0.4833 | | | 4.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5886 ave 5886 max 5886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35914 ave 35914 max 35914 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35914 Ave neighs/atom = 309.603 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 : 1642685 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1642685 -344.82449 -344.82449 34.493341 -296.95384 257.29185 143.14201 -344.82449 0 1642700 -344.82469 -344.82469 -2.9757209 -11.250763 2.1794743 0.14412584 -344.82469 0 1642800 -344.82472 -344.82472 -0.52372474 -3.4871359 3.1823457 -1.266384 -344.82472 0 1642900 -344.82472 -344.82472 -1.1867219 -1.2356953 -1.0629528 -1.2615177 -344.82472 0 1643000 -344.82472 -344.82472 0.19172692 0.025418814 0.014687253 0.53507469 -344.82472 0 1643100 -344.82472 -344.82472 0.063360773 0.10117788 0.093633651 -0.0047292079 -344.82472 0 1643200 -344.82472 -344.82472 -0.0011244042 0.00054447711 0.0021090069 -0.0060266967 -344.82472 0 1643261 -344.82472 -344.82472 -0.00024999292 -0.0015723758 -0.00036345373 0.0011858508 -344.82472 0 Loop time of 12.2222 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 = -344.824491887 -344.824724692 -344.824724692 Force two-norm initial, final = 0.515887 4.14119e-06 Force max component initial, final = 0.364222 1.92907e-06 Final line search alpha, max atom move = 1 1.92907e-06 Iterations, force evaluations = 576 1152 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.071 | 11.071 | 11.071 | 0.0 | 90.58 Neigh | 0.37058 | 0.37058 | 0.37058 | 0.0 | 3.03 Comm | 0.16931 | 0.16931 | 0.16931 | 0.0 | 1.39 Output | 0.00021672 | 0.00021672 | 0.00021672 | 0.0 | 0.00 Modify | 0.021686 | 0.021686 | 0.021686 | 0.0 | 0.18 Other | | 0.5894 | | | 4.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5886 ave 5886 max 5886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35930 ave 35930 max 35930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35930 Ave neighs/atom = 309.741 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 : 1643261 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1643261 -344.7718 -344.7718 81.228642 -390.79826 284.54072 349.94347 -344.7718 0 1643300 -344.7727 -344.7727 -10.780192 -16.365709 4.0209336 -19.995802 -344.7727 0 1643400 -344.77274 -344.77274 0.43615432 -3.5348243 -1.2494341 6.0927213 -344.77274 0 1643500 -344.77274 -344.77274 -1.4988902 -2.2663344 -2.789753 0.55941672 -344.77274 0 1643600 -344.77274 -344.77274 0.14443909 -0.020525792 -0.010763698 0.46460676 -344.77274 0 1643700 -344.77274 -344.77274 -0.13135462 0.058150908 -0.1570265 -0.29518828 -344.77274 0 1643800 -344.77274 -344.77274 0.021972063 0.01175349 0.012919549 0.041243152 -344.77274 0 1643900 -344.77274 -344.77274 0.047795139 0.033092631 0.058557117 0.05173567 -344.77274 0 1644000 -344.77274 -344.77274 -0.0020554048 0.019175208 -0.040031024 0.014689602 -344.77274 0 1644100 -344.77274 -344.77274 -0.0019647054 -0.0013470178 -0.00066475283 -0.0038823455 -344.77274 0 1644108 -344.77274 -344.77274 -0.0018789521 0.0052082115 -0.00012555517 -0.010719513 -344.77274 0 Loop time of 17.7685 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 = -344.771796083 -344.772742533 -344.772742533 Force two-norm initial, final = 0.743812 1.70056e-05 Force max component initial, final = 0.479342 1.31472e-05 Final line search alpha, max atom move = 1 1.31472e-05 Iterations, force evaluations = 847 1694 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.987 | 15.987 | 15.987 | 0.0 | 89.98 Neigh | 0.49989 | 0.49989 | 0.49989 | 0.0 | 2.81 Comm | 0.29305 | 0.29305 | 0.29305 | 0.0 | 1.65 Output | 0.00037408 | 0.00037408 | 0.00037408 | 0.0 | 0.00 Modify | 0.0017805 | 0.0017805 | 0.0017805 | 0.0 | 0.01 Other | | 0.986 | | | 5.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5886 ave 5886 max 5886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35938 ave 35938 max 35938 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35938 Ave neighs/atom = 309.81 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 : 1644108 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1644108 -344.8345 -344.8345 -106.66985 -5.8019457 112.60325 -426.81085 -344.8345 0 1644200 -344.83568 -344.83568 10.055482 1.059334 19.310895 9.7962184 -344.83568 0 1644300 -344.83569 -344.83569 -0.22737045 0.13122565 0.17654322 -0.98988022 -344.83569 0 1644400 -344.83569 -344.83569 0.01047684 -0.23025811 0.49485917 -0.23317054 -344.83569 0 1644500 -344.83569 -344.83569 -0.15336614 -0.0076064886 -0.22490743 -0.2275845 -344.83569 0 1644600 -344.83569 -344.83569 -0.053316267 0.032709128 -0.10214847 -0.090509456 -344.83569 0 1644700 -344.83569 -344.83569 -0.035836056 0.03458888 -0.082464064 -0.059632984 -344.83569 0 1644800 -344.83569 -344.83569 -0.0076546851 0.0056317456 -0.01267631 -0.015919491 -344.83569 0 1644900 -344.83569 -344.83569 -1.1416579e-06 2.6036843e-06 4.07902e-06 -1.0107678e-05 -344.83569 0 1645000 -344.83569 -344.83569 -1.7523044e-08 -1.4033604e-08 -3.7310984e-08 -1.2245431e-09 -344.83569 0 1645044 -344.83569 -344.83569 3.9667236e-09 1.1655601e-08 -1.5578832e-09 1.8024532e-09 -344.83569 0 Loop time of 19.7344 on 1 procs for 936 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -344.834501171 -344.83569295 -344.83569295 Force two-norm initial, final = 0.56243 1.72468e-11 Force max component initial, final = 0.523562 1.4296e-11 Final line search alpha, max atom move = 1 1.4296e-11 Iterations, force evaluations = 936 1872 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.035 | 18.035 | 18.035 | 0.0 | 91.39 Neigh | 0.34191 | 0.34191 | 0.34191 | 0.0 | 1.73 Comm | 0.48628 | 0.48628 | 0.48628 | 0.0 | 2.46 Output | 0.020798 | 0.020798 | 0.020798 | 0.0 | 0.11 Modify | 0.0020287 | 0.0020287 | 0.0020287 | 0.0 | 0.01 Other | | 0.848 | | | 4.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5886 ave 5886 max 5886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35950 ave 35950 max 35950 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35950 Ave neighs/atom = 309.914 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 : 1645044 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1645044 -344.77084 -344.77084 109.63726 -439.64931 314.64224 453.91885 -344.77084 0 1645100 -344.77219 -344.77219 -5.9469717 -4.6899195 -7.8375886 -5.3134069 -344.77219 0 1645200 -344.77223 -344.77223 0.41079629 -1.7220078 1.0167337 1.937663 -344.77223 0 1645300 -344.77223 -344.77223 -0.17219196 -0.16334664 -0.34417755 -0.0090516903 -344.77223 0 1645400 -344.77223 -344.77223 -0.022143584 0.15084911 0.06383886 -0.28111872 -344.77223 0 1645500 -344.77223 -344.77223 0.0014198395 -0.0049716282 -0.0020625319 0.011293679 -344.77223 0 1645600 -344.77223 -344.77223 1.5813527e-05 8.2202196e-05 -5.1460412e-05 1.6698798e-05 -344.77223 0 1645700 -344.77223 -344.77223 1.1956943e-06 3.5745918e-06 2.7951735e-06 -2.7826824e-06 -344.77223 0 1645793 -344.77223 -344.77223 -2.3532609e-08 -2.3424638e-07 -1.1402362e-07 2.7767218e-07 -344.77223 0 Loop time of 16.0375 on 1 procs for 749 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -344.770836363 -344.772232868 -344.772232868 Force two-norm initial, final = 0.880671 4.84837e-10 Force max component initial, final = 0.556751 3.40543e-10 Final line search alpha, max atom move = 1 3.40543e-10 Iterations, force evaluations = 749 1498 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.438 | 14.438 | 14.438 | 0.0 | 90.03 Neigh | 0.56824 | 0.56824 | 0.56824 | 0.0 | 3.54 Comm | 0.31325 | 0.31325 | 0.31325 | 0.0 | 1.95 Output | 0.00026226 | 0.00026226 | 0.00026226 | 0.0 | 0.00 Modify | 0.0015903 | 0.0015903 | 0.0015903 | 0.0 | 0.01 Other | | 0.7162 | | | 4.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5886 ave 5886 max 5886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35950 ave 35950 max 35950 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35950 Ave neighs/atom = 309.914 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 : 1645793 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1645793 -344.69138 -344.69138 121.90026 -468.00657 298.63918 535.06818 -344.69138 0 1645800 -344.69275 -344.69275 1.6888797 55.562322 -24.739034 -25.756649 -344.69275 0 1645900 -344.69333 -344.69333 9.6449781 6.9219358 9.4313393 12.581659 -344.69333 0 1646000 -344.69335 -344.69335 1.9830728 0.76245705 1.7183998 3.4683614 -344.69335 0 1646100 -344.69335 -344.69335 -0.26583891 0.34528893 -0.6892354 -0.45357027 -344.69335 0 1646200 -344.69335 -344.69335 0.27241797 0.26188526 0.093012475 0.46235618 -344.69335 0 1646300 -344.69335 -344.69335 0.0062081808 0.010536068 0.017216756 -0.0091282815 -344.69335 0 1646400 -344.69335 -344.69335 -0.0031425644 -0.0026281259 -0.0023003876 -0.0044991796 -344.69335 0 1646500 -344.69335 -344.69335 -4.5048746e-06 -4.5002143e-06 -4.4867089e-06 -4.5277004e-06 -344.69335 0 1646600 -344.69335 -344.69335 1.1152358e-09 3.2501646e-09 -6.298066e-10 7.253494e-10 -344.69335 0 1646652 -344.69335 -344.69335 -3.9113935e-09 9.0236773e-11 -7.9403448e-09 -3.8840725e-09 -344.69335 0 Loop time of 18.4717 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 = -344.691376485 -344.693351807 -344.693351807 Force two-norm initial, final = 0.966407 1.27257e-11 Force max component initial, final = 0.656358 9.73946e-12 Final line search alpha, max atom move = 1 9.73946e-12 Iterations, force evaluations = 859 1718 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.266 | 16.266 | 16.266 | 0.0 | 88.06 Neigh | 0.80259 | 0.80259 | 0.80259 | 0.0 | 4.34 Comm | 0.42486 | 0.42486 | 0.42486 | 0.0 | 2.30 Output | 0.00037813 | 0.00037813 | 0.00037813 | 0.0 | 0.00 Modify | 0.0017869 | 0.0017869 | 0.0017869 | 0.0 | 0.01 Other | | 0.9759 | | | 5.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5887 ave 5887 max 5887 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35922 ave 35922 max 35922 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35922 Ave neighs/atom = 309.672 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 : 1646652 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1646652 -344.60712 -344.60712 142.56369 -438.38175 273.6581 592.41473 -344.60712 0 1646700 -344.60923 -344.60923 -12.631219 -58.68998 3.5517116 17.244611 -344.60923 0 1646800 -344.60935 -344.60935 9.5977224 11.783208 14.697239 2.3127196 -344.60935 0 1646900 -344.60936 -344.60936 -0.38787414 -0.32723264 -0.49351256 -0.34287724 -344.60936 0 1647000 -344.60936 -344.60936 0.27789296 0.32130207 0.56332719 -0.050950385 -344.60936 0 1647100 -344.60936 -344.60936 0.0016091131 0.027642045 0.0089192761 -0.031733982 -344.60936 0 1647200 -344.60936 -344.60936 0.023688264 -0.0077248862 -0.0047423 0.083531979 -344.60936 0 1647300 -344.60936 -344.60936 0.0026589073 0.053040021 -0.026105616 -0.018957683 -344.60936 0 1647352 -344.60936 -344.60936 0.0010312449 0.020057088 -0.0063805818 -0.010582771 -344.60936 0 Loop time of 15.1984 on 1 procs for 700 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -344.607115364 -344.609358314 -344.609358314 Force two-norm initial, final = 0.987649 5.08873e-05 Force max component initial, final = 0.726796 2.46177e-05 Final line search alpha, max atom move = 1 2.46177e-05 Iterations, force evaluations = 700 1400 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.285 | 13.285 | 13.285 | 0.0 | 87.41 Neigh | 0.6144 | 0.6144 | 0.6144 | 0.0 | 4.04 Comm | 0.30864 | 0.30864 | 0.30864 | 0.0 | 2.03 Output | 0.00026202 | 0.00026202 | 0.00026202 | 0.0 | 0.00 Modify | 0.021765 | 0.021765 | 0.021765 | 0.0 | 0.14 Other | | 0.9679 | | | 6.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5887 ave 5887 max 5887 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35906 ave 35906 max 35906 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35906 Ave neighs/atom = 309.534 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 : 1647352 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1647352 -344.5269 -344.5269 150.19869 -388.13772 247.32829 591.4055 -344.5269 0 1647400 -344.52891 -344.52891 16.212223 -10.187796 43.354911 15.469554 -344.52891 0 1647500 -344.529 -344.529 -3.2111517 2.6461039 -9.7127748 -2.5667841 -344.529 0 1647600 -344.529 -344.529 -2.2941282 -3.7902098 -2.6490296 -0.44314511 -344.529 0 1647700 -344.529 -344.529 0.17007353 -0.058049459 0.18372805 0.384542 -344.529 0 1647800 -344.529 -344.529 -0.22863918 -0.34803611 -0.30551305 -0.032368391 -344.529 0 1647900 -344.529 -344.529 -0.054287444 -0.067048236 0.0042919669 -0.10010606 -344.529 0 1648000 -344.529 -344.529 0.001008763 -0.016345283 0.072774809 -0.053403237 -344.529 0 1648089 -344.529 -344.529 -0.025941058 -0.024129908 -0.022076614 -0.03161665 -344.529 0 Loop time of 15.7563 on 1 procs for 737 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -344.526900776 -344.528998135 -344.528998135 Force two-norm initial, final = 0.942104 5.5898e-05 Force max component initial, final = 0.725668 3.87905e-05 Final line search alpha, max atom move = 1 3.87905e-05 Iterations, force evaluations = 737 1474 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.057 | 14.057 | 14.057 | 0.0 | 89.21 Neigh | 0.54873 | 0.54873 | 0.54873 | 0.0 | 3.48 Comm | 0.32073 | 0.32073 | 0.32073 | 0.0 | 2.04 Output | 0.00027609 | 0.00027609 | 0.00027609 | 0.0 | 0.00 Modify | 0.0016184 | 0.0016184 | 0.0016184 | 0.0 | 0.01 Other | | 0.8281 | | | 5.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5888 ave 5888 max 5888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35894 ave 35894 max 35894 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35894 Ave neighs/atom = 309.431 Neighbor list builds = 76 Dangerous builds = 41 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1648089 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1648089 -344.4574 -344.4574 122.25101 -332.23172 195.8239 503.16085 -344.4574 0 1648100 -344.45861 -344.45861 79.64962 157.11832 -53.171663 135.0022 -344.45861 0 1648200 -344.45897 -344.45897 -18.188168 -32.6432 -12.186169 -9.7351361 -344.45897 0 1648300 -344.45897 -344.45897 -0.10629791 3.6126936 1.0528508 -4.9844382 -344.45897 0 1648400 -344.45897 -344.45897 1.0639322 -0.28585959 2.5892253 0.88843101 -344.45897 0 1648500 -344.45897 -344.45897 0.019804575 -0.13003498 0.024695917 0.16475279 -344.45897 0 1648600 -344.45897 -344.45897 0.0053460754 0.0073885865 0.005476983 0.0031726567 -344.45897 0 1648700 -344.45897 -344.45897 1.9873732e-06 7.0933484e-06 1.9410409e-05 -2.0541638e-05 -344.45897 0 1648800 -344.45897 -344.45897 -2.2165672e-06 -1.7341473e-06 -2.7598693e-06 -2.1556851e-06 -344.45897 0 1648900 -344.45897 -344.45897 1.8950917e-09 1.030758e-08 -1.5526429e-09 -3.0696616e-09 -344.45897 0 1648923 -344.45897 -344.45897 6.5090108e-11 -1.002515e-09 1.9239453e-10 1.0053908e-09 -344.45897 0 Loop time of 17.7266 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 = -344.457396322 -344.458972869 -344.458972869 Force two-norm initial, final = 0.7981 3.20255e-12 Force max component initial, final = 0.617487 1.23366e-12 Final line search alpha, max atom move = 1 1.23366e-12 Iterations, force evaluations = 834 1672 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.981 | 15.981 | 15.981 | 0.0 | 90.15 Neigh | 0.45834 | 0.45834 | 0.45834 | 0.0 | 2.59 Comm | 0.34186 | 0.34186 | 0.34186 | 0.0 | 1.93 Output | 0.00033426 | 0.00033426 | 0.00033426 | 0.0 | 0.00 Modify | 0.018047 | 0.018047 | 0.018047 | 0.0 | 0.10 Other | | 0.9272 | | | 5.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5889 ave 5889 max 5889 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35858 ave 35858 max 35858 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35858 Ave neighs/atom = 309.121 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 : 1648923 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1648923 -344.40315 -344.40315 96.473149 -247.97681 145.04821 392.34805 -344.40315 0 1649000 -344.40409 -344.40409 1.1265645 4.2041816 -3.8250924 3.0006044 -344.40409 0 1649100 -344.4041 -344.4041 -1.5313092 5.2228208 -5.2601415 -4.556607 -344.4041 0 1649200 -344.4041 -344.4041 0.15494659 0.26574827 0.32755032 -0.12845881 -344.4041 0 1649300 -344.4041 -344.4041 0.46218421 0.44987088 0.44574993 0.49093182 -344.4041 0 1649400 -344.4041 -344.4041 -0.012270096 0.006801454 -0.0068290424 -0.036782698 -344.4041 0 1649500 -344.4041 -344.4041 -0.01679332 -0.038133045 -0.0050121385 -0.0072347757 -344.4041 0 1649600 -344.4041 -344.4041 -0.00020071472 -0.00028211347 -0.00051949177 0.00019946107 -344.4041 0 1649700 -344.4041 -344.4041 9.6182865e-09 -2.0738729e-08 -5.7408732e-08 1.0700232e-07 -344.4041 0 1649773 -344.4041 -344.4041 -9.005541e-10 -5.2535976e-09 -1.4320131e-09 3.9839484e-09 -344.4041 0 Loop time of 18.1761 on 1 procs for 850 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -344.403154931 -344.404099019 -344.404099019 Force two-norm initial, final = 0.612882 1.05779e-11 Force max component initial, final = 0.481538 6.44948e-12 Final line search alpha, max atom move = 1 6.44948e-12 Iterations, force evaluations = 850 1700 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.467 | 16.467 | 16.467 | 0.0 | 90.60 Neigh | 0.48164 | 0.48164 | 0.48164 | 0.0 | 2.65 Comm | 0.3403 | 0.3403 | 0.3403 | 0.0 | 1.87 Output | 0.00029135 | 0.00029135 | 0.00029135 | 0.0 | 0.00 Modify | 0.022169 | 0.022169 | 0.022169 | 0.0 | 0.12 Other | | 0.8647 | | | 4.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5889 ave 5889 max 5889 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35886 ave 35886 max 35886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35886 Ave neighs/atom = 309.362 Neighbor list builds = 88 Dangerous builds = 51 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1649773 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1649773 -344.36722 -344.36722 62.784415 -165.33248 93.335747 260.34997 -344.36722 0 1649800 -344.3676 -344.3676 3.5492832 8.9019411 8.0798429 -6.3339344 -344.3676 0 1649900 -344.36764 -344.36764 0.9376508 1.3723241 -1.046477 2.4871053 -344.36764 0 1650000 -344.36764 -344.36764 0.47060638 1.2372986 3.0799923 -2.9054717 -344.36764 0 1650100 -344.36764 -344.36764 -0.067345687 0.083070106 -0.32683442 0.041727256 -344.36764 0 1650200 -344.36764 -344.36764 0.020157712 -0.24605369 0.22232662 0.084200201 -344.36764 0 1650300 -344.36764 -344.36764 0.0016848133 -0.047769225 -0.066908673 0.11973234 -344.36764 0 1650400 -344.36764 -344.36764 -0.0072918326 -0.011668741 -0.01219323 0.0019864728 -344.36764 0 1650500 -344.36764 -344.36764 -0.00038948097 -0.018989359 0.019602331 -0.0017814144 -344.36764 0 1650600 -344.36764 -344.36764 -1.3553724e-06 -1.5809941e-06 -1.2641379e-06 -1.2209853e-06 -344.36764 0 1650633 -344.36764 -344.36764 2.1617077e-06 1.2760053e-06 3.1588411e-06 2.0502767e-06 -344.36764 0 Loop time of 18.1998 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 = -344.367216319 -344.367637396 -344.367637396 Force two-norm initial, final = 0.406271 4.88965e-09 Force max component initial, final = 0.319568 3.87739e-09 Final line search alpha, max atom move = 1 3.87739e-09 Iterations, force evaluations = 860 1720 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.834 | 16.834 | 16.834 | 0.0 | 92.49 Neigh | 0.28878 | 0.28878 | 0.28878 | 0.0 | 1.59 Comm | 0.23666 | 0.23666 | 0.23666 | 0.0 | 1.30 Output | 0.00035644 | 0.00035644 | 0.00035644 | 0.0 | 0.00 Modify | 0.018151 | 0.018151 | 0.018151 | 0.0 | 0.10 Other | | 0.8221 | | | 4.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5889 ave 5889 max 5889 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35854 ave 35854 max 35854 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35854 Ave neighs/atom = 309.086 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 : 1650633 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1650633 -344.35158 -344.35158 18.94904 -79.93915 36.392701 100.39357 -344.35158 0 1650700 -344.35167 -344.35167 0.89350733 1.7288626 1.1131091 -0.16144977 -344.35167 0 1650800 -344.35167 -344.35167 0.031100325 0.3510805 0.31120686 -0.56898638 -344.35167 0 1650900 -344.35167 -344.35167 -0.36523087 0.47325183 0.52100409 -2.0899485 -344.35167 0 1651000 -344.35167 -344.35167 -0.036110483 -0.00012239123 -0.02700406 -0.081204999 -344.35167 0 1651100 -344.35167 -344.35167 -0.038883315 -0.027531681 -0.032388812 -0.056729452 -344.35167 0 1651200 -344.35167 -344.35167 -0.0087775466 -0.016078833 -0.0060366875 -0.0042171193 -344.35167 0 1651300 -344.35167 -344.35167 -0.0034138697 -0.010611212 0.00094532081 -0.00057571783 -344.35167 0 1651400 -344.35167 -344.35167 -0.01608525 -0.029179498 -0.022127202 0.0030509496 -344.35167 0 1651445 -344.35167 -344.35167 -0.0009921002 0.001140325 0.00079600376 -0.0049126293 -344.35167 0 Loop time of 16.9138 on 1 procs for 812 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -344.351581721 -344.3516673 -344.3516673 Force two-norm initial, final = 0.169129 1.18156e-05 Force max component initial, final = 0.123237 6.03032e-06 Final line search alpha, max atom move = 1 6.03032e-06 Iterations, force evaluations = 812 1624 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.641 | 15.641 | 15.641 | 0.0 | 92.48 Neigh | 0.15766 | 0.15766 | 0.15766 | 0.0 | 0.93 Comm | 0.30106 | 0.30106 | 0.30106 | 0.0 | 1.78 Output | 0.00030971 | 0.00030971 | 0.00030971 | 0.0 | 0.00 Modify | 0.0016592 | 0.0016592 | 0.0016592 | 0.0 | 0.01 Other | | 0.812 | | | 4.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5889 ave 5889 max 5889 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35842 ave 35842 max 35842 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35842 Ave neighs/atom = 308.983 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 : 1651445 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1651445 -344.35688 -344.35688 -8.5774979 23.140687 -12.116155 -36.757026 -344.35688 0 1651500 -344.3569 -344.3569 1.5390949 1.3226778 -1.6750587 4.9696657 -344.3569 0 1651600 -344.3569 -344.3569 -0.64186041 -0.18537109 0.13749345 -1.8777036 -344.3569 0 1651700 -344.3569 -344.3569 -1.602742 -1.2525746 -1.5211364 -2.0345149 -344.3569 0 1651800 -344.3569 -344.3569 -0.028695733 0.044080704 0.018709737 -0.14887764 -344.3569 0 1651900 -344.3569 -344.3569 -0.024706021 -0.27064673 0.37647376 -0.17994509 -344.3569 0 1652000 -344.3569 -344.3569 -0.0333258 -0.091974359 -0.032563134 0.024560092 -344.3569 0 1652100 -344.3569 -344.3569 -0.024503272 -0.030044612 -0.0212598 -0.022205404 -344.3569 0 1652174 -344.3569 -344.3569 0.0076548703 0.0071098004 0.0075746322 0.0082801782 -344.3569 0 Loop time of 14.9993 on 1 procs for 729 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -344.356878641 -344.356897718 -344.356897718 Force two-norm initial, final = 0.0587482 1.65756e-05 Force max component initial, final = 0.0451217 1.01645e-05 Final line search alpha, max atom move = 1 1.01645e-05 Iterations, force evaluations = 729 1458 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.918 | 13.918 | 13.918 | 0.0 | 92.79 Neigh | 0.070586 | 0.070586 | 0.070586 | 0.0 | 0.47 Comm | 0.26547 | 0.26547 | 0.26547 | 0.0 | 1.77 Output | 0.00028634 | 0.00028634 | 0.00028634 | 0.0 | 0.00 Modify | 0.0015297 | 0.0015297 | 0.0015297 | 0.0 | 0.01 Other | | 0.7439 | | | 4.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5889 ave 5889 max 5889 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35822 ave 35822 max 35822 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35822 Ave neighs/atom = 308.81 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 : 1652174 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1652174 -344.38293 -344.38293 -46.159195 120.30201 -62.149362 -196.63024 -344.38293 0 1652200 -344.38313 -344.38313 2.8468648 3.3083369 2.2455467 2.986711 -344.38313 0 1652300 -344.38315 -344.38315 3.9632591 4.4698751 3.330518 4.0893841 -344.38315 0 1652400 -344.38316 -344.38316 1.3575979 2.8174755 1.9708958 -0.71557764 -344.38316 0 1652500 -344.38316 -344.38316 -0.76797507 -0.94823425 -0.48730426 -0.86838669 -344.38316 0 1652600 -344.38316 -344.38316 -0.052035917 -0.26749356 0.11882487 -0.0074390628 -344.38316 0 1652700 -344.38316 -344.38316 -0.01305958 -0.016855444 -0.056110992 0.033787695 -344.38316 0 1652800 -344.38316 -344.38316 0.031246951 0.021933221 0.035576692 0.036230942 -344.38316 0 1652900 -344.38316 -344.38316 -0.0071046702 -0.016997977 -0.025504893 0.02118886 -344.38316 0 1652976 -344.38316 -344.38316 -0.01302872 -0.021372967 -0.01291995 -0.0047932436 -344.38316 0 Loop time of 17.0118 on 1 procs for 802 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -344.382930341 -344.383155968 -344.383155968 Force two-norm initial, final = 0.300434 3.26597e-05 Force max component initial, final = 0.241374 2.62333e-05 Final line search alpha, max atom move = 1 2.62333e-05 Iterations, force evaluations = 802 1604 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.426 | 15.426 | 15.426 | 0.0 | 90.68 Neigh | 0.29384 | 0.29384 | 0.29384 | 0.0 | 1.73 Comm | 0.33081 | 0.33081 | 0.33081 | 0.0 | 1.94 Output | 0.00029826 | 0.00029826 | 0.00029826 | 0.0 | 0.00 Modify | 0.0017169 | 0.0017169 | 0.0017169 | 0.0 | 0.01 Other | | 0.9588 | | | 5.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5889 ave 5889 max 5889 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35838 ave 35838 max 35838 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35838 Ave neighs/atom = 308.948 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 : 1652976 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1652976 -344.42854 -344.42854 -76.932502 205.38157 -119.19942 -316.97966 -344.42854 0 1653000 -344.42912 -344.42912 -21.099597 52.62004 -54.728959 -61.189871 -344.42912 0 1653100 -344.42917 -344.42917 -1.4846185 -4.189936 -1.2222693 0.95834972 -344.42917 0 1653200 -344.42918 -344.42918 -0.031354843 0.25301735 -0.40876001 0.061678132 -344.42918 0 1653300 -344.42918 -344.42918 0.30515958 0.6597756 -0.11112581 0.36682894 -344.42918 0 1653400 -344.42918 -344.42918 0.068987863 -0.046663683 0.023536551 0.23009072 -344.42918 0 1653500 -344.42918 -344.42918 -0.26433519 -0.4140877 -0.3297851 -0.049132764 -344.42918 0 1653600 -344.42918 -344.42918 0.03210058 0.037785034 0.035398363 0.023118343 -344.42918 0 1653619 -344.42918 -344.42918 -0.013491763 -0.013002146 -0.013544919 -0.013928223 -344.42918 0 Loop time of 13.8477 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 = -344.42853574 -344.429176596 -344.429176596 Force two-norm initial, final = 0.499116 3.53833e-05 Force max component initial, final = 0.389091 1.70977e-05 Final line search alpha, max atom move = 1 1.70977e-05 Iterations, force evaluations = 643 1286 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.421 | 12.421 | 12.421 | 0.0 | 89.70 Neigh | 0.50408 | 0.50408 | 0.50408 | 0.0 | 3.64 Comm | 0.27369 | 0.27369 | 0.27369 | 0.0 | 1.98 Output | 0.00024009 | 0.00024009 | 0.00024009 | 0.0 | 0.00 Modify | 0.0013356 | 0.0013356 | 0.0013356 | 0.0 | 0.01 Other | | 0.6474 | | | 4.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5880 ave 5880 max 5880 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35858 ave 35858 max 35858 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35858 Ave neighs/atom = 309.121 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 : 1653619 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1653619 -344.49104 -344.49104 -100.22305 288.09886 -158.14493 -430.62307 -344.49104 0 1653700 -344.49223 -344.49223 12.334491 19.114036 7.278679 10.610759 -344.49223 0 1653800 -344.49225 -344.49225 0.63408331 -0.029684789 -1.0251638 2.9570985 -344.49225 0 1653900 -344.49225 -344.49225 -0.16203377 -0.47316318 -0.84601297 0.83307485 -344.49225 0 1654000 -344.49225 -344.49225 -0.14541699 -0.18336106 -0.25535469 0.0024647717 -344.49225 0 1654100 -344.49225 -344.49225 0.015150331 -0.085120662 0.17154522 -0.040973562 -344.49225 0 1654200 -344.49225 -344.49225 -0.1072172 -0.12314511 -0.12190627 -0.076600243 -344.49225 0 1654300 -344.49225 -344.49225 0.094339611 0.15995975 0.10396418 0.019094909 -344.49225 0 1654400 -344.49225 -344.49225 -0.001242543 0.012793134 -0.052259756 0.035738993 -344.49225 0 1654491 -344.49225 -344.49225 0.010915634 0.014376626 0.0030350353 0.015335239 -344.49225 0 Loop time of 18.3268 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 = -344.49104105 -344.492247626 -344.492247626 Force two-norm initial, final = 0.682286 2.77587e-05 Force max component initial, final = 0.52854 1.88248e-05 Final line search alpha, max atom move = 1 1.88248e-05 Iterations, force evaluations = 872 1744 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.51 | 16.51 | 16.51 | 0.0 | 90.09 Neigh | 0.41136 | 0.41136 | 0.41136 | 0.0 | 2.24 Comm | 0.40036 | 0.40036 | 0.40036 | 0.0 | 2.18 Output | 0.00034404 | 0.00034404 | 0.00034404 | 0.0 | 0.00 Modify | 0.0018101 | 0.0018101 | 0.0018101 | 0.0 | 0.01 Other | | 1.003 | | | 5.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5879 ave 5879 max 5879 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35852 ave 35852 max 35852 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35852 Ave neighs/atom = 309.069 Neighbor list builds = 60 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 : 1654491 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1654491 -344.56665 -344.56665 -127.25487 363.35684 -208.52796 -536.59349 -344.56665 0 1654500 -344.56796 -344.56796 111.16305 -158.11 248.09702 243.50213 -344.56796 0 1654600 -344.56843 -344.56843 -15.532306 -29.101445 -36.121788 18.626314 -344.56843 0 1654700 -344.56845 -344.56845 1.3979327 1.9134148 0.73825006 1.5421333 -344.56845 0 1654800 -344.56845 -344.56845 -0.37195109 -0.77771527 -0.3303025 -0.0078355048 -344.56845 0 1654900 -344.56845 -344.56845 0.069314998 -0.10293133 -0.13852544 0.44940176 -344.56845 0 1655000 -344.56845 -344.56845 0.26101752 0.23702784 0.27525953 0.27076521 -344.56845 0 1655100 -344.56845 -344.56845 0.04609816 0.0016536546 0.0019805225 0.1346603 -344.56845 0 1655200 -344.56845 -344.56845 -0.0025996226 -0.011616047 0.069074953 -0.065257774 -344.56845 0 1655240 -344.56845 -344.56845 -0.0074668039 -0.0074506024 -0.0006749346 -0.014274875 -344.56845 0 Loop time of 16.0542 on 1 procs for 749 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -344.56665088 -344.568453877 -344.568453877 Force two-norm initial, final = 0.855599 3.01154e-05 Force max component initial, final = 0.658566 1.75214e-05 Final line search alpha, max atom move = 1 1.75214e-05 Iterations, force evaluations = 749 1498 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.3 | 14.3 | 14.3 | 0.0 | 89.07 Neigh | 0.54365 | 0.54365 | 0.54365 | 0.0 | 3.39 Comm | 0.22747 | 0.22747 | 0.22747 | 0.0 | 1.42 Output | 0.036957 | 0.036957 | 0.036957 | 0.0 | 0.23 Modify | 0.042353 | 0.042353 | 0.042353 | 0.0 | 0.26 Other | | 0.9037 | | | 5.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5878 ave 5878 max 5878 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35886 ave 35886 max 35886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35886 Ave neighs/atom = 309.362 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 : 1655240 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1655240 -344.64988 -344.64988 -136.1909 411.14756 -246.1721 -573.54815 -344.64988 0 1655300 -344.65196 -344.65196 -19.34951 -17.265751 -5.5065846 -35.276195 -344.65196 0 1655400 -344.65202 -344.65202 3.5833085 0.7512383 4.8007527 5.1979344 -344.65202 0 1655500 -344.65202 -344.65202 -0.98758515 -0.9817683 -2.4316739 0.45068681 -344.65202 0 1655600 -344.65202 -344.65202 -0.45173439 -0.85045572 -1.5498138 1.0450663 -344.65202 0 1655700 -344.65202 -344.65202 0.032822153 0.045743396 0.0093317159 0.043391347 -344.65202 0 1655800 -344.65202 -344.65202 -5.2886139e-05 0.00016929897 0.00016208782 -0.00049004521 -344.65202 0 1655900 -344.65202 -344.65202 -3.6144012e-06 -1.9266116e-05 4.9850088e-07 7.9244115e-06 -344.65202 0 1655927 -344.65202 -344.65202 -2.7088266e-05 -0.00013276128 1.4894389e-05 3.6602095e-05 -344.65202 0 Loop time of 15.1278 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 = -344.649883506 -344.652018302 -344.652018302 Force two-norm initial, final = 0.938847 1.71297e-07 Force max component initial, final = 0.703818 1.62845e-07 Final line search alpha, max atom move = 1 1.62845e-07 Iterations, force evaluations = 687 1374 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.141 | 13.141 | 13.141 | 0.0 | 86.87 Neigh | 0.85608 | 0.85608 | 0.85608 | 0.0 | 5.66 Comm | 0.33346 | 0.33346 | 0.33346 | 0.0 | 2.20 Output | 0.00026608 | 0.00026608 | 0.00026608 | 0.0 | 0.00 Modify | 0.021845 | 0.021845 | 0.021845 | 0.0 | 0.14 Other | | 0.7749 | | | 5.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5878 ave 5878 max 5878 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35886 ave 35886 max 35886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35886 Ave neighs/atom = 309.362 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 : 1655927 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1655927 -344.73292 -344.73292 -136.34492 429.11509 -271.00128 -567.14858 -344.73292 0 1656000 -344.73501 -344.73501 -10.178635 -23.343498 1.0873455 -8.2797512 -344.73501 0 1656100 -344.73506 -344.73506 1.3967411 0.85518434 -0.32440063 3.6594396 -344.73506 0 1656200 -344.73506 -344.73506 1.6566072 0.64527489 1.3542019 2.9703448 -344.73506 0 1656300 -344.73506 -344.73506 -0.06545772 0.54758958 -0.26499089 -0.47897186 -344.73506 0 1656400 -344.73506 -344.73506 -0.04138895 -0.059506465 -0.083461315 0.01880093 -344.73506 0 1656452 -344.73506 -344.73506 0.01432324 0.00098534427 -0.028624183 0.070608557 -344.73506 0 Loop time of 11.4613 on 1 procs for 525 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -344.732918286 -344.735059774 -344.735059774 Force two-norm initial, final = 0.954858 9.66979e-05 Force max component initial, final = 0.695859 8.66427e-05 Final line search alpha, max atom move = 1 8.66427e-05 Iterations, force evaluations = 525 1050 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.9686 | 9.9686 | 9.9686 | 0.0 | 86.98 Neigh | 0.66509 | 0.66509 | 0.66509 | 0.0 | 5.80 Comm | 0.12127 | 0.12127 | 0.12127 | 0.0 | 1.06 Output | 0.00019598 | 0.00019598 | 0.00019598 | 0.0 | 0.00 Modify | 0.0011292 | 0.0011292 | 0.0011292 | 0.0 | 0.01 Other | | 0.705 | | | 6.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5878 ave 5878 max 5878 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35894 ave 35894 max 35894 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35894 Ave neighs/atom = 309.431 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 : 1656452 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1656452 -344.80623 -344.80623 -112.52419 437.85348 -290.76465 -484.6614 -344.80623 0 1656500 -344.80784 -344.80784 4.1002244 70.650607 -35.15899 -23.190943 -344.80784 0 1656600 -344.80791 -344.80791 -3.2704916 -6.2806822 -0.068279769 -3.4625128 -344.80791 0 1656700 -344.80792 -344.80792 0.44927913 -0.038446496 0.047994837 1.3382891 -344.80792 0 1656800 -344.80792 -344.80792 0.13084558 0.099457045 0.11810645 0.17497325 -344.80792 0 1656900 -344.80792 -344.80792 0.61180471 -0.13172269 1.3499965 0.61714033 -344.80792 0 1657000 -344.80792 -344.80792 0.090888836 0.24608837 0.054351263 -0.027773129 -344.80792 0 1657100 -344.80792 -344.80792 0.025602633 -0.042649613 0.01534385 0.10411366 -344.80792 0 1657200 -344.80792 -344.80792 0.0028874635 0.0049705399 0.00472719 -0.0010353395 -344.80792 0 1657273 -344.80792 -344.80792 -2.1125068e-06 9.8696648e-07 -4.162198e-06 -3.1622888e-06 -344.80792 0 Loop time of 17.619 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 = -344.806226576 -344.807916134 -344.807916134 Force two-norm initial, final = 0.894452 6.84409e-09 Force max component initial, final = 0.594563 5.1065e-09 Final line search alpha, max atom move = 1 5.1065e-09 Iterations, force evaluations = 821 1642 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.503 | 15.503 | 15.503 | 0.0 | 87.99 Neigh | 0.90238 | 0.90238 | 0.90238 | 0.0 | 5.12 Comm | 0.25535 | 0.25535 | 0.25535 | 0.0 | 1.45 Output | 0.00030828 | 0.00030828 | 0.00030828 | 0.0 | 0.00 Modify | 0.0017526 | 0.0017526 | 0.0017526 | 0.0 | 0.01 Other | | 0.9566 | | | 5.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5878 ave 5878 max 5878 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35882 ave 35882 max 35882 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35882 Ave neighs/atom = 309.328 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 : 1657273 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1657273 -344.85921 -344.85921 -83.305513 415.19328 -311.08758 -354.02224 -344.85921 0 1657300 -344.8601 -344.8601 -7.5563033 -5.956825 8.6424529 -25.354538 -344.8601 0 1657400 -344.86018 -344.86018 1.6087931 6.0787622 -7.5886211 6.3362381 -344.86018 0 1657500 -344.86018 -344.86018 2.0548513 3.7419611 2.2442744 0.17831849 -344.86018 0 1657600 -344.86018 -344.86018 -0.026784477 -0.15520466 -0.11764616 0.19249739 -344.86018 0 1657700 -344.86018 -344.86018 -0.01661784 0.030540451 -0.031443979 -0.048949992 -344.86018 0 1657800 -344.86018 -344.86018 -0.00017857253 -0.00042117869 4.3040349e-05 -0.00015757923 -344.86018 0 1657894 -344.86018 -344.86018 -4.9752679e-05 -0.00022515302 3.9544228e-05 3.6350754e-05 -344.86018 0 Loop time of 13.4224 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 = -344.859213456 -344.860180003 -344.860180003 Force two-norm initial, final = 0.780992 2.84321e-07 Force max component initial, final = 0.509278 2.76061e-07 Final line search alpha, max atom move = 1 2.76061e-07 Iterations, force evaluations = 621 1242 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.668 | 11.668 | 11.668 | 0.0 | 86.93 Neigh | 0.71013 | 0.71013 | 0.71013 | 0.0 | 5.29 Comm | 0.20006 | 0.20006 | 0.20006 | 0.0 | 1.49 Output | 0.00022006 | 0.00022006 | 0.00022006 | 0.0 | 0.00 Modify | 0.0012853 | 0.0012853 | 0.0012853 | 0.0 | 0.01 Other | | 0.8423 | | | 6.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5869 ave 5869 max 5869 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35878 ave 35878 max 35878 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35878 Ave neighs/atom = 309.293 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 : 1657894 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1657894 -344.88133 -344.88133 -29.20655 349.50779 -294.39019 -142.73725 -344.88133 0 1657900 -344.88154 -344.88154 -60.910669 -41.79174 -63.867315 -77.072953 -344.88154 0 1658000 -344.8816 -344.8816 0.05956971 0.03830549 -0.089760541 0.23016418 -344.8816 0 1658100 -344.8816 -344.8816 0.11385715 0.20735738 0.58256332 -0.44834927 -344.8816 0 1658200 -344.8816 -344.8816 0.081397316 0.15033133 0.10183803 -0.0079774204 -344.8816 0 1658220 -344.8816 -344.8816 -0.05237802 -0.04887264 -0.027262725 -0.080998695 -344.8816 0 Loop time of 7.01548 on 1 procs for 326 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -344.881331953 -344.881603532 -344.881603532 Force two-norm initial, final = 0.590041 0.000155238 Force max component initial, final = 0.42867 9.93484e-05 Final line search alpha, max atom move = 1 9.93484e-05 Iterations, force evaluations = 326 652 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.1393 | 6.1393 | 6.1393 | 0.0 | 87.51 Neigh | 0.34625 | 0.34625 | 0.34625 | 0.0 | 4.94 Comm | 0.14572 | 0.14572 | 0.14572 | 0.0 | 2.08 Output | 0.00016975 | 0.00016975 | 0.00016975 | 0.0 | 0.00 Modify | 0.016984 | 0.016984 | 0.016984 | 0.0 | 0.24 Other | | 0.3671 | | | 5.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5878 ave 5878 max 5878 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35870 ave 35870 max 35870 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35870 Ave neighs/atom = 309.224 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 : 1658220 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1658220 -344.86425 -344.86425 22.998376 246.30708 -285.51752 108.20556 -344.86425 0 1658300 -344.86442 -344.86442 1.8940212 3.4238221 0.36799828 1.8902433 -344.86442 0 1658400 -344.86443 -344.86443 1.264547 0.53682245 5.1196611 -1.8628426 -344.86443 0 1658500 -344.86443 -344.86443 2.9944644 3.08414 3.4999578 2.3992953 -344.86443 0 1658600 -344.86443 -344.86443 -0.027447041 0.032852719 -0.00744263 -0.10775121 -344.86443 0 1658622 -344.86443 -344.86443 -0.0081700454 -0.014278721 -0.017901726 0.0076703112 -344.86443 0 Loop time of 8.4762 on 1 procs for 402 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -344.864251716 -344.864427963 -344.864427963 Force two-norm initial, final = 0.483632 3.14778e-05 Force max component initial, final = 0.350174 2.19606e-05 Final line search alpha, max atom move = 1 2.19606e-05 Iterations, force evaluations = 402 804 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.4884 | 7.4884 | 7.4884 | 0.0 | 88.35 Neigh | 0.25657 | 0.25657 | 0.25657 | 0.0 | 3.03 Comm | 0.24294 | 0.24294 | 0.24294 | 0.0 | 2.87 Output | 0.00013924 | 0.00013924 | 0.00013924 | 0.0 | 0.00 Modify | 0.00087142 | 0.00087142 | 0.00087142 | 0.0 | 0.01 Other | | 0.4872 | | | 5.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5879 ave 5879 max 5879 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35862 ave 35862 max 35862 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35862 Ave neighs/atom = 309.155 Neighbor list builds = 28 Dangerous builds = 14 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1658622 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1658622 -344.80459 -344.80459 100.64853 146.53463 -257.46793 412.8789 -344.80459 0 1658700 -344.80568 -344.80568 12.37889 17.326316 -3.0462682 22.856621 -344.80568 0 1658800 -344.8057 -344.8057 -0.0044588552 -0.59064555 -3.2456516 3.8229206 -344.8057 0 1658900 -344.8057 -344.8057 0.010437785 0.10944737 0.10936779 -0.18750181 -344.8057 0 1659000 -344.8057 -344.8057 -0.11343909 -0.016288579 0.038915701 -0.3629444 -344.8057 0 1659100 -344.8057 -344.8057 -0.015688976 0.1186476 -0.014050409 -0.15166412 -344.8057 0 1659200 -344.8057 -344.8057 0.025688643 0.081755963 0.028881666 -0.0335717 -344.8057 0 1659300 -344.8057 -344.8057 0.087927126 0.13289497 0.093332499 0.037553907 -344.8057 0 1659392 -344.8057 -344.8057 -0.0061245311 -0.016870405 -0.034283019 0.032779831 -344.8057 0 Loop time of 16.3074 on 1 procs for 770 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -344.804586184 -344.805703042 -344.805703042 Force two-norm initial, final = 0.640679 6.18685e-05 Force max component initial, final = 0.506389 4.20587e-05 Final line search alpha, max atom move = 1 4.20587e-05 Iterations, force evaluations = 770 1540 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.781 | 14.781 | 14.781 | 0.0 | 90.64 Neigh | 0.41498 | 0.41498 | 0.41498 | 0.0 | 2.54 Comm | 0.34594 | 0.34594 | 0.34594 | 0.0 | 2.12 Output | 0.00026894 | 0.00026894 | 0.00026894 | 0.0 | 0.00 Modify | 0.02197 | 0.02197 | 0.02197 | 0.0 | 0.13 Other | | 0.7435 | | | 4.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5880 ave 5880 max 5880 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35878 ave 35878 max 35878 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35878 Ave neighs/atom = 309.293 Neighbor list builds = 64 Dangerous builds = 34 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1659392 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1659392 -344.70503 -344.70503 154.33373 3.0482808 -214.79005 674.74297 -344.70503 0 1659400 -344.70721 -344.70721 -44.684056 230.0796 -13.309135 -350.82263 -344.70721 0 1659500 -344.70792 -344.70792 2.8815573 -12.32793 8.7739873 12.198614 -344.70792 0 1659600 -344.70792 -344.70792 0.94394697 0.041795836 0.38866729 2.4013778 -344.70792 0 1659700 -344.70793 -344.70793 1.1385743 -0.29332012 -1.2055787 4.9146217 -344.70793 0 1659800 -344.70793 -344.70793 -0.22241211 0.047188235 -0.65854638 -0.055878178 -344.70793 0 1659900 -344.70793 -344.70793 0.0045725199 0.069659635 -0.10479275 0.048850675 -344.70793 0 1660000 -344.70793 -344.70793 -0.097937201 -0.08216954 -0.1178045 -0.093837566 -344.70793 0 1660100 -344.70793 -344.70793 -0.0033294693 0.033675307 -0.027288127 -0.016375588 -344.70793 0 1660200 -344.70793 -344.70793 0.003071827 0.0041849113 0.0022697947 0.0027607751 -344.70793 0 1660300 -344.70793 -344.70793 4.5598452e-05 2.7888503e-05 5.3245974e-05 5.566088e-05 -344.70793 0 1660346 -344.70793 -344.70793 -3.8995687e-06 -8.9877768e-06 2.8482201e-07 -2.9957514e-06 -344.70793 0 Loop time of 20.4629 on 1 procs for 954 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -344.705026587 -344.707926348 -344.707926348 Force two-norm initial, final = 0.903064 1.17351e-08 Force max component initial, final = 0.827645 1.10267e-08 Final line search alpha, max atom move = 1 1.10267e-08 Iterations, force evaluations = 954 1908 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.23 | 18.23 | 18.23 | 0.0 | 89.09 Neigh | 0.71984 | 0.71984 | 0.71984 | 0.0 | 3.52 Comm | 0.41374 | 0.41374 | 0.41374 | 0.0 | 2.02 Output | 0.00039029 | 0.00039029 | 0.00039029 | 0.0 | 0.00 Modify | 0.022379 | 0.022379 | 0.022379 | 0.0 | 0.11 Other | | 1.077 | | | 5.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5881 ave 5881 max 5881 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35862 ave 35862 max 35862 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35862 Ave neighs/atom = 309.155 Neighbor list builds = 104 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 : 1660346 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1660346 -344.57313 -344.57313 230.20755 -95.806738 -162.39107 948.82047 -344.57313 0 1660400 -344.57824 -344.57824 -1.4987685 0.2528426 -13.358683 8.6095352 -344.57824 0 1660500 -344.57841 -344.57841 -8.6468419 -4.8211999 -3.7082879 -17.411038 -344.57841 0 1660600 -344.57842 -344.57842 2.465436 3.0473198 4.1043301 0.24465828 -344.57842 0 1660700 -344.57842 -344.57842 -0.11721981 -0.077492008 -0.31522724 0.041059807 -344.57842 0 1660800 -344.57842 -344.57842 -0.14694129 -0.27310208 -0.12062294 -0.047098851 -344.57842 0 1660900 -344.57842 -344.57842 -2.4651133e-05 -0.009498881 -0.011465437 0.020890365 -344.57842 0 1661000 -344.57842 -344.57842 0.0013894858 0.0011832292 0.0014776099 0.0015076185 -344.57842 0 1661100 -344.57842 -344.57842 6.9268948e-07 9.5476814e-06 -1.1939218e-05 4.4696054e-06 -344.57842 0 1661200 -344.57842 -344.57842 -1.1762845e-09 -4.110007e-09 4.3387093e-09 -3.7575559e-09 -344.57842 0 1661201 -344.57842 -344.57842 -6.4879828e-09 -2.506604e-09 -2.0658463e-08 3.7011191e-09 -344.57842 0 Loop time of 18.517 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 = -344.57313303 -344.578419595 -344.578419595 Force two-norm initial, final = 1.23285 2.84693e-11 Force max component initial, final = 1.16402 2.53513e-11 Final line search alpha, max atom move = 1 2.53513e-11 Iterations, force evaluations = 855 1710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.525 | 16.525 | 16.525 | 0.0 | 89.24 Neigh | 0.71806 | 0.71806 | 0.71806 | 0.0 | 3.88 Comm | 0.3274 | 0.3274 | 0.3274 | 0.0 | 1.77 Output | 0.00037479 | 0.00037479 | 0.00037479 | 0.0 | 0.00 Modify | 0.0018551 | 0.0018551 | 0.0018551 | 0.0 | 0.01 Other | | 0.9444 | | | 5.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5890 ave 5890 max 5890 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35854 ave 35854 max 35854 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35854 Ave neighs/atom = 309.086 Neighbor list builds = 120 Dangerous builds = 68 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1661201 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1661201 -344.42024 -344.42024 257.48696 -207.87231 -120.22961 1100.5628 -344.42024 0 1661300 -344.42732 -344.42732 7.0802171 -8.0044313 34.060039 -4.8149568 -344.42732 0 1661400 -344.42735 -344.42735 0.81283244 1.7762111 -2.804366 3.4666522 -344.42735 0 1661500 -344.42735 -344.42735 -0.80933669 -0.21539061 -1.7522354 -0.46038409 -344.42735 0 1661600 -344.42735 -344.42735 -0.98315087 -1.1095777 -0.91556628 -0.92430866 -344.42735 0 1661700 -344.42735 -344.42735 -0.074220045 -0.30879116 -0.62192609 0.70805712 -344.42735 0 1661800 -344.42735 -344.42735 -0.0024599572 0.0014431927 0.03906927 -0.047892335 -344.42735 0 1661900 -344.42735 -344.42735 -5.4967757e-06 -0.00023026723 -0.00021375337 0.00042753027 -344.42735 0 1662000 -344.42735 -344.42735 7.0254977e-09 -6.5433213e-09 8.886356e-08 -6.1243746e-08 -344.42735 0 1662073 -344.42735 -344.42735 -8.7583684e-10 -3.7272272e-09 -2.4964063e-09 3.596123e-09 -344.42735 0 Loop time of 18.5766 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 = -344.420242083 -344.427354238 -344.427354238 Force two-norm initial, final = 1.43704 1.11898e-11 Force max component initial, final = 1.35051 4.57588e-12 Final line search alpha, max atom move = 1 4.57588e-12 Iterations, force evaluations = 872 1744 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.838 | 16.838 | 16.838 | 0.0 | 90.64 Neigh | 0.65819 | 0.65819 | 0.65819 | 0.0 | 3.54 Comm | 0.3672 | 0.3672 | 0.3672 | 0.0 | 1.98 Output | 0.00030446 | 0.00030446 | 0.00030446 | 0.0 | 0.00 Modify | 0.001847 | 0.001847 | 0.001847 | 0.0 | 0.01 Other | | 0.7106 | | | 3.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5890 ave 5890 max 5890 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35822 ave 35822 max 35822 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35822 Ave neighs/atom = 308.81 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 : 1662073 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1662073 -344.25723 -344.25723 288.48148 -269.16611 -82.017328 1216.6279 -344.25723 0 1662100 -344.26492 -344.26492 148.06132 159.65791 213.84932 70.676734 -344.26492 0 1662200 -344.26554 -344.26554 4.4071412 -1.1400552 10.759193 3.6022857 -344.26554 0 1662300 -344.26554 -344.26554 -0.1465225 1.3155586 0.16610343 -1.9212295 -344.26554 0 1662400 -344.26554 -344.26554 1.033223 -1.0287434 2.4070548 1.7213575 -344.26554 0 1662500 -344.26554 -344.26554 -0.13552315 -0.52102992 -0.59542873 0.70988919 -344.26554 0 1662600 -344.26554 -344.26554 0.014330007 0.029583721 -0.014327171 0.027733472 -344.26554 0 1662662 -344.26554 -344.26554 -0.00051509642 -0.0021659715 0.0016736114 -0.0010529292 -344.26554 0 Loop time of 12.7623 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 = -344.257230163 -344.265540527 -344.265540527 Force two-norm initial, final = 1.59087 4.72311e-06 Force max component initial, final = 1.49335 2.66007e-06 Final line search alpha, max atom move = 1 2.66007e-06 Iterations, force evaluations = 589 1178 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.444 | 11.444 | 11.444 | 0.0 | 89.67 Neigh | 0.50108 | 0.50108 | 0.50108 | 0.0 | 3.93 Comm | 0.27158 | 0.27158 | 0.27158 | 0.0 | 2.13 Output | 0.00023103 | 0.00023103 | 0.00023103 | 0.0 | 0.00 Modify | 0.021633 | 0.021633 | 0.021633 | 0.0 | 0.17 Other | | 0.5237 | | | 4.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5898 ave 5898 max 5898 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35810 ave 35810 max 35810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35810 Ave neighs/atom = 308.707 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 : 1662662 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1662662 -344.09432 -344.09432 284.9779 -318.4781 -62.325158 1235.737 -344.09432 0 1662700 -344.10223 -344.10223 74.774355 51.174035 151.12352 22.025508 -344.10223 0 1662800 -344.10271 -344.10271 5.2707841 4.8882212 2.9919568 7.9321742 -344.10271 0 1662900 -344.10273 -344.10273 0.8523911 0.94981007 -0.064559927 1.6719231 -344.10273 0 1663000 -344.10273 -344.10273 1.3571411 1.5596672 0.23872114 2.2730349 -344.10273 0 1663100 -344.10273 -344.10273 -0.21996674 -0.19956222 -0.27741919 -0.18291881 -344.10273 0 1663200 -344.10273 -344.10273 0.026894979 -0.065369944 0.017232975 0.12882191 -344.10273 0 1663300 -344.10273 -344.10273 -0.061997385 -0.023390163 -0.07532527 -0.087276721 -344.10273 0 1663400 -344.10273 -344.10273 -7.0810942e-07 0.0010219643 0.0014387681 -0.0024628568 -344.10273 0 1663420 -344.10273 -344.10273 2.535617e-05 0.0032114915 -0.0042385125 0.0011030895 -344.10273 0 Loop time of 16.3642 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 = -344.094319958 -344.102730145 -344.102730145 Force two-norm initial, final = 1.6267 6.76498e-06 Force max component initial, final = 1.51729 5.20565e-06 Final line search alpha, max atom move = 1 5.20565e-06 Iterations, force evaluations = 758 1516 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.604 | 14.604 | 14.604 | 0.0 | 89.25 Neigh | 0.65902 | 0.65902 | 0.65902 | 0.0 | 4.03 Comm | 0.37235 | 0.37235 | 0.37235 | 0.0 | 2.28 Output | 0.00032878 | 0.00032878 | 0.00032878 | 0.0 | 0.00 Modify | 0.0016718 | 0.0016718 | 0.0016718 | 0.0 | 0.01 Other | | 0.7263 | | | 4.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5890 ave 5890 max 5890 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35795 ave 35795 max 35795 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35795 Ave neighs/atom = 308.578 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 : 1663420 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1663420 -343.93943 -343.93943 276.8582 -340.33592 -28.683712 1199.5942 -343.93943 0 1663500 -343.94719 -343.94719 -7.8435199 -18.154628 11.520991 -16.896922 -343.94719 0 1663600 -343.94723 -343.94723 0.10063703 -2.3433719 0.86950694 1.775776 -343.94723 0 1663700 -343.94723 -343.94723 1.1553954 0.26486711 3.2177557 -0.016436706 -343.94723 0 1663800 -343.94723 -343.94723 0.16942592 0.55777507 0.27998176 -0.32947906 -343.94723 0 1663900 -343.94723 -343.94723 0.26154236 0.2612065 0.33950518 0.18391539 -343.94723 0 1664000 -343.94723 -343.94723 0.095705987 0.11551932 0.14820481 0.023393828 -343.94723 0 1664100 -343.94723 -343.94723 0.0020290608 0.001793789 0.0015458371 0.0027475563 -343.94723 0 1664200 -343.94723 -343.94723 3.0856879e-05 3.2580508e-05 3.2939183e-05 2.7050945e-05 -343.94723 0 1664275 -343.94723 -343.94723 -3.3172793e-07 -2.8108302e-07 -2.835481e-07 -4.3055266e-07 -343.94723 0 Loop time of 18.2713 on 1 procs for 855 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.939434369 -343.947230827 -343.947230827 Force two-norm initial, final = 1.58667 7.26649e-10 Force max component initial, final = 1.4734 5.28755e-10 Final line search alpha, max atom move = 1 5.28755e-10 Iterations, force evaluations = 855 1710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.304 | 16.304 | 16.304 | 0.0 | 89.23 Neigh | 0.62378 | 0.62378 | 0.62378 | 0.0 | 3.41 Comm | 0.27173 | 0.27173 | 0.27173 | 0.0 | 1.49 Output | 0.00028849 | 0.00028849 | 0.00028849 | 0.0 | 0.00 Modify | 0.0017951 | 0.0017951 | 0.0017951 | 0.0 | 0.01 Other | | 1.07 | | | 5.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5890 ave 5890 max 5890 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35811 ave 35811 max 35811 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35811 Ave neighs/atom = 308.716 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 : 1664275 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1664275 -343.79877 -343.79877 256.40993 -326.74604 -13.447877 1109.4237 -343.79877 0 1664300 -343.80477 -343.80477 16.467443 14.345371 10.378418 24.67854 -343.80477 0 1664400 -343.80531 -343.80531 0.78110589 5.5368335 -1.9396953 -1.2538206 -343.80531 0 1664500 -343.80532 -343.80532 -1.3259446 -2.4823181 -4.6829607 3.187445 -343.80532 0 1664600 -343.80532 -343.80532 2.4966053 4.4906504 1.4759403 1.5232252 -343.80532 0 1664700 -343.80532 -343.80532 0.29553514 0.28847181 0.058308474 0.53982512 -343.80532 0 1664800 -343.80532 -343.80532 0.0016207966 -0.00048627409 -0.0039388146 0.0092874785 -343.80532 0 1664900 -343.80532 -343.80532 5.8128208e-05 -4.7374874e-06 6.3634842e-05 0.00011548727 -343.80532 0 1665000 -343.80532 -343.80532 -5.5547033e-05 -5.9285958e-05 -2.2504976e-05 -8.4850163e-05 -343.80532 0 1665076 -343.80532 -343.80532 -7.9107157e-08 -2.5233148e-08 -6.3224876e-08 -1.4886345e-07 -343.80532 0 Loop time of 17.1662 on 1 procs for 801 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.798774691 -343.805318981 -343.805318981 Force two-norm initial, final = 1.47053 2.08523e-10 Force max component initial, final = 1.36312 1.82884e-10 Final line search alpha, max atom move = 1 1.82884e-10 Iterations, force evaluations = 801 1602 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.2 | 15.2 | 15.2 | 0.0 | 88.55 Neigh | 0.64325 | 0.64325 | 0.64325 | 0.0 | 3.75 Comm | 0.3504 | 0.3504 | 0.3504 | 0.0 | 2.04 Output | 0.00030971 | 0.00030971 | 0.00030971 | 0.0 | 0.00 Modify | 0.01803 | 0.01803 | 0.01803 | 0.0 | 0.11 Other | | 0.954 | | | 5.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5881 ave 5881 max 5881 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35796 ave 35796 max 35796 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35796 Ave neighs/atom = 308.586 Neighbor list builds = 94 Dangerous builds = 56 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1665076 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1665076 -343.67629 -343.67629 218.75313 -308.8308 -12.037553 977.12774 -343.67629 0 1665100 -343.6807 -343.6807 69.379271 11.596283 120.75524 75.786285 -343.6807 0 1665200 -343.68126 -343.68126 -5.1652853 -11.559381 -4.2184155 0.2819411 -343.68126 0 1665300 -343.68127 -343.68127 3.6421133 2.3702061 5.0065667 3.5495672 -343.68127 0 1665400 -343.68127 -343.68127 -0.061682266 -0.71254196 -1.5676312 2.0951264 -343.68127 0 1665500 -343.68127 -343.68127 1.6025363 2.6530277 1.6641357 0.49044548 -343.68127 0 1665600 -343.68127 -343.68127 -0.18960793 -0.0033131877 -0.25716534 -0.30834525 -343.68127 0 1665700 -343.68127 -343.68127 -0.10598269 -0.021647526 -0.22961455 -0.066685999 -343.68127 0 1665800 -343.68127 -343.68127 0.0064859676 0.0076457546 0.0093092332 0.0025029149 -343.68127 0 1665900 -343.68127 -343.68127 0.0029843039 0.0034675438 0.0031404417 0.0023449263 -343.68127 0 1665930 -343.68127 -343.68127 0.0004853427 0.00055739973 -0.00012255974 0.0010211881 -343.68127 0 Loop time of 18.3862 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 = -343.676290286 -343.68127111 -343.68127111 Force two-norm initial, final = 1.30205 1.4673e-06 Force max component initial, final = 1.20095 1.25499e-06 Final line search alpha, max atom move = 1 1.25499e-06 Iterations, force evaluations = 854 1708 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.339 | 16.339 | 16.339 | 0.0 | 88.86 Neigh | 0.78385 | 0.78385 | 0.78385 | 0.0 | 4.26 Comm | 0.41217 | 0.41217 | 0.41217 | 0.0 | 2.24 Output | 0.00036383 | 0.00036383 | 0.00036383 | 0.0 | 0.00 Modify | 0.0018079 | 0.0018079 | 0.0018079 | 0.0 | 0.01 Other | | 0.8494 | | | 4.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5896 ave 5896 max 5896 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35799 ave 35799 max 35799 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35799 Ave neighs/atom = 308.612 Neighbor list builds = 114 Dangerous builds = 67 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1665930 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1665930 -343.57462 -343.57462 185.7092 -254.48534 1.8625664 809.75038 -343.57462 0 1666000 -343.578 -343.578 9.3601844 -4.9506337 9.1796291 23.851558 -343.578 0 1666100 -343.57807 -343.57807 -5.2237526 -1.5591899 -3.1895271 -10.922541 -343.57807 0 1666200 -343.57807 -343.57807 -0.672905 -0.57379596 -0.7324346 -0.71248443 -343.57807 0 1666300 -343.57807 -343.57807 0.084395309 0.043738161 0.054317591 0.15513018 -343.57807 0 1666400 -343.57807 -343.57807 0.0038266275 0.038369926 0.062648662 -0.089538706 -343.57807 0 1666500 -343.57807 -343.57807 -0.045357225 -0.065167249 -0.088522044 0.017617617 -343.57807 0 1666600 -343.57807 -343.57807 0.055343341 0.050172974 0.078693321 0.037163726 -343.57807 0 1666700 -343.57807 -343.57807 0.0027760305 0.0030755985 0.0017595697 0.0034929232 -343.57807 0 1666800 -343.57807 -343.57807 0.00047892483 0.00035029503 0.00059557732 0.00049090213 -343.57807 0 1666900 -343.57807 -343.57807 6.4827689e-07 -6.556748e-07 2.3082831e-06 2.922224e-07 -343.57807 0 1666987 -343.57807 -343.57807 -1.5052007e-08 -1.2471207e-08 -1.6833692e-08 -1.5851122e-08 -343.57807 0 Loop time of 22.3781 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 = -343.574621146 -343.578073839 -343.578073839 Force two-norm initial, final = 1.07896 3.59544e-11 Force max component initial, final = 0.995512 2.06991e-11 Final line search alpha, max atom move = 1 2.06991e-11 Iterations, force evaluations = 1057 2114 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.242 | 20.242 | 20.242 | 0.0 | 90.45 Neigh | 0.49346 | 0.49346 | 0.49346 | 0.0 | 2.21 Comm | 0.47098 | 0.47098 | 0.47098 | 0.0 | 2.10 Output | 0.020685 | 0.020685 | 0.020685 | 0.0 | 0.09 Modify | 0.063434 | 0.063434 | 0.063434 | 0.0 | 0.28 Other | | 1.088 | | | 4.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5878 ave 5878 max 5878 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35754 ave 35754 max 35754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35754 Ave neighs/atom = 308.224 Neighbor list builds = 84 Dangerous builds = 50 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1666987 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1666987 -343.49555 -343.49555 150.83347 -196.84583 4.8365272 644.50972 -343.49555 0 1667000 -343.49732 -343.49732 28.1875 -134.27142 39.012996 179.82092 -343.49732 0 1667100 -343.49768 -343.49768 -8.601448 17.208946 -24.370082 -18.643208 -343.49768 0 1667200 -343.49768 -343.49768 1.60777 1.1219733 2.1252201 1.5761167 -343.49768 0 1667300 -343.49768 -343.49768 -0.8085898 -1.1369382 -2.5977356 1.3089044 -343.49768 0 1667400 -343.49768 -343.49768 0.43323724 0.59785052 0.60800753 0.093853663 -343.49768 0 1667500 -343.49768 -343.49768 -0.07090766 -0.12451033 0.051894086 -0.14010673 -343.49768 0 1667600 -343.49768 -343.49768 0.012257175 0.035029189 -0.002714343 0.0044566798 -343.49768 0 1667700 -343.49768 -343.49768 -2.8937921e-05 0.0014260568 0.0012044983 -0.0027173689 -343.49768 0 1667789 -343.49768 -343.49768 1.8637792e-06 1.836397e-06 1.8613429e-06 1.8935976e-06 -343.49768 0 Loop time of 17.1754 on 1 procs for 802 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.495547092 -343.49768358 -343.49768358 Force two-norm initial, final = 0.855835 4.1595e-09 Force max component initial, final = 0.792555 2.32846e-09 Final line search alpha, max atom move = 1 2.32846e-09 Iterations, force evaluations = 802 1604 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.53 | 15.53 | 15.53 | 0.0 | 90.42 Neigh | 0.52896 | 0.52896 | 0.52896 | 0.0 | 3.08 Comm | 0.23592 | 0.23592 | 0.23592 | 0.0 | 1.37 Output | 0.00032377 | 0.00032377 | 0.00032377 | 0.0 | 0.00 Modify | 0.022099 | 0.022099 | 0.022099 | 0.0 | 0.13 Other | | 0.8577 | | | 4.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5886 ave 5886 max 5886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35754 ave 35754 max 35754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35754 Ave neighs/atom = 308.224 Neighbor list builds = 88 Dangerous builds = 54 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1667789 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1667789 -343.44028 -343.44028 100.47732 -144.39989 0.64624998 445.18559 -343.44028 0 1667800 -343.44111 -343.44111 6.8127538 10.875107 6.6468512 2.9163029 -343.44111 0 1667900 -343.44131 -343.44131 4.5364284 3.7221596 4.4312094 5.4559162 -343.44131 0 1668000 -343.44132 -343.44132 -0.19331198 -0.63570948 -1.1491109 1.2048844 -343.44132 0 1668100 -343.44132 -343.44132 -0.20130103 -0.087781015 0.036238865 -0.55236095 -343.44132 0 1668200 -343.44132 -343.44132 0.068071151 0.023956558 0.30527372 -0.12501683 -343.44132 0 1668300 -343.44132 -343.44132 0.058601376 0.051005354 0.013990909 0.11080787 -343.44132 0 1668400 -343.44132 -343.44132 0.0064323052 -0.0088114286 -0.038640429 0.066748773 -343.44132 0 1668500 -343.44132 -343.44132 -0.01573235 -0.065662408 -0.067562027 0.086027386 -343.44132 0 1668600 -343.44132 -343.44132 -0.0047294698 -0.00889393 -0.0021589925 -0.0031354869 -343.44132 0 1668697 -343.44132 -343.44132 -5.4814318e-05 -0.00021283601 0.00058573183 -0.00053733877 -343.44132 0 Loop time of 19.1634 on 1 procs for 908 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.440280055 -343.441319884 -343.441319884 Force two-norm initial, final = 0.594629 1.03438e-06 Force max component initial, final = 0.547554 7.20494e-07 Final line search alpha, max atom move = 1 7.20494e-07 Iterations, force evaluations = 908 1816 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.329 | 17.329 | 17.329 | 0.0 | 90.43 Neigh | 0.47908 | 0.47908 | 0.47908 | 0.0 | 2.50 Comm | 0.36677 | 0.36677 | 0.36677 | 0.0 | 1.91 Output | 0.00030518 | 0.00030518 | 0.00030518 | 0.0 | 0.00 Modify | 0.0018969 | 0.0018969 | 0.0018969 | 0.0 | 0.01 Other | | 0.9863 | | | 5.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5886 ave 5886 max 5886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35762 ave 35762 max 35762 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35762 Ave neighs/atom = 308.293 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 : 1668697 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1668697 -343.40945 -343.40945 50.742517 -84.059948 -5.7029955 241.9905 -343.40945 0 1668700 -343.40953 -343.40953 -3.111154 8.2675947 -234.9818 217.38074 -343.40953 0 1668800 -343.40978 -343.40978 -0.42396381 -0.63633214 -0.86345675 0.22789746 -343.40978 0 1668900 -343.40978 -343.40978 -0.83359919 -0.81553556 -1.5007216 -0.18454038 -343.40978 0 1669000 -343.40978 -343.40978 -0.1611265 -1.0274681 -1.1567629 1.7008516 -343.40978 0 1669100 -343.40978 -343.40978 0.68576937 -0.37102597 0.83165001 1.5966841 -343.40978 0 1669200 -343.40978 -343.40978 0.12819377 0.063772886 0.14470097 0.17610746 -343.40978 0 1669300 -343.40978 -343.40978 -0.017621406 0.029328075 -0.040239022 -0.041953269 -343.40978 0 1669361 -343.40978 -343.40978 0.0012479291 0.055950935 -0.0038375714 -0.048369576 -343.40978 0 Loop time of 13.9588 on 1 procs for 664 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.409448902 -343.409783503 -343.409783503 Force two-norm initial, final = 0.326167 9.71345e-05 Force max component initial, final = 0.297676 6.88338e-05 Final line search alpha, max atom move = 1 6.88338e-05 Iterations, force evaluations = 664 1328 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.629 | 12.629 | 12.629 | 0.0 | 90.47 Neigh | 0.3778 | 0.3778 | 0.3778 | 0.0 | 2.71 Comm | 0.21114 | 0.21114 | 0.21114 | 0.0 | 1.51 Output | 0.00026274 | 0.00026274 | 0.00026274 | 0.0 | 0.00 Modify | 0.0013967 | 0.0013967 | 0.0013967 | 0.0 | 0.01 Other | | 0.7395 | | | 5.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5886 ave 5886 max 5886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35762 ave 35762 max 35762 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35762 Ave neighs/atom = 308.293 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 : 1669361 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1669361 -343.4035 -343.4035 4.6387892 -24.647496 -7.6446969 46.208561 -343.4035 0 1669400 -343.40353 -343.40353 -2.3711586 -0.19390794 -6.3657986 -0.55376916 -343.40353 0 1669500 -343.40353 -343.40353 4.0274084 3.2435107 3.8708937 4.9678207 -343.40353 0 1669600 -343.40353 -343.40353 0.14634281 -0.0030872941 0.075870429 0.36624529 -343.40353 0 1669700 -343.40353 -343.40353 0.49527154 0.6290228 0.82621458 0.030577245 -343.40353 0 1669800 -343.40353 -343.40353 0.013663504 -0.15059424 0.13997255 0.051612194 -343.40353 0 1669900 -343.40353 -343.40353 -0.0028616629 0.0019391451 -0.026483551 0.015959417 -343.40353 0 1669913 -343.40353 -343.40353 -0.0091387802 -0.023244803 -0.0074167458 0.003245208 -343.40353 0 Loop time of 11.3819 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 = -343.403498949 -343.403528046 -343.403528046 Force two-norm initial, final = 0.0696961 3.15793e-05 Force max component initial, final = 0.0568462 2.85965e-05 Final line search alpha, max atom move = 1 2.85965e-05 Iterations, force evaluations = 552 1104 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.65 | 10.65 | 10.65 | 0.0 | 93.57 Neigh | 0.070829 | 0.070829 | 0.070829 | 0.0 | 0.62 Comm | 0.055005 | 0.055005 | 0.055005 | 0.0 | 0.48 Output | 0.00023389 | 0.00023389 | 0.00023389 | 0.0 | 0.00 Modify | 0.0011342 | 0.0011342 | 0.0011342 | 0.0 | 0.01 Other | | 0.6044 | | | 5.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5877 ave 5877 max 5877 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35770 ave 35770 max 35770 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35770 Ave neighs/atom = 308.362 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 : 1669913 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1669913 -343.42225 -343.42225 -36.077023 50.141836 -1.6022076 -156.7707 -343.42225 0 1670000 -343.42238 -343.42238 3.0083485 -3.0491039 6.7250275 5.349122 -343.42238 0 1670100 -343.42239 -343.42239 0.40819975 0.84924928 0.4258873 -0.050537343 -343.42239 0 1670200 -343.42239 -343.42239 -0.22352216 -0.29026322 -0.28618186 -0.09412142 -343.42239 0 1670300 -343.42239 -343.42239 0.079797186 0.14928877 0.2887819 -0.19867911 -343.42239 0 1670400 -343.42239 -343.42239 0.00077410463 0.0011246581 0.0037386465 -0.0025409907 -343.42239 0 1670450 -343.42239 -343.42239 0.00049679517 0.00043302071 -0.00026729273 0.0013246575 -343.42239 0 Loop time of 11.2861 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 = -343.422253775 -343.422385661 -343.422385661 Force two-norm initial, final = 0.208921 1.75938e-06 Force max component initial, final = 0.192862 1.62964e-06 Final line search alpha, max atom move = 1 1.62964e-06 Iterations, force evaluations = 537 1074 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.256 | 10.256 | 10.256 | 0.0 | 90.87 Neigh | 0.28855 | 0.28855 | 0.28855 | 0.0 | 2.56 Comm | 0.15456 | 0.15456 | 0.15456 | 0.0 | 1.37 Output | 0.00020576 | 0.00020576 | 0.00020576 | 0.0 | 0.00 Modify | 0.0011637 | 0.0011637 | 0.0011637 | 0.0 | 0.01 Other | | 0.5861 | | | 5.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5877 ave 5877 max 5877 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35750 ave 35750 max 35750 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35750 Ave neighs/atom = 308.19 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 : 1670450 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1670450 -343.46541 -343.46541 -79.534536 104.91573 -4.081951 -339.43738 -343.46541 0 1670500 -343.46601 -343.46601 -8.8005515 -9.2628394 -3.3277628 -13.811052 -343.46601 0 1670600 -343.46603 -343.46603 -3.237055 -1.8926484 -5.0518329 -2.7666837 -343.46603 0 1670700 -343.46603 -343.46603 1.2828741 1.0929158 -1.0613634 3.8170697 -343.46603 0 1670800 -343.46603 -343.46603 -0.36122701 -0.1503351 0.10935496 -1.0427009 -343.46603 0 1670900 -343.46603 -343.46603 0.38635281 0.69244311 0.4950479 -0.028432585 -343.46603 0 1671000 -343.46604 -343.46604 0.0067384255 -0.048066236 -0.061891187 0.1301727 -343.46604 0 1671100 -343.46604 -343.46604 0.00047878418 0.0018580996 -0.0010977586 0.00067601149 -343.46604 0 1671191 -343.46604 -343.46604 2.291632e-05 2.2864581e-05 2.3715493e-05 2.2168885e-05 -343.46604 0 Loop time of 15.7433 on 1 procs for 741 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.465409169 -343.466035013 -343.466035013 Force two-norm initial, final = 0.451407 4.9658e-08 Force max component initial, final = 0.417562 2.91714e-08 Final line search alpha, max atom move = 1 2.91714e-08 Iterations, force evaluations = 741 1482 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.047 | 14.047 | 14.047 | 0.0 | 89.22 Neigh | 0.54815 | 0.54815 | 0.54815 | 0.0 | 3.48 Comm | 0.32822 | 0.32822 | 0.32822 | 0.0 | 2.08 Output | 0.0002563 | 0.0002563 | 0.0002563 | 0.0 | 0.00 Modify | 0.0015666 | 0.0015666 | 0.0015666 | 0.0 | 0.01 Other | | 0.8183 | | | 5.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5869 ave 5869 max 5869 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35738 ave 35738 max 35738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35738 Ave neighs/atom = 308.086 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 : 1671191 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1671191 -343.53251 -343.53251 -121.17403 162.49047 -4.2172348 -521.79532 -343.53251 0 1671200 -343.53359 -343.53359 -162.17077 69.100865 -206.58715 -349.02602 -343.53359 0 1671300 -343.53398 -343.53398 -13.37953 -10.320402 -13.112199 -16.70599 -343.53398 0 1671400 -343.53399 -343.53399 -3.2043844 -2.0909969 -3.0304999 -4.4916564 -343.53399 0 1671500 -343.53399 -343.53399 -1.684832 -1.7903902 -1.5911099 -1.672996 -343.53399 0 1671600 -343.53399 -343.53399 -0.10449566 -0.2048312 -0.48133958 0.37268379 -343.53399 0 1671700 -343.53399 -343.53399 0.10064477 -0.13162537 0.026573417 0.40698626 -343.53399 0 1671800 -343.53399 -343.53399 -0.17104931 -0.2293836 -0.14482273 -0.13894161 -343.53399 0 1671900 -343.53399 -343.53399 -0.03249765 -0.06109822 -0.14744806 0.11105333 -343.53399 0 1672000 -343.53399 -343.53399 -0.027663515 -0.036456497 -0.010096488 -0.036437561 -343.53399 0 1672100 -343.53399 -343.53399 -0.00019147624 0.0049636055 -0.0021607685 -0.0033772658 -343.53399 0 1672200 -343.53399 -343.53399 0.0025750012 0.0025578421 0.0016771724 0.0034899893 -343.53399 0 1672300 -343.53399 -343.53399 -1.0615295e-06 3.0194565e-06 -5.6285175e-06 -5.7552753e-07 -343.53399 0 1672392 -343.53399 -343.53399 1.9206606e-09 2.7225273e-09 -1.6392612e-09 4.6787158e-09 -343.53399 0 Loop time of 25.5354 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 = -343.532507671 -343.533990355 -343.533990355 Force two-norm initial, final = 0.694136 1.39025e-11 Force max component initial, final = 0.641821 5.75514e-12 Final line search alpha, max atom move = 1 5.75514e-12 Iterations, force evaluations = 1201 2402 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.008 | 23.008 | 23.008 | 0.0 | 90.10 Neigh | 0.76178 | 0.76178 | 0.76178 | 0.0 | 2.98 Comm | 0.58382 | 0.58382 | 0.58382 | 0.0 | 2.29 Output | 0.020756 | 0.020756 | 0.020756 | 0.0 | 0.08 Modify | 0.002496 | 0.002496 | 0.002496 | 0.0 | 0.01 Other | | 1.158 | | | 4.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5871 ave 5871 max 5871 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35739 ave 35739 max 35739 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35739 Ave neighs/atom = 308.095 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 : 1672392 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1672392 -343.6227 -343.6227 -153.73071 226.70336 -1.1570101 -686.73846 -343.6227 0 1672400 -343.6245 -343.6245 -8.9366708 -9.5031446 29.924825 -47.231693 -343.6245 0 1672500 -343.62531 -343.62531 1.831108 2.6646072 5.7721382 -2.9434214 -343.62531 0 1672600 -343.62532 -343.62532 -0.36194433 -2.4975242 -3.8283615 5.2400527 -343.62532 0 1672700 -343.62532 -343.62532 0.27510377 0.603019 0.54310037 -0.32080807 -343.62532 0 1672800 -343.62532 -343.62532 0.034167245 0.0049597687 0.2177327 -0.12019073 -343.62532 0 1672900 -343.62532 -343.62532 -0.014244762 0.011032744 0.032553124 -0.086320155 -343.62532 0 1673000 -343.62532 -343.62532 0.094238048 0.17443372 0.19473621 -0.086455784 -343.62532 0 1673100 -343.62532 -343.62532 -0.0098795634 -0.0065076788 0.0019566692 -0.025087681 -343.62532 0 1673109 -343.62532 -343.62532 0.0021473351 -0.010135211 -0.0088998077 0.025477024 -343.62532 0 Loop time of 15.5616 on 1 procs for 717 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.62270445 -343.625324958 -343.625324958 Force two-norm initial, final = 0.918486 5.27874e-05 Force max component initial, final = 0.844564 3.1334e-05 Final line search alpha, max atom move = 1 3.1334e-05 Iterations, force evaluations = 717 1434 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.667 | 13.667 | 13.667 | 0.0 | 87.82 Neigh | 0.71094 | 0.71094 | 0.71094 | 0.0 | 4.57 Comm | 0.46077 | 0.46077 | 0.46077 | 0.0 | 2.96 Output | 0.00028896 | 0.00028896 | 0.00028896 | 0.0 | 0.00 Modify | 0.0014713 | 0.0014713 | 0.0014713 | 0.0 | 0.01 Other | | 0.7216 | | | 4.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5872 ave 5872 max 5872 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35748 ave 35748 max 35748 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35748 Ave neighs/atom = 308.172 Neighbor list builds = 120 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 : 1673109 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1673109 -343.73469 -343.73469 -185.1183 270.21545 3.5680159 -829.13837 -343.73469 0 1673200 -343.7386 -343.7386 -9.257292 7.1644397 15.394783 -50.331099 -343.7386 0 1673300 -343.73865 -343.73865 -1.9118018 -2.3457487 -2.2123325 -1.1773243 -343.73865 0 1673400 -343.73865 -343.73865 0.79266511 0.93571894 1.0559535 0.38632289 -343.73865 0 1673500 -343.73865 -343.73865 -0.034061582 1.1649785 -0.51506825 -0.75209495 -343.73865 0 1673600 -343.73865 -343.73865 -0.1540652 -0.16252293 -0.1756085 -0.12406417 -343.73865 0 1673700 -343.73865 -343.73865 0.28658422 0.30622273 0.37561111 0.17791882 -343.73865 0 1673800 -343.73865 -343.73865 -0.071160695 -0.09141711 -0.16285962 0.040794642 -343.73865 0 1673900 -343.73865 -343.73865 -0.095668591 -0.12201537 -0.15520697 -0.0097834369 -343.73865 0 1674000 -343.73865 -343.73865 -0.0063481221 -0.0072263411 -0.012411328 0.0005933025 -343.73865 0 1674100 -343.73865 -343.73865 -0.0066050905 0.013344667 0.012403 -0.045562939 -343.73865 0 1674200 -343.73865 -343.73865 -0.003472271 -0.0024093351 -0.0036965742 -0.0043109037 -343.73865 0 1674300 -343.73865 -343.73865 -4.688104e-06 6.7859998e-06 -1.5035234e-05 -5.8150778e-06 -343.73865 0 1674400 -343.73865 -343.73865 -1.8565129e-08 -3.2321505e-08 -1.8282607e-08 -5.0912746e-09 -343.73865 0 1674481 -343.73865 -343.73865 2.7015932e-10 5.4368843e-08 -8.6931847e-10 -5.2689047e-08 -343.73865 0 Loop time of 29.0693 on 1 procs for 1372 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.734692449 -343.738653003 -343.738653003 Force two-norm initial, final = 1.10847 9.56652e-11 Force max component initial, final = 1.01947 6.68225e-11 Final line search alpha, max atom move = 1 6.68225e-11 Iterations, force evaluations = 1372 2744 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.382 | 26.382 | 26.382 | 0.0 | 90.76 Neigh | 0.76289 | 0.76289 | 0.76289 | 0.0 | 2.62 Comm | 0.65948 | 0.65948 | 0.65948 | 0.0 | 2.27 Output | 0.00056863 | 0.00056863 | 0.00056863 | 0.0 | 0.00 Modify | 0.0028591 | 0.0028591 | 0.0028591 | 0.0 | 0.01 Other | | 1.261 | | | 4.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5881 ave 5881 max 5881 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35799 ave 35799 max 35799 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35799 Ave neighs/atom = 308.612 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 : 1674481 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1674481 -343.86637 -343.86637 -218.28604 300.73326 10.173361 -965.76473 -343.86637 0 1674500 -343.87093 -343.87093 28.31548 -15.502502 13.664711 86.78423 -343.87093 0 1674600 -343.87174 -343.87174 -6.4229131 -27.312247 4.7180129 3.3254952 -343.87174 0 1674700 -343.87177 -343.87177 -1.4650465 6.4499137 -2.705792 -8.1392613 -343.87177 0 1674800 -343.87177 -343.87177 1.0813148 1.2342542 2.0571679 -0.047477657 -343.87177 0 1674900 -343.87177 -343.87177 0.074218847 0.031983892 0.062697804 0.12797484 -343.87177 0 1675000 -343.87177 -343.87177 0.011776037 -0.045518234 -0.0028647877 0.083711132 -343.87177 0 1675100 -343.87177 -343.87177 0.026496013 0.0348771 0.041017763 0.0035931776 -343.87177 0 1675200 -343.87177 -343.87177 1.9303001e-05 0.0013473543 -0.00083471617 -0.00045472909 -343.87177 0 1675210 -343.87177 -343.87177 -0.00027768222 0.00038991806 -0.0032034091 0.0019804444 -343.87177 0 Loop time of 15.9974 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 = -343.866372047 -343.871774888 -343.871774888 Force two-norm initial, final = 1.28551 5.82285e-06 Force max component initial, final = 1.18715 3.93689e-06 Final line search alpha, max atom move = 1 3.93689e-06 Iterations, force evaluations = 729 1458 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.213 | 14.213 | 14.213 | 0.0 | 88.84 Neigh | 0.86048 | 0.86048 | 0.86048 | 0.0 | 5.38 Comm | 0.19433 | 0.19433 | 0.19433 | 0.0 | 1.21 Output | 0.00032997 | 0.00032997 | 0.00032997 | 0.0 | 0.00 Modify | 0.0015697 | 0.0015697 | 0.0015697 | 0.0 | 0.01 Other | | 0.728 | | | 4.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5881 ave 5881 max 5881 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35822 ave 35822 max 35822 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35822 Ave neighs/atom = 308.81 Neighbor list builds = 135 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 : 1675210 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1675210 -344.01416 -344.01416 -248.27379 302.75962 17.195556 -1064.7765 -344.01416 0 1675300 -344.02082 -344.02082 9.787107 -9.2797867 19.17213 19.468977 -344.02082 0 1675400 -344.02088 -344.02088 -0.41093941 -2.6563408 -1.5891927 3.0127153 -344.02088 0 1675500 -344.02088 -344.02088 0.64647196 1.2812959 0.61640315 0.041716797 -344.02088 0 1675600 -344.02088 -344.02088 -0.019250084 -0.54590537 -0.27075003 0.75890515 -344.02088 0 1675700 -344.02088 -344.02088 -0.024847507 0.026324805 -0.059536978 -0.041330348 -344.02088 0 1675800 -344.02088 -344.02088 0.034242424 0.019809487 0.043093193 0.039824591 -344.02088 0 1675900 -344.02088 -344.02088 -0.0074298962 -0.026379698 0.018439368 -0.014349359 -344.02088 0 1676000 -344.02088 -344.02088 -1.7558713e-06 2.7020415e-06 -8.4169271e-06 4.4727166e-07 -344.02088 0 1676100 -344.02088 -344.02088 -1.3506278e-08 1.0565061e-08 4.2448875e-08 -9.353277e-08 -344.02088 0 1676200 -344.02088 -344.02088 -2.1665261e-08 -4.8599e-08 1.3640832e-08 -3.0037616e-08 -344.02088 0 Loop time of 21.1477 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 = -344.01415597 -344.020880444 -344.020880444 Force two-norm initial, final = 1.40802 7.31611e-11 Force max component initial, final = 1.30848 5.96906e-11 Final line search alpha, max atom move = 1 5.96906e-11 Iterations, force evaluations = 990 1980 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.87 | 18.87 | 18.87 | 0.0 | 89.23 Neigh | 0.71743 | 0.71743 | 0.71743 | 0.0 | 3.39 Comm | 0.5219 | 0.5219 | 0.5219 | 0.0 | 2.47 Output | 0.0003798 | 0.0003798 | 0.0003798 | 0.0 | 0.00 Modify | 0.018448 | 0.018448 | 0.018448 | 0.0 | 0.09 Other | | 1.019 | | | 4.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5881 ave 5881 max 5881 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35822 ave 35822 max 35822 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35822 Ave neighs/atom = 308.81 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 : 1676200 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1676200 -344.17317 -344.17317 -250.17471 310.69223 48.590003 -1109.8064 -344.17317 0 1676300 -344.1806 -344.1806 -44.912733 -46.644023 -33.235163 -54.859012 -344.1806 0 1676400 -344.18073 -344.18073 -0.39044943 2.3717142 1.1612432 -4.7043057 -344.18073 0 1676500 -344.18073 -344.18073 3.129888 1.1041954 0.37302556 7.9124431 -344.18073 0 1676600 -344.18073 -344.18073 -0.71187432 -2.5542258 -0.57128307 0.98988594 -344.18073 0 1676700 -344.18073 -344.18073 0.11379318 -0.21861224 -0.11665149 0.67664328 -344.18073 0 1676800 -344.18073 -344.18073 0.003443973 -0.0011205452 -0.0007698955 0.01222236 -344.18073 0 1676900 -344.18073 -344.18073 -0.00058201009 -0.0096842564 0.0190297 -0.011091474 -344.18073 0 1677000 -344.18073 -344.18073 5.6728357e-06 4.9672897e-06 4.8382646e-06 7.2129529e-06 -344.18073 0 1677095 -344.18073 -344.18073 -4.600494e-10 5.8241877e-09 -2.6316724e-09 -4.5726636e-09 -344.18073 0 Loop time of 20.1299 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 = -344.173173522 -344.180732794 -344.180732794 Force two-norm initial, final = 1.46821 2.75724e-11 Force max component initial, final = 1.36337 7.15091e-12 Final line search alpha, max atom move = 1 7.15091e-12 Iterations, force evaluations = 895 1790 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.143 | 17.143 | 17.143 | 0.0 | 85.16 Neigh | 1.5917 | 1.5917 | 1.5917 | 0.0 | 7.91 Comm | 0.29455 | 0.29455 | 0.29455 | 0.0 | 1.46 Output | 0.00029516 | 0.00029516 | 0.00029516 | 0.0 | 0.00 Modify | 0.022257 | 0.022257 | 0.022257 | 0.0 | 0.11 Other | | 1.078 | | | 5.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5881 ave 5881 max 5881 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35834 ave 35834 max 35834 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35834 Ave neighs/atom = 308.914 Neighbor list builds = 242 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 : 1677095 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1677095 -344.33621 -344.33621 -263.47814 273.53651 65.296059 -1129.267 -344.33621 0 1677100 -344.34139 -344.34139 -46.60313 103.30031 -113.91501 -129.19469 -344.34139 0 1677200 -344.34395 -344.34395 -14.963291 -41.679243 -25.080382 21.869752 -344.34395 0 1677300 -344.3441 -344.3441 -9.9735058 -14.415925 2.8747902 -18.379383 -344.3441 0 1677400 -344.34411 -344.34411 0.33603652 1.6226991 -0.24041362 -0.37417596 -344.34411 0 1677500 -344.34411 -344.34411 0.24034178 -0.048099555 0.13004438 0.63908051 -344.34411 0 1677600 -344.34411 -344.34411 -0.12226552 -0.24853148 0.44473054 -0.56299562 -344.34411 0 1677700 -344.34411 -344.34411 0.022745339 0.022045182 0.014238475 0.031952359 -344.34411 0 1677800 -344.34411 -344.34411 -1.778544e-09 1.0532949e-06 -1.1886062e-06 1.2997564e-07 -344.34411 0 1677872 -344.34411 -344.34411 -1.0886037e-08 -5.6846693e-07 -6.1788507e-07 1.1536939e-06 -344.34411 0 Loop time of 17.0832 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 = energy tolerance Energy initial, next-to-last, final = -344.336206205 -344.344113061 -344.344113061 Force two-norm initial, final = 1.48168 1.75592e-09 Force max component initial, final = 1.38682 1.41706e-09 Final line search alpha, max atom move = 1 1.41706e-09 Iterations, force evaluations = 777 1554 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.982 | 14.982 | 14.982 | 0.0 | 87.70 Neigh | 0.89787 | 0.89787 | 0.89787 | 0.0 | 5.26 Comm | 0.36955 | 0.36955 | 0.36955 | 0.0 | 2.16 Output | 0.00030279 | 0.00030279 | 0.00030279 | 0.0 | 0.00 Modify | 0.0016716 | 0.0016716 | 0.0016716 | 0.0 | 0.01 Other | | 0.832 | | | 4.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5881 ave 5881 max 5881 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35838 ave 35838 max 35838 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35838 Ave neighs/atom = 308.948 Neighbor list builds = 150 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 : 1677872 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1677872 -344.4945 -344.4945 -254.03688 221.05221 91.337728 -1074.5006 -344.4945 0 1677900 -344.50072 -344.50072 -25.301328 -64.218312 27.402879 -39.08855 -344.50072 0 1678000 -344.50181 -344.50181 -5.2776932 -11.135495 -6.5613539 1.8637691 -344.50181 0 1678100 -344.50184 -344.50184 1.0320725 -1.6448148 1.4256812 3.3153511 -344.50184 0 1678200 -344.50184 -344.50184 1.8589743 0.7375583 1.6056713 3.2336933 -344.50184 0 1678300 -344.50184 -344.50184 0.43666248 0.86834591 1.0319404 -0.5902989 -344.50184 0 1678400 -344.50184 -344.50184 -0.29275475 -0.34714035 -0.4790688 -0.052055094 -344.50184 0 1678500 -344.50184 -344.50184 0.053201159 0.098329756 0.11555133 -0.054277607 -344.50184 0 1678600 -344.50184 -344.50184 2.6551632e-05 -0.0065000349 0.011654303 -0.0050746131 -344.50184 0 1678700 -344.50184 -344.50184 -1.3406917e-05 1.879892e-06 5.2928529e-06 -4.7393495e-05 -344.50184 0 1678717 -344.50184 -344.50184 -4.9538346e-08 2.3938254e-06 -2.7013692e-06 1.5892881e-07 -344.50184 0 Loop time of 18.2093 on 1 procs for 845 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -344.494497233 -344.501839454 -344.501839454 Force two-norm initial, final = 1.40285 5.2837e-09 Force max component initial, final = 1.31913 3.31547e-09 Final line search alpha, max atom move = 1 3.31547e-09 Iterations, force evaluations = 845 1690 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.203 | 16.203 | 16.203 | 0.0 | 88.98 Neigh | 0.73982 | 0.73982 | 0.73982 | 0.0 | 4.06 Comm | 0.34225 | 0.34225 | 0.34225 | 0.0 | 1.88 Output | 0.00037122 | 0.00037122 | 0.00037122 | 0.0 | 0.00 Modify | 0.0019271 | 0.0019271 | 0.0019271 | 0.0 | 0.01 Other | | 0.9218 | | | 5.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5881 ave 5881 max 5881 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35874 ave 35874 max 35874 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35874 Ave neighs/atom = 309.259 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 : 1678717 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1678717 -344.63756 -344.63756 -231.27721 133.73412 129.51481 -957.08055 -344.63756 0 1678800 -344.64334 -344.64334 -4.9848569 67.523528 -44.529689 -37.94841 -344.64334 0 1678900 -344.64354 -344.64354 -0.58360098 -0.27599606 0.30965234 -1.7844592 -344.64354 0 1679000 -344.64354 -344.64354 -0.89841053 -0.9270946 -0.93862574 -0.82951126 -344.64354 0 1679100 -344.64354 -344.64354 -0.046273054 0.90946198 -1.4076896 0.35940844 -344.64354 0 1679200 -344.64354 -344.64354 -0.0076911132 0.028879514 -0.019995237 -0.031957617 -344.64354 0 1679300 -344.64354 -344.64354 6.2179151e-05 -0.0015044235 0.00072631261 0.00096464831 -344.64354 0 1679307 -344.64354 -344.64354 -0.00079901366 -0.0014280309 -0.0015567449 0.00058773484 -344.64354 0 Loop time of 13.0334 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 = -344.637559801 -344.643540543 -344.643540543 Force two-norm initial, final = 1.24351 2.79295e-06 Force max component initial, final = 1.17462 1.91003e-06 Final line search alpha, max atom move = 1 1.91003e-06 Iterations, force evaluations = 590 1180 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.109 | 11.109 | 11.109 | 0.0 | 85.24 Neigh | 0.84286 | 0.84286 | 0.84286 | 0.0 | 6.47 Comm | 0.38046 | 0.38046 | 0.38046 | 0.0 | 2.92 Output | 0.00022864 | 0.00022864 | 0.00022864 | 0.0 | 0.00 Modify | 0.0013094 | 0.0013094 | 0.0013094 | 0.0 | 0.01 Other | | 0.6992 | | | 5.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5879 ave 5879 max 5879 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35878 ave 35878 max 35878 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35878 Ave neighs/atom = 309.293 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 : 1679307 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1679307 -344.75457 -344.75457 -186.47736 31.943596 179.0311 -770.40678 -344.75457 0 1679400 -344.75838 -344.75838 17.057227 -4.7148942 -21.383607 77.270184 -344.75838 0 1679500 -344.75849 -344.75849 1.1661525 -4.3386144 6.527256 1.3098158 -344.75849 0 1679600 -344.7585 -344.7585 -2.3402523 -1.5411465 -2.697565 -2.7820454 -344.7585 0 1679700 -344.7585 -344.7585 -0.72364734 -0.99215281 -0.82786588 -0.35092334 -344.7585 0 1679800 -344.7585 -344.7585 -0.0035784248 -0.012602417 -0.024534366 0.026401509 -344.7585 0 1679900 -344.7585 -344.7585 0.0026715362 -0.0021803547 -0.00090901361 0.011103977 -344.7585 0 1680000 -344.7585 -344.7585 0.00014600894 -1.8490687e-05 9.6666866e-05 0.00035985063 -344.7585 0 1680100 -344.7585 -344.7585 -2.4603476e-10 2.1559419e-08 5.9758891e-09 -2.8273413e-08 -344.7585 0 1680113 -344.7585 -344.7585 -4.0116761e-08 -5.4832135e-08 -3.7763024e-08 -2.7755125e-08 -344.7585 0 Loop time of 17.5981 on 1 procs for 806 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -344.754574208 -344.758497537 -344.758497537 Force two-norm initial, final = 1.0095 1.52884e-10 Force max component initial, final = 0.94526 6.72571e-11 Final line search alpha, max atom move = 1 6.72571e-11 Iterations, force evaluations = 806 1612 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.316 | 15.316 | 15.316 | 0.0 | 87.03 Neigh | 0.94225 | 0.94225 | 0.94225 | 0.0 | 5.35 Comm | 0.47604 | 0.47604 | 0.47604 | 0.0 | 2.71 Output | 0.00030017 | 0.00030017 | 0.00030017 | 0.0 | 0.00 Modify | 0.0016863 | 0.0016863 | 0.0016863 | 0.0 | 0.01 Other | | 0.8618 | | | 4.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5878 ave 5878 max 5878 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35946 ave 35946 max 35946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35946 Ave neighs/atom = 309.879 Neighbor list builds = 135 Dangerous builds = 84 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1680113 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1680113 -344.83578 -344.83578 -121.42542 -71.796845 232.77262 -525.25203 -344.83578 0 1680200 -344.83763 -344.83763 -12.515705 -18.770306 -11.209252 -7.567557 -344.83763 0 1680300 -344.83766 -344.83766 1.222711 2.768361 0.1814999 0.7182721 -344.83766 0 1680400 -344.83766 -344.83766 0.45641813 2.4408702 1.1215284 -2.1931442 -344.83766 0 1680500 -344.83766 -344.83766 0.042069523 0.054285761 -0.283755 0.35567781 -344.83766 0 1680600 -344.83766 -344.83766 -0.093233662 -0.075839231 -0.18089113 -0.022970624 -344.83766 0 1680700 -344.83766 -344.83766 0.0127268 0.033028367 0.036494219 -0.031342184 -344.83766 0 1680800 -344.83766 -344.83766 -0.00095381486 0.0080865862 0.010937794 -0.021885825 -344.83766 0 1680900 -344.83766 -344.83766 0.018275715 0.0065553493 0.069541415 -0.021269618 -344.83766 0 1681000 -344.83766 -344.83766 0.091144292 0.084212703 0.098336782 0.090883391 -344.83766 0 1681007 -344.83766 -344.83766 -0.031119933 -0.04374999 -0.033107623 -0.016502185 -344.83766 0 Loop time of 18.9758 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 = -344.835779591 -344.837657445 -344.837657445 Force two-norm initial, final = 0.7354 8.40296e-05 Force max component initial, final = 0.644328 5.36621e-05 Final line search alpha, max atom move = 1 5.36621e-05 Iterations, force evaluations = 894 1788 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.075 | 17.075 | 17.075 | 0.0 | 89.98 Neigh | 0.48932 | 0.48932 | 0.48932 | 0.0 | 2.58 Comm | 0.37856 | 0.37856 | 0.37856 | 0.0 | 1.99 Output | 0.00036716 | 0.00036716 | 0.00036716 | 0.0 | 0.00 Modify | 0.022306 | 0.022306 | 0.022306 | 0.0 | 0.12 Other | | 1.01 | | | 5.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5886 ave 5886 max 5886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35934 ave 35934 max 35934 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35934 Ave neighs/atom = 309.776 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 : 1681007 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1681007 -344.87532 -344.87532 -54.079163 -184.52299 269.28409 -246.99859 -344.87532 0 1681100 -344.87581 -344.87581 -0.7292775 -3.2406086 -4.4284897 5.4812658 -344.87581 0 1681200 -344.87582 -344.87582 0.63379929 1.9221645 0.86053229 -0.88129896 -344.87582 0 1681300 -344.87582 -344.87582 0.18168304 -0.52861145 0.90396181 0.16969875 -344.87582 0 1681400 -344.87582 -344.87582 0.0004728 -0.0067790885 0.0054120075 0.0027854811 -344.87582 0 1681500 -344.87582 -344.87582 2.3426869e-07 1.5400402e-06 -1.091698e-06 2.5446385e-07 -344.87582 0 1681534 -344.87582 -344.87582 1.636955e-08 4.9657035e-08 -1.3311449e-07 1.325661e-07 -344.87582 0 Loop time of 11.3248 on 1 procs for 527 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -344.875323946 -344.875817153 -344.875817153 Force two-norm initial, final = 0.511023 8.30099e-10 Force max component initial, final = 0.330289 1.79727e-10 Final line search alpha, max atom move = 1 1.79727e-10 Iterations, force evaluations = 527 1054 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.9099 | 9.9099 | 9.9099 | 0.0 | 87.51 Neigh | 0.46902 | 0.46902 | 0.46902 | 0.0 | 4.14 Comm | 0.31084 | 0.31084 | 0.31084 | 0.0 | 2.74 Output | 0.0001781 | 0.0001781 | 0.0001781 | 0.0 | 0.00 Modify | 0.021532 | 0.021532 | 0.021532 | 0.0 | 0.19 Other | | 0.6134 | | | 5.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5886 ave 5886 max 5886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35934 ave 35934 max 35934 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35934 Ave neighs/atom = 309.776 Neighbor list builds = 63 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 : 1681534 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1681534 -344.87322 -344.87322 9.5584491 -299.06707 293.49443 34.247993 -344.87322 0 1681600 -344.87334 -344.87334 -1.0061123 -0.71499127 -1.4225917 -0.88075404 -344.87334 0 1681700 -344.87335 -344.87335 0.56746799 1.4608858 0.089843383 0.1516748 -344.87335 0 1681800 -344.87335 -344.87335 0.12209115 0.040982124 -0.23995127 0.56524258 -344.87335 0 1681900 -344.87335 -344.87335 0.07320384 0.014488511 0.088557868 0.11656514 -344.87335 0 1681965 -344.87335 -344.87335 -1.9043525e-05 -0.00028100554 -5.9284089e-05 0.00028315906 -344.87335 0 Loop time of 8.95985 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 = -344.873220534 -344.873345874 -344.873345874 Force two-norm initial, final = 0.516431 1.08436e-06 Force max component initial, final = 0.366797 3.47283e-07 Final line search alpha, max atom move = 1 3.47283e-07 Iterations, force evaluations = 431 862 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.2246 | 8.2246 | 8.2246 | 0.0 | 91.79 Neigh | 0.091682 | 0.091682 | 0.091682 | 0.0 | 1.02 Comm | 0.12965 | 0.12965 | 0.12965 | 0.0 | 1.45 Output | 0.00015283 | 0.00015283 | 0.00015283 | 0.0 | 0.00 Modify | 0.0008924 | 0.0008924 | 0.0008924 | 0.0 | 0.01 Other | | 0.5129 | | | 5.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5886 ave 5886 max 5886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35974 ave 35974 max 35974 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35974 Ave neighs/atom = 310.121 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 : 1681965 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1681965 -344.83525 -344.83525 48.292287 -409.03337 311.07896 242.83127 -344.83525 0 1682000 -344.83577 -344.83577 -3.229618 -4.5196474 -2.4940185 -2.675188 -344.83577 0 1682100 -344.83581 -344.83581 1.1208721 3.296748 -1.2316909 1.2975591 -344.83581 0 1682200 -344.83581 -344.83581 0.63881843 0.62787701 0.78622268 0.5023556 -344.83581 0 1682300 -344.83581 -344.83581 0.25437109 -0.77043256 -0.17487452 1.7084203 -344.83581 0 1682400 -344.83581 -344.83581 -0.054505478 -0.069417715 0.12395064 -0.21804936 -344.83581 0 1682500 -344.83581 -344.83581 -0.069492005 -0.11422866 0.097614559 -0.19186192 -344.83581 0 1682600 -344.83581 -344.83581 -0.01992185 -0.045345119 0.020937344 -0.035357775 -344.83581 0 1682700 -344.83581 -344.83581 -0.00075222239 -0.038782926 0.021860243 0.014666016 -344.83581 0 1682800 -344.83581 -344.83581 0.0019324593 0.0021773351 0.0011060303 0.0025140126 -344.83581 0 1682838 -344.83581 -344.83581 -2.6962121e-06 -1.0477417e-05 2.3177374e-06 7.1042749e-08 -344.83581 0 Loop time of 18.2702 on 1 procs for 873 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -344.835251764 -344.835806807 -344.835806807 Force two-norm initial, final = 0.703636 3.46685e-08 Force max component initial, final = 0.501672 1.28549e-08 Final line search alpha, max atom move = 1 1.28549e-08 Iterations, force evaluations = 873 1746 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.611 | 16.611 | 16.611 | 0.0 | 90.92 Neigh | 0.32412 | 0.32412 | 0.32412 | 0.0 | 1.77 Comm | 0.29363 | 0.29363 | 0.29363 | 0.0 | 1.61 Output | 0.020807 | 0.020807 | 0.020807 | 0.0 | 0.11 Modify | 0.018056 | 0.018056 | 0.018056 | 0.0 | 0.10 Other | | 1.003 | | | 5.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5886 ave 5886 max 5886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35950 ave 35950 max 35950 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35950 Ave neighs/atom = 309.914 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 : 1682838 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1682838 -344.89313 -344.89313 -94.665698 -1.0762807 102.26618 -385.18699 -344.89313 0 1682900 -344.8941 -344.8941 -6.5428871 0.1118065 -6.9081755 -12.832292 -344.8941 0 1683000 -344.89413 -344.89413 0.44752015 -0.22705342 1.4758496 0.093764214 -344.89413 0 1683100 -344.89413 -344.89413 0.38342737 0.28030626 1.1540487 -0.28407282 -344.89413 0 1683200 -344.89413 -344.89413 0.14145293 0.32297037 -0.32116725 0.42255566 -344.89413 0 1683300 -344.89413 -344.89413 0.16122509 0.20867743 0.017610358 0.2573875 -344.89413 0 1683400 -344.89413 -344.89413 0.030971433 0.016800012 -0.023894817 0.10000911 -344.89413 0 1683500 -344.89413 -344.89413 0.012851853 0.0019197898 -0.0055157352 0.042151504 -344.89413 0 1683545 -344.89413 -344.89413 0.0012918173 -0.0077753121 0.0090320858 0.0026186781 -344.89413 0 Loop time of 15.0715 on 1 procs for 707 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -344.893132739 -344.894133002 -344.894133002 Force two-norm initial, final = 0.508524 2.34026e-05 Force max component initial, final = 0.472448 1.10763e-05 Final line search alpha, max atom move = 1 1.10763e-05 Iterations, force evaluations = 707 1414 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.433 | 13.433 | 13.433 | 0.0 | 89.13 Neigh | 0.5523 | 0.5523 | 0.5523 | 0.0 | 3.66 Comm | 0.20462 | 0.20462 | 0.20462 | 0.0 | 1.36 Output | 0.00026011 | 0.00026011 | 0.00026011 | 0.0 | 0.00 Modify | 0.0014791 | 0.0014791 | 0.0014791 | 0.0 | 0.01 Other | | 0.8798 | | | 5.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5886 ave 5886 max 5886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35998 ave 35998 max 35998 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35998 Ave neighs/atom = 310.328 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 : 1683545 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1683545 -344.84111 -344.84111 90.244251 -451.92591 351.92745 370.73122 -344.84111 0 1683600 -344.84207 -344.84207 6.0459802 13.835991 -15.839006 20.140957 -344.84207 0 1683700 -344.84211 -344.84211 1.1185104 4.0626915 0.78634519 -1.4935056 -344.84211 0 1683800 -344.84211 -344.84211 -0.18806747 -0.053832225 -0.81141551 0.30104533 -344.84211 0 1683900 -344.84211 -344.84211 0.15556381 0.13075216 0.010881349 0.32505791 -344.84211 0 1684000 -344.84211 -344.84211 -0.27047322 -0.20426269 -0.37111919 -0.23603777 -344.84211 0 1684100 -344.84211 -344.84211 0.14723439 0.058959235 0.036187787 0.34655616 -344.84211 0 1684200 -344.84211 -344.84211 -0.0026361163 0.01356528 0.012637172 -0.034110801 -344.84211 0 1684300 -344.84211 -344.84211 0.00050737735 -0.0014732541 -0.0016140123 0.0046093985 -344.84211 0 1684400 -344.84211 -344.84211 1.3101956e-07 -1.7544615e-06 1.712474e-06 4.350462e-07 -344.84211 0 1684500 -344.84211 -344.84211 5.9179758e-09 7.6629161e-09 4.49807e-09 5.5929412e-09 -344.84211 0 1684600 -344.84211 -344.84211 -2.4840828e-09 4.0874444e-09 -1.8288125e-08 6.7484324e-09 -344.84211 0 1684617 -344.84211 -344.84211 1.4888323e-08 1.0864654e-09 9.9721288e-10 4.258129e-08 -344.84211 0 Loop time of 22.7324 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 = -344.841110307 -344.842112047 -344.842112047 Force two-norm initial, final = 0.847071 5.28831e-11 Force max component initial, final = 0.554252 5.22183e-11 Final line search alpha, max atom move = 1 5.22183e-11 Iterations, force evaluations = 1072 2144 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.659 | 20.659 | 20.659 | 0.0 | 90.88 Neigh | 0.6251 | 0.6251 | 0.6251 | 0.0 | 2.75 Comm | 0.31444 | 0.31444 | 0.31444 | 0.0 | 1.38 Output | 0.00038719 | 0.00038719 | 0.00038719 | 0.0 | 0.00 Modify | 0.0022755 | 0.0022755 | 0.0022755 | 0.0 | 0.01 Other | | 1.131 | | | 4.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5886 ave 5886 max 5886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35990 ave 35990 max 35990 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35990 Ave neighs/atom = 310.259 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 : 1684617 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1684617 -344.7707 -344.7707 110.31779 -476.47978 337.27675 470.15639 -344.7707 0 1684700 -344.77227 -344.77227 -17.033512 -20.008254 -29.277177 -1.8151051 -344.77227 0 1684800 -344.77229 -344.77229 -1.1775521 -1.9816515 -0.2998214 -1.2511833 -344.77229 0 1684900 -344.77229 -344.77229 1.1863653 2.6002877 1.7853532 -0.82654488 -344.77229 0 1685000 -344.77229 -344.77229 0.027729019 0.081264637 0.042091746 -0.040169326 -344.77229 0 1685100 -344.77229 -344.77229 0.015140984 0.017993417 -0.011293556 0.03872309 -344.77229 0 1685118 -344.77229 -344.77229 0.0064027549 0.0056060358 0.0074347639 0.0061674649 -344.77229 0 Loop time of 10.9032 on 1 procs for 501 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -344.770700442 -344.772294746 -344.772294746 Force two-norm initial, final = 0.935871 1.70146e-05 Force max component initial, final = 0.584418 9.11789e-06 Final line search alpha, max atom move = 1 9.11789e-06 Iterations, force evaluations = 501 1002 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.5098 | 9.5098 | 9.5098 | 0.0 | 87.22 Neigh | 0.617 | 0.617 | 0.617 | 0.0 | 5.66 Comm | 0.25295 | 0.25295 | 0.25295 | 0.0 | 2.32 Output | 0.00023031 | 0.00023031 | 0.00023031 | 0.0 | 0.00 Modify | 0.02142 | 0.02142 | 0.02142 | 0.0 | 0.20 Other | | 0.5017 | | | 4.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5887 ave 5887 max 5887 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35946 ave 35946 max 35946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35946 Ave neighs/atom = 309.879 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 : 1685118 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1685118 -344.69308 -344.69308 130.59168 -453.58084 306.7333 538.62259 -344.69308 0 1685200 -344.69497 -344.69497 35.20363 44.74407 29.615539 31.251282 -344.69497 0 1685300 -344.69499 -344.69499 0.57336239 0.92730499 -3.3928826 4.1856648 -344.69499 0 1685400 -344.69499 -344.69499 -0.43494228 -1.0293983 -0.19579192 -0.079636617 -344.69499 0 1685500 -344.69499 -344.69499 0.45001428 0.40221335 0.62952942 0.31830006 -344.69499 0 1685600 -344.69499 -344.69499 -0.26331033 -0.049846146 -0.16339691 -0.57668793 -344.69499 0 1685700 -344.69499 -344.69499 -0.22910893 -0.23994581 -0.17186051 -0.27552048 -344.69499 0 1685800 -344.69499 -344.69499 -0.05571526 -0.11175877 -0.072899319 0.017512309 -344.69499 0 1685900 -344.69499 -344.69499 0.0053318385 0.0087977399 0.008092713 -0.00089493743 -344.69499 0 1685971 -344.69499 -344.69499 -0.0036251687 0.0012789038 -0.020647869 0.0084934588 -344.69499 0 Loop time of 18.1509 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 = -344.693075877 -344.694993985 -344.694993985 Force two-norm initial, final = 0.962052 2.81977e-05 Force max component initial, final = 0.660713 2.53266e-05 Final line search alpha, max atom move = 1 2.53266e-05 Iterations, force evaluations = 853 1706 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.162 | 16.162 | 16.162 | 0.0 | 89.04 Neigh | 0.64952 | 0.64952 | 0.64952 | 0.0 | 3.58 Comm | 0.29232 | 0.29232 | 0.29232 | 0.0 | 1.61 Output | 0.00033212 | 0.00033212 | 0.00033212 | 0.0 | 0.00 Modify | 0.02217 | 0.02217 | 0.02217 | 0.0 | 0.12 Other | | 1.024 | | | 5.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5887 ave 5887 max 5887 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35918 ave 35918 max 35918 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35918 Ave neighs/atom = 309.638 Neighbor list builds = 97 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 : 1685971 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1685971 -344.61745 -344.61745 133.10198 -410.92424 267.0635 543.16668 -344.61745 0 1686000 -344.61915 -344.61915 -0.82773732 -3.0511721 7.8282539 -7.2602938 -344.61915 0 1686100 -344.61929 -344.61929 9.8233689 12.217699 2.4183995 14.834008 -344.61929 0 1686200 -344.61929 -344.61929 -0.21296558 0.01858692 -0.25239065 -0.40509301 -344.61929 0 1686300 -344.6193 -344.6193 0.16421506 0.41246507 0.37064784 -0.29046773 -344.6193 0 1686400 -344.6193 -344.6193 -0.011926797 -0.22218481 0.022501092 0.16390333 -344.6193 0 1686500 -344.6193 -344.6193 -0.0058229851 0.0030148378 -0.015909335 -0.0045744575 -344.6193 0 1686600 -344.6193 -344.6193 -0.0025694188 0.00043886851 -0.0071436539 -0.001003471 -344.6193 0 1686700 -344.6193 -344.6193 -0.0089209113 0.007654843 -0.023375351 -0.011042226 -344.6193 0 1686800 -344.6193 -344.6193 -1.977786e-06 -2.432804e-06 -5.260267e-07 -2.9745273e-06 -344.6193 0 1686900 -344.6193 -344.6193 -4.0966894e-08 -4.6755084e-07 2.6492825e-07 7.9721902e-08 -344.6193 0 1686937 -344.6193 -344.6193 3.9171968e-09 -2.0477046e-09 1.2315589e-09 1.2567736e-08 -344.6193 0 Loop time of 20.4714 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 = -344.617454856 -344.619295165 -344.619295165 Force two-norm initial, final = 0.917657 3.25113e-11 Force max component initial, final = 0.666378 1.5417e-11 Final line search alpha, max atom move = 1 1.5417e-11 Iterations, force evaluations = 966 1932 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.533 | 18.533 | 18.533 | 0.0 | 90.53 Neigh | 0.57486 | 0.57486 | 0.57486 | 0.0 | 2.81 Comm | 0.35994 | 0.35994 | 0.35994 | 0.0 | 1.76 Output | 0.00038028 | 0.00038028 | 0.00038028 | 0.0 | 0.00 Modify | 0.0020242 | 0.0020242 | 0.0020242 | 0.0 | 0.01 Other | | 1.001 | | | 4.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5888 ave 5888 max 5888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35906 ave 35906 max 35906 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35906 Ave neighs/atom = 309.534 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 : 1686937 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1686937 -344.5509 -344.5509 123.09266 -342.14492 223.60624 487.81665 -344.5509 0 1687000 -344.55231 -344.55231 -2.1238992 -4.2082579 2.5325156 -4.6959552 -344.55231 0 1687100 -344.55235 -344.55235 -0.8920624 2.1340476 -0.88164247 -3.9285924 -344.55235 0 1687200 -344.55236 -344.55236 -0.99738041 -1.4766565 -1.5780266 0.062541861 -344.55236 0 1687300 -344.55236 -344.55236 0.16150596 0.090010772 0.23922654 0.15528057 -344.55236 0 1687400 -344.55236 -344.55236 -0.064211548 -0.071834811 -0.080917789 -0.039882045 -344.55236 0 1687500 -344.55236 -344.55236 0.043527 0.04017106 0.073157493 0.017252447 -344.55236 0 1687600 -344.55236 -344.55236 0.038856017 0.044374524 0.060771576 0.011421951 -344.55236 0 1687700 -344.55236 -344.55236 0.00054721496 -0.00062344487 0.0018445688 0.00042052097 -344.55236 0 1687762 -344.55236 -344.55236 0.00026635775 0.00026986046 -2.7620234e-05 0.00055683301 -344.55236 0 Loop time of 17.9 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 = -344.55089894 -344.552357298 -344.552357298 Force two-norm initial, final = 0.799058 7.60993e-07 Force max component initial, final = 0.598554 6.83142e-07 Final line search alpha, max atom move = 1 6.83142e-07 Iterations, force evaluations = 825 1650 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.784 | 15.784 | 15.784 | 0.0 | 88.18 Neigh | 0.71921 | 0.71921 | 0.71921 | 0.0 | 4.02 Comm | 0.41021 | 0.41021 | 0.41021 | 0.0 | 2.29 Output | 0.00028396 | 0.00028396 | 0.00028396 | 0.0 | 0.00 Modify | 0.022134 | 0.022134 | 0.022134 | 0.0 | 0.12 Other | | 0.9643 | | | 5.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5889 ave 5889 max 5889 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35866 ave 35866 max 35866 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35866 Ave neighs/atom = 309.19 Neighbor list builds = 100 Dangerous builds = 62 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1687762 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1687762 -344.49859 -344.49859 99.191882 -253.34889 173.07809 377.84644 -344.49859 0 1687800 -344.49942 -344.49942 20.085178 20.989995 8.3739377 30.891602 -344.49942 0 1687900 -344.49947 -344.49947 -1.1701395 -3.8613062 1.2051026 -0.85421502 -344.49947 0 1688000 -344.49948 -344.49948 -0.1810603 -0.07382723 -0.068404411 -0.40094925 -344.49948 0 1688100 -344.49948 -344.49948 -0.088134511 -0.019761679 -0.055241889 -0.18939997 -344.49948 0 1688180 -344.49948 -344.49948 -0.083629319 -0.079011407 -0.15159895 -0.020277599 -344.49948 0 Loop time of 8.99105 on 1 procs for 418 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -344.498587671 -344.499476745 -344.499476745 Force two-norm initial, final = 0.612127 0.000240916 Force max component initial, final = 0.463657 0.000186029 Final line search alpha, max atom move = 1 0.000186029 Iterations, force evaluations = 418 836 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.9748 | 7.9748 | 7.9748 | 0.0 | 88.70 Neigh | 0.31825 | 0.31825 | 0.31825 | 0.0 | 3.54 Comm | 0.12703 | 0.12703 | 0.12703 | 0.0 | 1.41 Output | 0.00014615 | 0.00014615 | 0.00014615 | 0.0 | 0.00 Modify | 0.0008688 | 0.0008688 | 0.0008688 | 0.0 | 0.01 Other | | 0.57 | | | 6.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5889 ave 5889 max 5889 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35886 ave 35886 max 35886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35886 Ave neighs/atom = 309.362 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 : 1688180 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1688180 -344.46381 -344.46381 56.108696 -179.13714 99.490099 247.97312 -344.46381 0 1688200 -344.46416 -344.46416 1.5894123 4.1109159 3.8623544 -3.2050335 -344.46416 0 1688300 -344.4642 -344.4642 0.56967906 6.8949122 -0.66092017 -4.5249548 -344.4642 0 1688400 -344.4642 -344.4642 -0.50817387 -0.588675 -0.53824598 -0.39760064 -344.4642 0 1688500 -344.4642 -344.4642 0.1997558 0.18515386 0.5887584 -0.17464486 -344.4642 0 1688600 -344.4642 -344.4642 0.073478268 0.017375804 0.093891765 0.10916724 -344.4642 0 1688637 -344.4642 -344.4642 0.00092243207 0.00010649286 0.0022860874 0.00037471594 -344.4642 0 Loop time of 9.83092 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 = -344.463811727 -344.464202315 -344.464202315 Force two-norm initial, final = 0.404684 5.91476e-06 Force max component initial, final = 0.30432 2.80557e-06 Final line search alpha, max atom move = 1 2.80557e-06 Iterations, force evaluations = 457 914 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.7024 | 8.7024 | 8.7024 | 0.0 | 88.52 Neigh | 0.35613 | 0.35613 | 0.35613 | 0.0 | 3.62 Comm | 0.22336 | 0.22336 | 0.22336 | 0.0 | 2.27 Output | 0.00018883 | 0.00018883 | 0.00018883 | 0.0 | 0.00 Modify | 0.00095224 | 0.00095224 | 0.00095224 | 0.0 | 0.01 Other | | 0.5478 | | | 5.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5889 ave 5889 max 5889 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35854 ave 35854 max 35854 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35854 Ave neighs/atom = 309.086 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 : 1688637 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1688637 -344.44859 -344.44859 20.278612 -77.924404 42.204912 96.555328 -344.44859 0 1688700 -344.44867 -344.44867 0.71345823 -4.3691121 1.1377819 5.3717049 -344.44867 0 1688800 -344.44867 -344.44867 2.7431772 -0.13841652 3.2958548 5.0720933 -344.44867 0 1688900 -344.44867 -344.44867 -0.12199543 -0.11161084 -0.06646203 -0.18791344 -344.44867 0 1689000 -344.44867 -344.44867 0.41310011 0.80050827 0.057032864 0.38175918 -344.44867 0 1689100 -344.44867 -344.44867 0.053923529 0.038178132 0.084733969 0.038858487 -344.44867 0 1689200 -344.44867 -344.44867 0.024555235 0.036187312 0.032101702 0.0053766911 -344.44867 0 1689300 -344.44867 -344.44867 0.031941181 0.051291652 0.019879214 0.024652677 -344.44867 0 1689400 -344.44867 -344.44867 0.0052301314 -0.012150528 0.022044702 0.005796221 -344.44867 0 1689500 -344.44867 -344.44867 -2.8114065e-05 -8.3308798e-05 2.9861445e-05 -3.0894842e-05 -344.44867 0 1689600 -344.44867 -344.44867 5.3267118e-08 1.3917047e-07 -1.5072075e-08 3.5702963e-08 -344.44867 0 1689618 -344.44867 -344.44867 -4.0359099e-08 -2.5779361e-08 -4.562871e-08 -4.9669225e-08 -344.44867 0 Loop time of 20.4276 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 = -344.448588288 -344.448669559 -344.448669559 Force two-norm initial, final = 0.166029 1.02415e-10 Force max component initial, final = 0.118503 6.09583e-11 Final line search alpha, max atom move = 1 6.09583e-11 Iterations, force evaluations = 981 1962 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.814 | 18.814 | 18.814 | 0.0 | 92.10 Neigh | 0.13803 | 0.13803 | 0.13803 | 0.0 | 0.68 Comm | 0.44896 | 0.44896 | 0.44896 | 0.0 | 2.20 Output | 0.0003891 | 0.0003891 | 0.0003891 | 0.0 | 0.00 Modify | 0.022513 | 0.022513 | 0.022513 | 0.0 | 0.11 Other | | 1.004 | | | 4.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5889 ave 5889 max 5889 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35866 ave 35866 max 35866 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35866 Ave neighs/atom = 309.19 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 : 1689618 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1689618 -344.45371 -344.45371 -8.226845 23.859635 -13.566325 -34.973845 -344.45371 0 1689700 -344.45373 -344.45373 1.0394555 0.97062147 0.88482899 1.2629161 -344.45373 0 1689800 -344.45373 -344.45373 -0.51773718 -0.48465674 -0.33254082 -0.73601397 -344.45373 0 1689900 -344.45373 -344.45373 -0.29664714 -0.33829137 -0.29949642 -0.25215363 -344.45373 0 1690000 -344.45373 -344.45373 -0.044205265 -0.14547993 0.087329869 -0.074465731 -344.45373 0 1690019 -344.45373 -344.45373 0.012296921 0.025309668 0.0026559044 0.0089251907 -344.45373 0 Loop time of 8.43601 on 1 procs for 401 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -344.45370867 -344.453726451 -344.453726451 Force two-norm initial, final = 0.0577595 5.78744e-05 Force max component initial, final = 0.0429247 3.10628e-05 Final line search alpha, max atom move = 1 3.10628e-05 Iterations, force evaluations = 401 802 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.6974 | 7.6974 | 7.6974 | 0.0 | 91.24 Neigh | 0.13906 | 0.13906 | 0.13906 | 0.0 | 1.65 Comm | 0.12387 | 0.12387 | 0.12387 | 0.0 | 1.47 Output | 0.00015378 | 0.00015378 | 0.00015378 | 0.0 | 0.00 Modify | 0.021179 | 0.021179 | 0.021179 | 0.0 | 0.25 Other | | 0.4544 | | | 5.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5889 ave 5889 max 5889 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35838 ave 35838 max 35838 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35838 Ave neighs/atom = 308.948 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 : 1690019 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1690019 -344.47894 -344.47894 -46.692649 119.89503 -70.943634 -189.02935 -344.47894 0 1690100 -344.47915 -344.47915 0.21153718 8.1575837 -2.4618028 -5.0611693 -344.47915 0 1690200 -344.47915 -344.47915 -0.065905585 -0.16933626 0.72955203 -0.75793253 -344.47915 0 1690300 -344.47915 -344.47915 -0.20645916 0.60115785 -0.51068032 -0.70985502 -344.47915 0 1690400 -344.47915 -344.47915 -0.023492761 0.0071144919 -0.040767378 -0.036825396 -344.47915 0 1690500 -344.47915 -344.47915 0.0109702 0.0086890435 0.018331606 0.0058899489 -344.47915 0 1690573 -344.47915 -344.47915 0.00086276725 -0.0014641588 0.0049195346 -0.00086707405 -344.47915 0 Loop time of 11.9434 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 = -344.478938502 -344.479149875 -344.479149875 Force two-norm initial, final = 0.295175 7.72964e-06 Force max component initial, final = 0.232001 6.03778e-06 Final line search alpha, max atom move = 1 6.03778e-06 Iterations, force evaluations = 554 1108 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.754 | 10.754 | 10.754 | 0.0 | 90.04 Neigh | 0.39684 | 0.39684 | 0.39684 | 0.0 | 3.32 Comm | 0.19015 | 0.19015 | 0.19015 | 0.0 | 1.59 Output | 0.00022197 | 0.00022197 | 0.00022197 | 0.0 | 0.00 Modify | 0.021609 | 0.021609 | 0.021609 | 0.0 | 0.18 Other | | 0.5809 | | | 4.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5889 ave 5889 max 5889 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35838 ave 35838 max 35838 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35838 Ave neighs/atom = 308.948 Neighbor list builds = 62 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1690573 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1690573 -344.52291 -344.52291 -75.919662 220.25206 -133.67104 -314.34001 -344.52291 0 1690600 -344.52348 -344.52348 48.739821 31.120498 71.602332 43.496634 -344.52348 0 1690700 -344.52353 -344.52353 3.2609276 5.2073959 1.9364199 2.6389668 -344.52353 0 1690800 -344.52353 -344.52353 1.6135557 1.721343 1.9299195 1.1894045 -344.52353 0 1690900 -344.52353 -344.52353 0.7701289 0.65506972 0.5151286 1.1401884 -344.52353 0 1691000 -344.52353 -344.52353 -0.17106155 -0.18088528 -0.11921235 -0.213087 -344.52353 0 1691100 -344.52353 -344.52353 -0.039730274 0.018258846 -0.0084818395 -0.12896783 -344.52353 0 1691200 -344.52353 -344.52353 0.045985507 0.12165866 -0.059202905 0.075500761 -344.52353 0 1691300 -344.52353 -344.52353 -0.0011518873 8.7048734e-05 0.015124818 -0.018667529 -344.52353 0 1691338 -344.52353 -344.52353 -0.023100156 -0.018192003 -0.0046594649 -0.046449 -344.52353 0 Loop time of 16.2698 on 1 procs for 765 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -344.522914981 -344.523532844 -344.523532844 Force two-norm initial, final = 0.510506 6.46425e-05 Force max component initial, final = 0.385777 5.70082e-05 Final line search alpha, max atom move = 1 5.70082e-05 Iterations, force evaluations = 765 1530 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.81 | 14.81 | 14.81 | 0.0 | 91.03 Neigh | 0.35212 | 0.35212 | 0.35212 | 0.0 | 2.16 Comm | 0.29245 | 0.29245 | 0.29245 | 0.0 | 1.80 Output | 0.00037241 | 0.00037241 | 0.00037241 | 0.0 | 0.00 Modify | 0.0017874 | 0.0017874 | 0.0017874 | 0.0 | 0.01 Other | | 0.8128 | | | 5.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5880 ave 5880 max 5880 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35862 ave 35862 max 35862 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35862 Ave neighs/atom = 309.155 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 : 1691338 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1691338 -344.58299 -344.58299 -102.21472 297.1685 -185.93827 -417.87437 -344.58299 0 1691400 -344.58408 -344.58408 -2.2785458 -9.4147511 4.114475 -1.5353614 -344.58408 0 1691500 -344.58411 -344.58411 -3.7455194 -0.95264095 -6.8016219 -3.4822954 -344.58411 0 1691600 -344.58411 -344.58411 0.11080796 -0.30517888 0.32238154 0.31522121 -344.58411 0 1691700 -344.58411 -344.58411 0.09109699 -0.048196229 -0.15053931 0.47202651 -344.58411 0 1691800 -344.58411 -344.58411 -0.00021856566 -0.0035536529 0.010265152 -0.0073671959 -344.58411 0 1691900 -344.58411 -344.58411 -0.050709401 -0.074469803 -0.011375168 -0.066283232 -344.58411 0 1692000 -344.58411 -344.58411 0.0081831841 0.00086695239 0.0070462833 0.016636317 -344.58411 0 1692100 -344.58411 -344.58411 4.8438149e-07 -6.0608996e-06 6.1225513e-06 1.3914927e-06 -344.58411 0 1692144 -344.58411 -344.58411 2.8887143e-07 5.828961e-07 -6.4937535e-08 3.4865572e-07 -344.58411 0 Loop time of 17.0862 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 = -344.582987268 -344.584111137 -344.584111137 Force two-norm initial, final = 0.685246 1.45243e-09 Force max component initial, final = 0.512797 7.15067e-10 Final line search alpha, max atom move = 1 7.15067e-10 Iterations, force evaluations = 806 1611 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.373 | 15.373 | 15.373 | 0.0 | 89.97 Neigh | 0.43997 | 0.43997 | 0.43997 | 0.0 | 2.57 Comm | 0.263 | 0.263 | 0.263 | 0.0 | 1.54 Output | 0.00034714 | 0.00034714 | 0.00034714 | 0.0 | 0.00 Modify | 0.018124 | 0.018124 | 0.018124 | 0.0 | 0.11 Other | | 0.9918 | | | 5.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5879 ave 5879 max 5879 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35868 ave 35868 max 35868 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35868 Ave neighs/atom = 309.207 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 : 1692144 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1692144 -344.65507 -344.65507 -112.67953 384.53831 -228.99923 -493.57766 -344.65507 0 1692200 -344.65658 -344.65658 -4.2991271 -27.697207 15.387252 -0.58742574 -344.65658 0 1692300 -344.65666 -344.65666 0.44260792 1.5214641 0.31233558 -0.50597592 -344.65666 0 1692400 -344.65666 -344.65666 0.61880437 3.3731949 0.059437587 -1.5762193 -344.65666 0 1692500 -344.65667 -344.65667 0.044113686 0.19359581 -0.0058546088 -0.055400138 -344.65667 0 1692600 -344.65667 -344.65667 0.11175705 0.02102566 0.092898943 0.22134654 -344.65667 0 1692700 -344.65667 -344.65667 -0.06852864 -0.05952929 -0.025748541 -0.12030809 -344.65667 0 1692800 -344.65667 -344.65667 -0.002753477 -0.0052015269 -0.0042303093 0.0011714051 -344.65667 0 1692900 -344.65667 -344.65667 -0.00019736043 -0.00020898941 -0.00029536567 -8.7726214e-05 -344.65667 0 1693000 -344.65667 -344.65667 -2.4209791e-08 -3.4880648e-07 6.9283972e-07 -4.1666262e-07 -344.65667 0 1693100 -344.65667 -344.65667 7.6922738e-09 1.5703897e-08 5.0424657e-09 2.3304586e-09 -344.65667 0 1693119 -344.65667 -344.65667 -4.5876574e-09 -6.3851907e-10 -1.2793969e-09 -1.1845056e-08 -344.65667 0 Loop time of 20.691 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 = -344.655070542 -344.656665153 -344.656665153 Force two-norm initial, final = 0.835773 1.72707e-11 Force max component initial, final = 0.605656 1.45363e-11 Final line search alpha, max atom move = 1 1.45363e-11 Iterations, force evaluations = 975 1950 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.743 | 18.743 | 18.743 | 0.0 | 90.58 Neigh | 0.52883 | 0.52883 | 0.52883 | 0.0 | 2.56 Comm | 0.38052 | 0.38052 | 0.38052 | 0.0 | 1.84 Output | 0.00043249 | 0.00043249 | 0.00043249 | 0.0 | 0.00 Modify | 0.0022864 | 0.0022864 | 0.0022864 | 0.0 | 0.01 Other | | 1.036 | | | 5.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5878 ave 5878 max 5878 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35886 ave 35886 max 35886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35886 Ave neighs/atom = 309.362 Neighbor list builds = 80 Dangerous builds = 42 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1693119 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1693119 -344.73293 -344.73293 -120.80719 422.87921 -261.28306 -524.01772 -344.73293 0 1693200 -344.73476 -344.73476 -36.767095 -17.231205 -52.00078 -41.069299 -344.73476 0 1693300 -344.73479 -344.73479 -0.33570477 -0.43902206 0.14955499 -0.71764725 -344.73479 0 1693400 -344.73479 -344.73479 0.027995736 0.24069877 0.12519994 -0.2819115 -344.73479 0 1693500 -344.73479 -344.73479 -0.031028227 -0.033462206 -0.057731616 -0.001890858 -344.73479 0 1693600 -344.73479 -344.73479 0.0084887901 0.0098483396 0.0027638256 0.012854205 -344.73479 0 1693700 -344.73479 -344.73479 -8.5741234e-05 -0.00010234783 -4.9882257e-05 -0.00010499362 -344.73479 0 1693800 -344.73479 -344.73479 2.3773029e-07 2.4550813e-06 -6.0281449e-06 4.2862545e-06 -344.73479 0 1693900 -344.73479 -344.73479 -1.9830919e-08 4.4069797e-08 2.4061181e-07 -3.4417436e-07 -344.73479 0 1693951 -344.73479 -344.73479 -8.9553224e-09 -7.5181487e-09 -6.5098213e-09 -1.2837997e-08 -344.73479 0 Loop time of 17.7008 on 1 procs for 832 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -344.732929433 -344.734790236 -344.734790236 Force two-norm initial, final = 0.905519 2.51233e-11 Force max component initial, final = 0.642932 1.5753e-11 Final line search alpha, max atom move = 1 1.5753e-11 Iterations, force evaluations = 832 1664 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.037 | 16.037 | 16.037 | 0.0 | 90.60 Neigh | 0.37117 | 0.37117 | 0.37117 | 0.0 | 2.10 Comm | 0.36255 | 0.36255 | 0.36255 | 0.0 | 2.05 Output | 0.00034165 | 0.00034165 | 0.00034165 | 0.0 | 0.00 Modify | 0.0019729 | 0.0019729 | 0.0019729 | 0.0 | 0.01 Other | | 0.9273 | | | 5.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5878 ave 5878 max 5878 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35894 ave 35894 max 35894 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35894 Ave neighs/atom = 309.431 Neighbor list builds = 71 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 : 1693951 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1693951 -344.80855 -344.80855 -113.56755 449.4901 -295.20623 -494.98653 -344.80855 0 1694000 -344.81021 -344.81021 -5.9998297 -54.973742 7.6010005 29.373252 -344.81021 0 1694100 -344.81029 -344.81029 0.6232895 8.948363 -4.9987489 -2.0797456 -344.81029 0 1694200 -344.81029 -344.81029 -1.1560901 -1.4657238 -0.34176723 -1.6607793 -344.81029 0 1694300 -344.81029 -344.81029 0.037258662 0.066021893 0.030833798 0.014920295 -344.81029 0 1694357 -344.81029 -344.81029 0.0154642 -0.10166103 0.087510335 0.060543291 -344.81029 0 Loop time of 9.28496 on 1 procs for 406 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -344.808547427 -344.810294953 -344.810294953 Force two-norm initial, final = 0.91446 0.000181012 Force max component initial, final = 0.607227 0.000124658 Final line search alpha, max atom move = 1 0.000124658 Iterations, force evaluations = 406 812 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.7463 | 7.7463 | 7.7463 | 0.0 | 83.43 Neigh | 0.92295 | 0.92295 | 0.92295 | 0.0 | 9.94 Comm | 0.17002 | 0.17002 | 0.17002 | 0.0 | 1.83 Output | 0.00016832 | 0.00016832 | 0.00016832 | 0.0 | 0.00 Modify | 0.0010076 | 0.0010076 | 0.0010076 | 0.0 | 0.01 Other | | 0.4446 | | | 4.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5878 ave 5878 max 5878 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35878 ave 35878 max 35878 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35878 Ave neighs/atom = 309.293 Neighbor list builds = 126 Dangerous builds = 76 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1694357 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1694357 -344.87187 -344.87187 -92.316142 454.09336 -320.4402 -410.60159 -344.87187 0 1694400 -344.8731 -344.8731 -19.051322 13.101281 -10.465699 -59.789548 -344.8731 0 1694500 -344.87315 -344.87315 -0.024087178 0.51271979 -0.13102698 -0.45395435 -344.87315 0 1694600 -344.87315 -344.87315 0.13249908 0.42600788 0.011999628 -0.040510257 -344.87315 0 1694700 -344.87315 -344.87315 0.30890237 0.263907 0.36524367 0.29755643 -344.87315 0 1694800 -344.87315 -344.87315 -0.0001418719 0.00031371883 0.00069970129 -0.0014390358 -344.87315 0 1694810 -344.87315 -344.87315 -0.0015662509 -0.0012971445 -0.0012537536 -0.0021478546 -344.87315 0 Loop time of 9.79076 on 1 procs for 453 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -344.871874155 -344.873154714 -344.873154714 Force two-norm initial, final = 0.86087 4.62224e-06 Force max component initial, final = 0.556993 2.63483e-06 Final line search alpha, max atom move = 1 2.63483e-06 Iterations, force evaluations = 453 906 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.6356 | 8.6356 | 8.6356 | 0.0 | 88.20 Neigh | 0.35043 | 0.35043 | 0.35043 | 0.0 | 3.58 Comm | 0.19612 | 0.19612 | 0.19612 | 0.0 | 2.00 Output | 0.00020981 | 0.00020981 | 0.00020981 | 0.0 | 0.00 Modify | 0.00107 | 0.00107 | 0.00107 | 0.0 | 0.01 Other | | 0.6073 | | | 6.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5878 ave 5878 max 5878 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35882 ave 35882 max 35882 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35882 Ave neighs/atom = 309.328 Neighbor list builds = 60 Dangerous builds = 35 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1694810 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1694810 -344.91217 -344.91217 -63.033281 432.05478 -352.80435 -268.35027 -344.91217 0 1694900 -344.9128 -344.9128 7.4267385 4.189262 13.82426 4.2666938 -344.9128 0 1695000 -344.91281 -344.91281 1.0591638 3.5303836 1.7101622 -2.0630543 -344.91281 0 1695100 -344.91281 -344.91281 -0.13267366 -0.46298083 -0.35748367 0.42244352 -344.91281 0 1695200 -344.91281 -344.91281 -0.64544353 -0.30395425 -0.43566715 -1.1967092 -344.91281 0 1695300 -344.91281 -344.91281 -0.032382169 -0.088476048 -0.075536058 0.066865598 -344.91281 0 1695400 -344.91281 -344.91281 -0.013154873 -0.017031126 -0.030894906 0.0084614122 -344.91281 0 1695500 -344.91281 -344.91281 -0.013761316 -0.022596416 0.0018864997 -0.020574033 -344.91281 0 1695600 -344.91281 -344.91281 -0.0011856374 -0.0010781248 -0.001182819 -0.0012959685 -344.91281 0 1695700 -344.91281 -344.91281 4.0229915e-08 5.1822831e-08 -5.0013722e-08 1.1888064e-07 -344.91281 0 1695800 -344.91281 -344.91281 2.0052522e-08 3.6358573e-08 -3.2681218e-08 5.6480213e-08 -344.91281 0 1695831 -344.91281 -344.91281 1.2040691e-08 4.4835825e-09 2.5776659e-08 5.8618296e-09 -344.91281 0 Loop time of 21.9806 on 1 procs for 1021 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -344.912172965 -344.912811104 -344.912811104 Force two-norm initial, final = 0.765508 3.38464e-11 Force max component initial, final = 0.529908 3.16209e-11 Final line search alpha, max atom move = 1 3.16209e-11 Iterations, force evaluations = 1021 2042 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.665 | 19.665 | 19.665 | 0.0 | 89.47 Neigh | 0.85631 | 0.85631 | 0.85631 | 0.0 | 3.90 Comm | 0.2937 | 0.2937 | 0.2937 | 0.0 | 1.34 Output | 0.00041556 | 0.00041556 | 0.00041556 | 0.0 | 0.00 Modify | 0.022691 | 0.022691 | 0.022691 | 0.0 | 0.10 Other | | 1.142 | | | 5.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5869 ave 5869 max 5869 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35870 ave 35870 max 35870 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35870 Ave neighs/atom = 309.224 Neighbor list builds = 128 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 : 1695831 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1695831 -344.91934 -344.91934 -13.848534 355.33262 -345.41503 -51.463194 -344.91934 0 1695900 -344.91951 -344.91951 -6.8202724 -5.8604133 -7.686277 -6.9141271 -344.91951 0 1696000 -344.91951 -344.91951 -1.494716 -0.9649768 -0.40770453 -3.1114668 -344.91951 0 1696100 -344.91951 -344.91951 -0.30085071 1.0397943 -0.82659605 -1.1157503 -344.91951 0 1696200 -344.91951 -344.91951 -0.0032556035 -0.0038874498 -0.013724554 0.007845193 -344.91951 0 1696300 -344.91951 -344.91951 0.00090853164 0.0056042499 0.0037372441 -0.0066158992 -344.91951 0 1696312 -344.91951 -344.91951 0.00014087253 -0.000418184 0.0012929115 -0.00045210987 -344.91951 0 Loop time of 10.1446 on 1 procs for 481 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -344.919344349 -344.919510607 -344.919510607 Force two-norm initial, final = 0.611798 1.76496e-06 Force max component initial, final = 0.435781 1.58601e-06 Final line search alpha, max atom move = 1 1.58601e-06 Iterations, force evaluations = 481 962 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.3323 | 9.3323 | 9.3323 | 0.0 | 91.99 Neigh | 0.19105 | 0.19105 | 0.19105 | 0.0 | 1.88 Comm | 0.20698 | 0.20698 | 0.20698 | 0.0 | 2.04 Output | 0.000247 | 0.000247 | 0.000247 | 0.0 | 0.00 Modify | 0.0011671 | 0.0011671 | 0.0011671 | 0.0 | 0.01 Other | | 0.4129 | | | 4.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5878 ave 5878 max 5878 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35862 ave 35862 max 35862 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35862 Ave neighs/atom = 309.155 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 : 1696312 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1696312 -344.886 -344.886 47.196244 253.86572 -324.94188 212.66489 -344.886 0 1696400 -344.88642 -344.88642 -0.81999289 -2.3063966 2.4088888 -2.5624708 -344.88642 0 1696500 -344.88642 -344.88642 2.0880262 0.77477435 1.1040373 4.3852669 -344.88642 0 1696600 -344.88642 -344.88642 -0.45683273 -0.062275611 0.12570738 -1.43393 -344.88642 0 1696700 -344.88642 -344.88642 0.20631649 -0.035658294 0.48476108 0.16984668 -344.88642 0 1696800 -344.88642 -344.88642 0.22643489 0.098213228 0.386826 0.19426545 -344.88642 0 1696900 -344.88642 -344.88642 0.073056033 0.059834816 0.1269612 0.032372085 -344.88642 0 1697000 -344.88642 -344.88642 0.020626821 0.0063064724 0.069071917 -0.013497927 -344.88642 0 1697054 -344.88642 -344.88642 -0.002178348 -0.0012480953 -0.0012747404 -0.0040122082 -344.88642 0 Loop time of 15.6196 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 = -344.886002559 -344.886424421 -344.886424421 Force two-norm initial, final = 0.57524 5.78759e-06 Force max component initial, final = 0.398502 4.92025e-06 Final line search alpha, max atom move = 1 4.92025e-06 Iterations, force evaluations = 742 1484 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.234 | 14.234 | 14.234 | 0.0 | 91.13 Neigh | 0.33491 | 0.33491 | 0.33491 | 0.0 | 2.14 Comm | 0.26904 | 0.26904 | 0.26904 | 0.0 | 1.72 Output | 0.00029516 | 0.00029516 | 0.00029516 | 0.0 | 0.00 Modify | 0.001802 | 0.001802 | 0.001802 | 0.0 | 0.01 Other | | 0.7799 | | | 4.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5879 ave 5879 max 5879 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35870 ave 35870 max 35870 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35870 Ave neighs/atom = 309.224 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 : 1697054 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1697054 -344.81008 -344.81008 116.83413 134.39109 -289.73733 505.84863 -344.81008 0 1697100 -344.8117 -344.8117 0.30126317 20.350265 -19.204459 -0.24201697 -344.8117 0 1697200 -344.81178 -344.81178 -1.8858625 -1.3833106 -3.4478968 -0.82638007 -344.81178 0 1697300 -344.81178 -344.81178 0.41595037 1.2489461 2.8194933 -2.8205883 -344.81178 0 1697400 -344.81178 -344.81178 -1.1461062 -0.75308682 -0.8722174 -1.8130143 -344.81178 0 1697500 -344.81178 -344.81178 -0.001186347 0.1321618 0.11262451 -0.24834535 -344.81178 0 1697600 -344.81178 -344.81178 0.0049343756 0.0031281406 -3.950216e-05 0.011714488 -344.81178 0 1697700 -344.81178 -344.81178 0.016981272 0.014134089 0.018038438 0.018771289 -344.81178 0 1697800 -344.81178 -344.81178 3.1972254e-06 -7.0016451e-05 7.4038833e-05 5.5692942e-06 -344.81178 0 1697900 -344.81178 -344.81178 -1.6387524e-07 -1.2081146e-07 -1.1567689e-07 -2.5513735e-07 -344.81178 0 1697907 -344.81178 -344.81178 6.1291152e-09 -3.650234e-09 5.4036312e-09 1.6633949e-08 -344.81178 0 Loop time of 18.1973 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 = -344.810075777 -344.811784804 -344.811784804 Force two-norm initial, final = 0.757097 5.12505e-11 Force max component initial, final = 0.620395 2.03982e-11 Final line search alpha, max atom move = 1 2.03982e-11 Iterations, force evaluations = 853 1706 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.514 | 16.514 | 16.514 | 0.0 | 90.75 Neigh | 0.36788 | 0.36788 | 0.36788 | 0.0 | 2.02 Comm | 0.36438 | 0.36438 | 0.36438 | 0.0 | 2.00 Output | 0.00035954 | 0.00035954 | 0.00035954 | 0.0 | 0.00 Modify | 0.0018909 | 0.0018909 | 0.0018909 | 0.0 | 0.01 Other | | 0.9488 | | | 5.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5880 ave 5880 max 5880 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35878 ave 35878 max 35878 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35878 Ave neighs/atom = 309.293 Neighbor list builds = 68 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 : 1697907 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1697907 -344.69561 -344.69561 181.86714 6.4564618 -240.60346 779.74841 -344.69561 0 1698000 -344.69935 -344.69935 17.25056 32.377206 -6.9610731 26.335546 -344.69935 0 1698100 -344.69944 -344.69944 8.0117619 4.4242348 9.6151004 9.9959506 -344.69944 0 1698200 -344.69944 -344.69944 -1.4782465 -1.9585952 -0.92877482 -1.5473694 -344.69944 0 1698300 -344.69945 -344.69945 -0.4364365 -0.48443928 -0.84288737 0.018017157 -344.69945 0 1698400 -344.69945 -344.69945 -0.14541976 -0.22547746 0.09994187 -0.3107237 -344.69945 0 1698500 -344.69945 -344.69945 0.055689595 -0.0071689749 -0.01163635 0.18587411 -344.69945 0 1698600 -344.69945 -344.69945 -0.20218226 -0.10324099 -0.076647923 -0.42665786 -344.69945 0 1698700 -344.69945 -344.69945 0.14641406 0.20365397 0.23179885 0.0037893681 -344.69945 0 1698800 -344.69945 -344.69945 -0.029618478 -0.028406865 -0.075887081 0.015438513 -344.69945 0 1698900 -344.69945 -344.69945 0.00098512956 0.0048692392 0.00088533453 -0.002799185 -344.69945 0 1699000 -344.69945 -344.69945 2.7145171e-05 -5.0906917e-05 -1.9817085e-05 0.00015215951 -344.69945 0 1699060 -344.69945 -344.69945 1.1529195e-06 2.7696609e-06 3.9316446e-06 -3.242547e-06 -344.69945 0 Loop time of 25.0663 on 1 procs for 1153 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -344.695612735 -344.699445203 -344.699445203 Force two-norm initial, final = 1.04073 7.14091e-09 Force max component initial, final = 0.956436 4.82399e-09 Final line search alpha, max atom move = 1 4.82399e-09 Iterations, force evaluations = 1153 2306 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.101 | 22.101 | 22.101 | 0.0 | 88.17 Neigh | 1.122 | 1.122 | 1.122 | 0.0 | 4.48 Comm | 0.5006 | 0.5006 | 0.5006 | 0.0 | 2.00 Output | 0.00053072 | 0.00053072 | 0.00053072 | 0.0 | 0.00 Modify | 0.019206 | 0.019206 | 0.019206 | 0.0 | 0.08 Other | | 1.323 | | | 5.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5881 ave 5881 max 5881 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35858 ave 35858 max 35858 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35858 Ave neighs/atom = 309.121 Neighbor list builds = 158 Dangerous builds = 104 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1699060 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1699060 -344.55118 -344.55118 252.64897 -93.088483 -191.06395 1042.0994 -344.55118 0 1699100 -344.55707 -344.55707 -1.9389054 -6.8754237 11.061855 -10.003147 -344.55707 0 1699200 -344.5575 -344.5575 -0.50128707 1.1962909 0.65335415 -3.3535063 -344.5575 0 1699300 -344.55751 -344.55751 4.4092705 1.254633 8.7140315 3.259147 -344.55751 0 1699400 -344.55751 -344.55751 -1.1589925 -1.8151803 -1.5917526 -0.070044521 -344.55751 0 1699500 -344.55751 -344.55751 -0.0054151777 0.0045103176 -0.0056304226 -0.015125428 -344.55751 0 1699600 -344.55751 -344.55751 -0.0018358167 -0.0018056947 -0.0013040829 -0.0023976725 -344.55751 0 1699605 -344.55751 -344.55751 0.00092027492 0.00065547635 0.0010018575 0.0011034909 -344.55751 0 Loop time of 12.1821 on 1 procs for 545 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 = -344.551175503 -344.557511433 -344.557511433 Force two-norm initial, final = 1.35541 2.3888e-06 Force max component initial, final = 1.27847 1.35353e-06 Final line search alpha, max atom move = 1 1.35353e-06 Iterations, force evaluations = 545 1090 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.713 | 10.713 | 10.713 | 0.0 | 87.94 Neigh | 0.63979 | 0.63979 | 0.63979 | 0.0 | 5.25 Comm | 0.27133 | 0.27133 | 0.27133 | 0.0 | 2.23 Output | 0.00026608 | 0.00026608 | 0.00026608 | 0.0 | 0.00 Modify | 0.0013897 | 0.0013897 | 0.0013897 | 0.0 | 0.01 Other | | 0.5559 | | | 4.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5890 ave 5890 max 5890 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35862 ave 35862 max 35862 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35862 Ave neighs/atom = 309.155 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 : 1699605 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1699605 -344.3884 -344.3884 278.2787 -197.24834 -150.43518 1182.5196 -344.3884 0 1699700 -344.39648 -344.39648 -6.0653494 -21.846188 8.6752378 -5.0250977 -344.39648 0 1699800 -344.39653 -344.39653 -2.0470089 -4.9401057 1.5691837 -2.7701048 -344.39653 0 1699900 -344.39653 -344.39653 1.9089781 0.79460513 3.21235 1.7199791 -344.39653 0 1700000 -344.39653 -344.39653 1.1224159 1.1545999 -0.08798596 2.3006338 -344.39653 0 1700100 -344.39653 -344.39653 -0.77912294 -0.87129837 -0.99172472 -0.47434572 -344.39653 0 1700200 -344.39653 -344.39653 -0.014488263 -0.030061933 -0.018689188 0.0052863308 -344.39653 0 1700234 -344.39653 -344.39653 0.0015307639 0.0009289074 0.00086630633 0.002797078 -344.39653 0 Loop time of 14.7791 on 1 procs for 629 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 = -344.388402437 -344.396532533 -344.396532533 Force two-norm initial, final = 1.54114 5.2522e-06 Force max component initial, final = 1.45113 3.43176e-06 Final line search alpha, max atom move = 1 3.43176e-06 Iterations, force evaluations = 629 1258 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.719 | 12.719 | 12.719 | 0.0 | 86.06 Neigh | 0.8965 | 0.8965 | 0.8965 | 0.0 | 6.07 Comm | 0.30708 | 0.30708 | 0.30708 | 0.0 | 2.08 Output | 0.00026083 | 0.00026083 | 0.00026083 | 0.0 | 0.00 Modify | 0.021981 | 0.021981 | 0.021981 | 0.0 | 0.15 Other | | 0.8346 | | | 5.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5890 ave 5890 max 5890 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35822 ave 35822 max 35822 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35822 Ave neighs/atom = 308.81 Neighbor list builds = 130 Dangerous builds = 79 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1700234 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1700234 -344.2182 -344.2182 296.49302 -269.66139 -110.56841 1269.7089 -344.2182 0 1700300 -344.22707 -344.22707 40.884204 83.936541 69.806878 -31.090807 -344.22707 0 1700400 -344.22724 -344.22724 0.3201225 2.5789616 2.2941969 -3.912791 -344.22724 0 1700500 -344.22725 -344.22725 0.22720511 -0.12459004 -0.94962582 1.7558312 -344.22725 0 1700600 -344.22725 -344.22725 -0.58496321 -0.44140523 1.4830551 -2.7965395 -344.22725 0 1700700 -344.22725 -344.22725 0.97381348 -0.51852716 1.2071312 2.2328364 -344.22725 0 1700800 -344.22725 -344.22725 0.14838392 0.27270695 0.087338472 0.085106341 -344.22725 0 1700900 -344.22725 -344.22725 0.06232793 0.088743595 0.036125597 0.062114599 -344.22725 0 1701000 -344.22725 -344.22725 -0.0034280977 -0.010008329 0.0070362466 -0.0073122111 -344.22725 0 1701096 -344.22725 -344.22725 -0.0024253419 -0.0049321621 -0.00071367507 -0.0016301887 -344.22725 0 Loop time of 19.9147 on 1 procs for 862 steps with 116 atoms 97.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -344.218196796 -344.227249176 -344.227249176 Force two-norm initial, final = 1.66026 7.92785e-06 Force max component initial, final = 1.55861 6.05773e-06 Final line search alpha, max atom move = 1 6.05773e-06 Iterations, force evaluations = 862 1724 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.373 | 17.373 | 17.373 | 0.0 | 87.23 Neigh | 0.98529 | 0.98529 | 0.98529 | 0.0 | 4.95 Comm | 0.30862 | 0.30862 | 0.30862 | 0.0 | 1.55 Output | 0.00034666 | 0.00034666 | 0.00034666 | 0.0 | 0.00 Modify | 0.0021014 | 0.0021014 | 0.0021014 | 0.0 | 0.01 Other | | 1.246 | | | 6.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5898 ave 5898 max 5898 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35795 ave 35795 max 35795 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35795 Ave neighs/atom = 308.578 Neighbor list builds = 132 Dangerous builds = 77 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1701096 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1701096 -344.05003 -344.05003 300.23478 -311.31258 -73.102813 1285.1197 -344.05003 0 1701100 -344.05565 -344.05565 -807.14126 -608.87445 -1170.2025 -642.34682 -344.05565 0 1701200 -344.05896 -344.05896 -34.475353 -16.094423 -85.42221 -1.9094252 -344.05896 0 1701300 -344.05904 -344.05904 -0.74226378 -10.386594 0.95269362 7.2071091 -344.05904 0 1701400 -344.05905 -344.05905 -1.3484646 -2.6416846 -2.5279382 1.124229 -344.05905 0 1701500 -344.05905 -344.05905 -0.23871241 -0.26243111 0.31304835 -0.76675447 -344.05905 0 1701600 -344.05905 -344.05905 -0.10998513 -0.14767728 -0.11447208 -0.067806039 -344.05905 0 1701700 -344.05905 -344.05905 0.051921815 0.27177808 0.043915311 -0.15992794 -344.05905 0 1701800 -344.05905 -344.05905 0.034604113 -0.38507586 0.13284861 0.35603958 -344.05905 0 1701900 -344.05905 -344.05905 0.00050338562 0.00043746641 0.00048143964 0.00059125081 -344.05905 0 1702000 -344.05905 -344.05905 0.00014069065 0.00019326159 7.9006917e-05 0.00014980343 -344.05905 0 1702010 -344.05905 -344.05905 6.7399763e-05 0.00016908188 9.4922027e-05 -6.1804623e-05 -344.05905 0 Loop time of 21.3391 on 1 procs for 914 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 = -344.050033827 -344.059046635 -344.059046635 Force two-norm initial, final = 1.68633 2.75015e-07 Force max component initial, final = 1.57805 2.07741e-07 Final line search alpha, max atom move = 1 2.07741e-07 Iterations, force evaluations = 914 1828 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.514 | 18.514 | 18.514 | 0.0 | 86.76 Neigh | 1.1807 | 1.1807 | 1.1807 | 0.0 | 5.53 Comm | 0.45095 | 0.45095 | 0.45095 | 0.0 | 2.11 Output | 0.020757 | 0.020757 | 0.020757 | 0.0 | 0.10 Modify | 0.0023005 | 0.0023005 | 0.0023005 | 0.0 | 0.01 Other | | 1.171 | | | 5.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5890 ave 5890 max 5890 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35787 ave 35787 max 35787 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35787 Ave neighs/atom = 308.509 Neighbor list builds = 172 Dangerous builds = 108 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1702010 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1702010 -343.89155 -343.89155 282.87634 -338.20236 -48.196014 1235.0274 -343.89155 0 1702100 -343.89965 -343.89965 -0.53925161 38.95834 26.212377 -66.788472 -343.89965 0 1702200 -343.89968 -343.89968 -2.7952904 0.71170139 0.2770425 -9.374615 -343.89968 0 1702300 -343.89968 -343.89968 -0.47800136 -0.46194839 0.70375276 -1.6758085 -343.89968 0 1702400 -343.89968 -343.89968 0.22755324 0.020770368 0.3931856 0.26870375 -343.89968 0 1702500 -343.89968 -343.89968 -0.039322221 -0.24708511 -0.017113329 0.14623177 -343.89968 0 1702600 -343.89968 -343.89968 -0.056051221 -0.035355022 -0.060406867 -0.072391773 -343.89968 0 1702653 -343.89968 -343.89968 0.005626012 -0.0054599098 -0.0086723618 0.031010308 -343.89968 0 Loop time of 14.8568 on 1 procs for 643 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 = -343.891548741 -343.899684683 -343.899684683 Force two-norm initial, final = 1.63016 4.32628e-05 Force max component initial, final = 1.51707 3.80869e-05 Final line search alpha, max atom move = 1 3.80869e-05 Iterations, force evaluations = 643 1286 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.296 | 13.296 | 13.296 | 0.0 | 89.49 Neigh | 0.67711 | 0.67711 | 0.67711 | 0.0 | 4.56 Comm | 0.13947 | 0.13947 | 0.13947 | 0.0 | 0.94 Output | 0.00026083 | 0.00026083 | 0.00026083 | 0.0 | 0.00 Modify | 0.0017083 | 0.0017083 | 0.0017083 | 0.0 | 0.01 Other | | 0.7427 | | | 5.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5890 ave 5890 max 5890 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35803 ave 35803 max 35803 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35803 Ave neighs/atom = 308.647 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 : 1702653 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1702653 -343.74835 -343.74835 264.41298 -319.5935 -27.931631 1140.7641 -343.74835 0 1702700 -343.75482 -343.75482 -7.573073 -1.0379767 -42.623218 20.941976 -343.75482 0 1702800 -343.75516 -343.75516 -2.3762042 -0.92880604 -12.414892 6.215086 -343.75516 0 1702900 -343.75517 -343.75517 2.2448328 2.3396354 0.82385109 3.5710119 -343.75517 0 1703000 -343.75517 -343.75517 -0.69824509 -0.96193861 -0.83475816 -0.29803851 -343.75517 0 1703100 -343.75517 -343.75517 0.057677587 0.21849975 0.13434334 -0.17981032 -343.75517 0 1703200 -343.75517 -343.75517 -0.035050931 -0.49214777 -0.047392531 0.43438751 -343.75517 0 1703300 -343.75517 -343.75517 0.24505773 0.064436073 0.24758818 0.42314894 -343.75517 0 1703400 -343.75517 -343.75517 0.070999224 0.011932253 0.070027627 0.13103779 -343.75517 0 1703500 -343.75517 -343.75517 0.025628395 0.037894976 0.077984921 -0.038994711 -343.75517 0 1703600 -343.75517 -343.75517 0.037043925 0.12934707 -0.0053528948 -0.012862403 -343.75517 0 1703700 -343.75517 -343.75517 0.066738724 0.050079431 0.15500031 -0.0048635671 -343.75517 0 1703794 -343.75517 -343.75517 0.049049926 0.021143813 0.015928048 0.11007792 -343.75517 0 Loop time of 25.6398 on 1 procs for 1141 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 = -343.748351725 -343.755170246 -343.755170246 Force two-norm initial, final = 1.50642 0.000139553 Force max component initial, final = 1.40176 0.000135248 Final line search alpha, max atom move = 1 0.000135248 Iterations, force evaluations = 1141 2282 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.302 | 23.302 | 23.302 | 0.0 | 90.88 Neigh | 0.55382 | 0.55382 | 0.55382 | 0.0 | 2.16 Comm | 0.43891 | 0.43891 | 0.43891 | 0.0 | 1.71 Output | 0.00047779 | 0.00047779 | 0.00047779 | 0.0 | 0.00 Modify | 0.023486 | 0.023486 | 0.023486 | 0.0 | 0.09 Other | | 1.321 | | | 5.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5881 ave 5881 max 5881 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35796 ave 35796 max 35796 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35796 Ave neighs/atom = 308.586 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 : 1703794 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1703794 -343.62438 -343.62438 229.01061 -300.98792 -17.628882 1005.6486 -343.62438 0 1703800 -343.62779 -343.62779 58.341641 111.9162 5.034769 58.073952 -343.62779 0 1703900 -343.62955 -343.62955 0.033839253 1.8148148 -3.3390768 1.6257797 -343.62955 0 1704000 -343.62956 -343.62956 -2.2775438 -0.95372917 -2.4361493 -3.4427529 -343.62956 0 1704100 -343.62956 -343.62956 2.1538616 2.4010635 2.1364924 1.9240288 -343.62956 0 1704200 -343.62956 -343.62956 0.34187542 0.63319248 0.45283664 -0.060402871 -343.62956 0 1704300 -343.62956 -343.62956 0.48689354 0.75819022 0.065539628 0.63695078 -343.62956 0 1704400 -343.62956 -343.62956 -0.057393699 -0.22997218 0.20870733 -0.15091625 -343.62956 0 1704500 -343.62956 -343.62956 -0.097924754 -0.048289276 -0.14420893 -0.10127606 -343.62956 0 1704600 -343.62956 -343.62956 -0.14582297 -0.1855387 -0.20717955 -0.044750645 -343.62956 0 1704700 -343.62956 -343.62956 -0.11312295 -0.16282799 -0.063689472 -0.11285139 -343.62956 0 1704800 -343.62956 -343.62956 -0.13574286 -0.18686278 0.013974529 -0.23434033 -343.62956 0 1704900 -343.62956 -343.62956 0.0099697178 0.049341072 -0.061460185 0.042028266 -343.62956 0 1705000 -343.62956 -343.62956 0.024727705 0.052785659 0.01117572 0.010221737 -343.62956 0 1705050 -343.62956 -343.62956 -0.0037255511 -0.019593561 -0.026296712 0.03471362 -343.62956 0 Loop time of 28.3659 on 1 procs for 1256 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 = -343.624381315 -343.629556881 -343.629556881 Force two-norm initial, final = 1.33348 7.16423e-05 Force max component initial, final = 1.23615 4.26663e-05 Final line search alpha, max atom move = 1 4.26663e-05 Iterations, force evaluations = 1256 2512 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.637 | 25.637 | 25.637 | 0.0 | 90.38 Neigh | 0.89206 | 0.89206 | 0.89206 | 0.0 | 3.14 Comm | 0.55461 | 0.55461 | 0.55461 | 0.0 | 1.96 Output | 0.00060534 | 0.00060534 | 0.00060534 | 0.0 | 0.00 Modify | 0.0032144 | 0.0032144 | 0.0032144 | 0.0 | 0.01 Other | | 1.279 | | | 4.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5880 ave 5880 max 5880 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35775 ave 35775 max 35775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35775 Ave neighs/atom = 308.405 Neighbor list builds = 101 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 : 1705050 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1705050 -343.52174 -343.52174 188.52884 -249.34752 -8.064943 822.99897 -343.52174 0 1705100 -343.52517 -343.52517 42.984317 86.305038 31.728556 10.919356 -343.52517 0 1705200 -343.52529 -343.52529 0.0058523342 1.5233687 -3.7870969 2.2812851 -343.52529 0 1705300 -343.52529 -343.52529 -0.29813992 -1.0059086 -0.71492321 0.82641208 -343.52529 0 1705400 -343.52529 -343.52529 0.10491078 -0.07027941 0.055940081 0.32907166 -343.52529 0 1705500 -343.52529 -343.52529 0.11190985 0.16507491 0.080310999 0.09034364 -343.52529 0 1705600 -343.52529 -343.52529 0.0062009751 -0.0055875613 0.061568539 -0.037378053 -343.52529 0 1705700 -343.52529 -343.52529 0.0040518798 -0.016351972 0.028917342 -0.00040973058 -343.52529 0 1705706 -343.52529 -343.52529 0.0018689065 -0.014396432 0.014100933 0.0059022192 -343.52529 0 Loop time of 15.0597 on 1 procs for 656 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 = -343.521736167 -343.525288191 -343.525288191 Force two-norm initial, final = 1.09325 4.70986e-05 Force max component initial, final = 1.01193 1.77079e-05 Final line search alpha, max atom move = 1 1.77079e-05 Iterations, force evaluations = 656 1312 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.597 | 13.597 | 13.597 | 0.0 | 90.29 Neigh | 0.43392 | 0.43392 | 0.43392 | 0.0 | 2.88 Comm | 0.26512 | 0.26512 | 0.26512 | 0.0 | 1.76 Output | 0.016608 | 0.016608 | 0.016608 | 0.0 | 0.11 Modify | 0.0016627 | 0.0016627 | 0.0016627 | 0.0 | 0.01 Other | | 0.745 | | | 4.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5878 ave 5878 max 5878 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35738 ave 35738 max 35738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35738 Ave neighs/atom = 308.086 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 : 1705706 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1705706 -343.44212 -343.44212 141.84608 -199.96988 -9.3820463 634.89015 -343.44212 0 1705800 -343.44424 -343.44424 -0.068975822 -1.9029087 -8.2957292 9.9917104 -343.44424 0 1705900 -343.44425 -343.44425 0.78967722 0.60558736 0.79397573 0.96946858 -343.44425 0 1706000 -343.44425 -343.44425 0.61699412 1.0676672 0.64761639 0.13569873 -343.44425 0 1706100 -343.44425 -343.44425 0.33498983 0.39251127 0.0095638463 0.60289437 -343.44425 0 1706200 -343.44425 -343.44425 -0.058835611 -0.03389223 -0.12595525 -0.016659353 -343.44425 0 1706300 -343.44425 -343.44425 0.00024616664 0.002335537 -0.0011035714 -0.00049346571 -343.44425 0 1706400 -343.44425 -343.44425 9.427785e-05 4.9318601e-05 4.6686127e-05 0.00018682882 -343.44425 0 1706500 -343.44425 -343.44425 -2.2833811e-09 -5.8006254e-09 1.081876e-09 -2.1313938e-09 -343.44425 0 1706568 -343.44425 -343.44425 1.1885204e-08 4.9874008e-08 -2.4974053e-09 -1.1720991e-08 -343.44425 0 Loop time of 19.4736 on 1 procs for 862 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 = -343.442120991 -343.444254339 -343.444254339 Force two-norm initial, final = 0.846486 6.51481e-11 Force max component initial, final = 0.780834 6.1356e-11 Final line search alpha, max atom move = 1 6.1356e-11 Iterations, force evaluations = 862 1724 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.636 | 17.636 | 17.636 | 0.0 | 90.56 Neigh | 0.42595 | 0.42595 | 0.42595 | 0.0 | 2.19 Comm | 0.31018 | 0.31018 | 0.31018 | 0.0 | 1.59 Output | 0.00033617 | 0.00033617 | 0.00033617 | 0.0 | 0.00 Modify | 0.022497 | 0.022497 | 0.022497 | 0.0 | 0.12 Other | | 1.078 | | | 5.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5886 ave 5886 max 5886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35750 ave 35750 max 35750 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35750 Ave neighs/atom = 308.19 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 : 1706568 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1706568 -343.38651 -343.38651 105.67097 -135.85093 -3.3216043 456.18545 -343.38651 0 1706600 -343.38752 -343.38752 -6.5715159 -9.0623143 -1.4071133 -9.2451201 -343.38752 0 1706700 -343.38758 -343.38758 9.0755194 0.56894661 4.0061837 22.651428 -343.38758 0 1706800 -343.38758 -343.38758 1.1381631 0.85230836 2.0473641 0.51481699 -343.38758 0 1706900 -343.38758 -343.38758 -0.12833184 -0.10753461 -0.27254642 -0.0049144912 -343.38758 0 1707000 -343.38758 -343.38758 -0.15665178 -0.15468841 -0.19212938 -0.12313754 -343.38758 0 1707100 -343.38758 -343.38758 -0.050413638 -0.088363717 -0.12310979 0.060232589 -343.38758 0 1707200 -343.38758 -343.38758 0.011509654 -0.0020403667 -0.0089690167 0.045538345 -343.38758 0 1707300 -343.38758 -343.38758 0.0054352809 0.0089170962 0.0097206487 -0.0023319023 -343.38758 0 1707400 -343.38758 -343.38758 2.5884191e-05 8.961786e-05 -3.1124112e-05 1.9158827e-05 -343.38758 0 1707500 -343.38758 -343.38758 9.9753521e-08 9.7455179e-10 1.7007545e-07 1.2821056e-07 -343.38758 0 1707554 -343.38758 -343.38758 2.2724335e-09 3.4553051e-08 -2.4207625e-08 -3.5281262e-09 -343.38758 0 Loop time of 22.29 on 1 procs for 986 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 = -343.386511759 -343.387583915 -343.387583915 Force two-norm initial, final = 0.60456 1.86061e-10 Force max component initial, final = 0.561157 4.66608e-11 Final line search alpha, max atom move = 1 4.66608e-11 Iterations, force evaluations = 986 1972 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.273 | 20.273 | 20.273 | 0.0 | 90.95 Neigh | 0.49494 | 0.49494 | 0.49494 | 0.0 | 2.22 Comm | 0.33311 | 0.33311 | 0.33311 | 0.0 | 1.49 Output | 0.00042033 | 0.00042033 | 0.00042033 | 0.0 | 0.00 Modify | 0.0025175 | 0.0025175 | 0.0025175 | 0.0 | 0.01 Other | | 1.186 | | | 5.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5886 ave 5886 max 5886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35762 ave 35762 max 35762 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35762 Ave neighs/atom = 308.293 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 : 1707554 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1707554 -343.35557 -343.35557 40.480418 -89.894791 -10.104558 221.4406 -343.35557 0 1707600 -343.35588 -343.35588 14.825884 13.263513 8.0056654 23.208472 -343.35588 0 1707700 -343.35589 -343.35589 -0.26799723 -1.3296045 0.72582364 -0.20021081 -343.35589 0 1707800 -343.35589 -343.35589 -0.083344924 0.019646814 0.54085689 -0.81053848 -343.35589 0 1707900 -343.35589 -343.35589 0.14120061 -0.40910137 0.27154241 0.5611608 -343.35589 0 1708000 -343.35589 -343.35589 -0.11973576 -0.087336481 -0.067072702 -0.20479811 -343.35589 0 1708100 -343.35589 -343.35589 -0.018540643 0.005240178 0.022974312 -0.08383642 -343.35589 0 1708200 -343.35589 -343.35589 -0.027269529 -0.009458556 -0.0033356124 -0.069014417 -343.35589 0 1708297 -343.35589 -343.35589 0.014111827 0.031629938 0.024416501 -0.013710958 -343.35589 0 Loop time of 16.62 on 1 procs for 743 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 = -343.355571862 -343.355887119 -343.355887119 Force two-norm initial, final = 0.306001 5.23362e-05 Force max component initial, final = 0.272437 3.89181e-05 Final line search alpha, max atom move = 1 3.89181e-05 Iterations, force evaluations = 743 1486 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.973 | 14.973 | 14.973 | 0.0 | 90.09 Neigh | 0.36371 | 0.36371 | 0.36371 | 0.0 | 2.19 Comm | 0.29797 | 0.29797 | 0.29797 | 0.0 | 1.79 Output | 0.020676 | 0.020676 | 0.020676 | 0.0 | 0.12 Modify | 0.0018368 | 0.0018368 | 0.0018368 | 0.0 | 0.01 Other | | 0.9632 | | | 5.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5886 ave 5886 max 5886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35766 ave 35766 max 35766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35766 Ave neighs/atom = 308.328 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 : 1708297 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1708297 -343.34949 -343.34949 15.601304 -14.013872 0.24407615 60.573708 -343.34949 0 1708300 -343.3495 -343.3495 4.0637595 -5.9532033 -72.429042 90.573524 -343.3495 0 1708400 -343.34953 -343.34953 -1.3103098 -0.43632797 -0.41501187 -3.0795895 -343.34953 0 1708500 -343.34953 -343.34953 -1.2462579 -0.71517682 0.37272903 -3.3963259 -343.34953 0 1708600 -343.34953 -343.34953 -0.75941937 -0.95098761 -0.94345179 -0.38381871 -343.34953 0 1708700 -343.34953 -343.34953 0.59962556 0.52901236 0.49427178 0.77559254 -343.34953 0 1708800 -343.34953 -343.34953 -0.30185754 -0.012580157 -0.14606277 -0.74692967 -343.34953 0 1708900 -343.34953 -343.34953 0.013198079 0.071498255 0.098581331 -0.13048535 -343.34953 0 1708998 -343.34953 -343.34953 0.059128998 0.023389566 0.026165014 0.12783241 -343.34953 0 Loop time of 15.504 on 1 procs for 701 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 = -343.349490904 -343.349532275 -343.349532275 Force two-norm initial, final = 0.0810497 0.000182632 Force max component initial, final = 0.0745284 0.000157282 Final line search alpha, max atom move = 1 0.000157282 Iterations, force evaluations = 701 1402 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.268 | 14.268 | 14.268 | 0.0 | 92.03 Neigh | 0.1262 | 0.1262 | 0.1262 | 0.0 | 0.81 Comm | 0.30364 | 0.30364 | 0.30364 | 0.0 | 1.96 Output | 0.00029302 | 0.00029302 | 0.00029302 | 0.0 | 0.00 Modify | 0.0016789 | 0.0016789 | 0.0016789 | 0.0 | 0.01 Other | | 0.8038 | | | 5.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5877 ave 5877 max 5877 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35770 ave 35770 max 35770 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35770 Ave neighs/atom = 308.362 Neighbor list builds = 20 Dangerous builds = 11 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1708998 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1708998 -343.36828 -343.36828 -44.718687 35.827947 -3.606057 -166.37795 -343.36828 0 1709000 -343.36829 -343.36829 -23.142695 -39.317016 -33.194266 3.0831982 -343.36829 0 1709100 -343.36841 -343.36841 -0.08628885 0.90947235 -0.38285522 -0.78548368 -343.36841 0 1709200 -343.36842 -343.36842 0.97601071 1.2604508 1.3206199 0.34696141 -343.36842 0 1709300 -343.36842 -343.36842 0.21584383 0.069507852 0.27955651 0.29846712 -343.36842 0 1709400 -343.36842 -343.36842 0.10634892 -0.091016538 0.33530002 0.074763283 -343.36842 0 1709500 -343.36842 -343.36842 0.0062814618 -0.057209437 0.023856704 0.052197118 -343.36842 0 1709600 -343.36842 -343.36842 -0.03490299 -0.041073057 -0.059636995 -0.0039989199 -343.36842 0 1709700 -343.36842 -343.36842 0.001171633 -0.0026420467 -0.015459273 0.021616219 -343.36842 0 Loop time of 15.7581 on 1 procs for 702 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 = -343.368278705 -343.368416939 -343.368416939 Force two-norm initial, final = 0.21583 4.70856e-05 Force max component initial, final = 0.204712 2.65967e-05 Final line search alpha, max atom move = 1 2.65967e-05 Iterations, force evaluations = 702 1404 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.427 | 14.427 | 14.427 | 0.0 | 91.56 Neigh | 0.32754 | 0.32754 | 0.32754 | 0.0 | 2.08 Comm | 0.24899 | 0.24899 | 0.24899 | 0.0 | 1.58 Output | 0.00029206 | 0.00029206 | 0.00029206 | 0.0 | 0.00 Modify | 0.0019467 | 0.0019467 | 0.0019467 | 0.0 | 0.01 Other | | 0.7518 | | | 4.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5877 ave 5877 max 5877 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35754 ave 35754 max 35754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35754 Ave neighs/atom = 308.224 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 : 1709700 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1709700 -343.41157 -343.41157 -80.037609 102.79156 -0.31080015 -342.59358 -343.41157 0 1709800 -343.4122 -343.4122 -11.696082 -15.69703 -14.379051 -5.0121643 -343.4122 0 1709900 -343.4122 -343.4122 0.49439926 1.0229568 0.86383636 -0.40359535 -343.4122 0 1710000 -343.41221 -343.41221 0.56228342 0.33367986 0.058182379 1.294988 -343.41221 0 1710100 -343.41221 -343.41221 0.0093569686 0.068690037 0.0032889627 -0.043908094 -343.41221 0 1710200 -343.41221 -343.41221 0.0020942457 0.015004671 0.019473432 -0.028195366 -343.41221 0 1710299 -343.41221 -343.41221 -0.0057588028 -0.0044131508 -0.012445903 -0.00041735409 -343.41221 0 Loop time of 13.5537 on 1 procs for 599 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 = -343.411571532 -343.41220538 -343.41220538 Force two-norm initial, final = 0.454465 2.10095e-05 Force max component initial, final = 0.421503 1.53113e-05 Final line search alpha, max atom move = 1 1.53113e-05 Iterations, force evaluations = 599 1198 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.165 | 12.165 | 12.165 | 0.0 | 89.75 Neigh | 0.47189 | 0.47189 | 0.47189 | 0.0 | 3.48 Comm | 0.27335 | 0.27335 | 0.27335 | 0.0 | 2.02 Output | 0.00022984 | 0.00022984 | 0.00022984 | 0.0 | 0.00 Modify | 0.0013514 | 0.0013514 | 0.0013514 | 0.0 | 0.01 Other | | 0.6419 | | | 4.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5869 ave 5869 max 5869 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35746 ave 35746 max 35746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35746 Ave neighs/atom = 308.155 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 : 1710299 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1710299 -343.479 -343.479 -122.17692 159.21444 1.7162885 -527.46149 -343.479 0 1710300 -343.4791 -343.4791 77.989021 104.69758 58.018781 71.2507 -343.4791 0 1710400 -343.4805 -343.4805 -3.9991428 4.0781741 -7.2085471 -8.8670553 -343.4805 0 1710500 -343.4805 -343.4805 -1.2996844 -2.0208569 -0.092270267 -1.7859262 -343.4805 0 1710600 -343.4805 -343.4805 -0.68016236 -0.36080444 0.55995136 -2.239634 -343.4805 0 1710700 -343.4805 -343.4805 0.37959989 0.59967014 0.32009175 0.21903779 -343.4805 0 1710800 -343.4805 -343.4805 0.18951069 0.035749694 0.15140091 0.38138145 -343.4805 0 1710900 -343.4805 -343.4805 0.22808861 0.21028753 0.15968019 0.31429812 -343.4805 0 1711000 -343.4805 -343.4805 0.1329393 0.17298091 0.13345212 0.092384857 -343.4805 0 1711100 -343.4805 -343.4805 -0.027327767 -0.051350459 -0.061949515 0.031316672 -343.4805 0 1711200 -343.4805 -343.4805 -0.002887258 -0.01175804 0.0079901544 -0.0048938889 -343.4805 0 1711294 -343.4805 -343.4805 -0.00071963339 0.00070504389 0.00025146351 -0.0031154076 -343.4805 0 Loop time of 22.3246 on 1 procs for 995 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 = -343.478996054 -343.480501944 -343.480501944 Force two-norm initial, final = 0.699839 5.13961e-06 Force max component initial, final = 0.648879 3.83268e-06 Final line search alpha, max atom move = 1 3.83268e-06 Iterations, force evaluations = 995 1990 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.179 | 20.179 | 20.179 | 0.0 | 90.39 Neigh | 0.53463 | 0.53463 | 0.53463 | 0.0 | 2.39 Comm | 0.53611 | 0.53611 | 0.53611 | 0.0 | 2.40 Output | 0.00037789 | 0.00037789 | 0.00037789 | 0.0 | 0.00 Modify | 0.01916 | 0.01916 | 0.01916 | 0.0 | 0.09 Other | | 1.055 | | | 4.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5871 ave 5871 max 5871 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35727 ave 35727 max 35727 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35727 Ave neighs/atom = 307.991 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 : 1711294 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1711294 -343.56989 -343.56989 -149.17978 225.88364 8.5435565 -681.96654 -343.56989 0 1711300 -343.57167 -343.57167 -131.53888 -105.34584 -265.52204 -23.748763 -343.57167 0 1711400 -343.57254 -343.57254 1.9247653 2.8665168 1.5119152 1.3958638 -343.57254 0 1711500 -343.57255 -343.57255 1.3184451 1.0994459 0.45301641 2.402873 -343.57255 0 1711600 -343.57255 -343.57255 0.88526838 0.23363653 0.48844843 1.9337202 -343.57255 0 1711700 -343.57255 -343.57255 -0.045377852 -0.1569476 0.18830017 -0.16748613 -343.57255 0 1711800 -343.57255 -343.57255 0.16102922 0.036753537 -0.0022786814 0.4486128 -343.57255 0 1711900 -343.57255 -343.57255 -0.018551853 -0.0051314408 -0.024926231 -0.025597886 -343.57255 0 1712000 -343.57255 -343.57255 0.019429478 0.019696342 0.019079802 0.01951229 -343.57255 0 1712031 -343.57255 -343.57255 0.00034722253 0.00028647258 0.00040709336 0.00034810165 -343.57255 0 Loop time of 16.8048 on 1 procs for 737 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 = -343.569890791 -343.572546941 -343.572546941 Force two-norm initial, final = 0.913357 1.51712e-06 Force max component initial, final = 0.838808 5.00637e-07 Final line search alpha, max atom move = 1 5.00637e-07 Iterations, force evaluations = 737 1474 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.976 | 14.976 | 14.976 | 0.0 | 89.12 Neigh | 0.62987 | 0.62987 | 0.62987 | 0.0 | 3.75 Comm | 0.33146 | 0.33146 | 0.33146 | 0.0 | 1.97 Output | 0.00032997 | 0.00032997 | 0.00032997 | 0.0 | 0.00 Modify | 0.0017016 | 0.0017016 | 0.0017016 | 0.0 | 0.01 Other | | 0.8651 | | | 5.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5872 ave 5872 max 5872 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35748 ave 35748 max 35748 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35748 Ave neighs/atom = 308.172 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 : 1712031 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1712031 -343.68309 -343.68309 -188.05743 265.64987 13.914552 -843.73671 -343.68309 0 1712100 -343.687 -343.687 -54.091708 -32.731842 -130.22514 0.68185726 -343.687 0 1712200 -343.68714 -343.68714 3.9227652 -1.0717285 1.8570701 10.982954 -343.68714 0 1712300 -343.68715 -343.68715 -1.6854253 -0.96990139 -1.6534686 -2.4329058 -343.68715 0 1712400 -343.68715 -343.68715 0.92137603 1.8319929 -0.3423276 1.2744627 -343.68715 0 1712500 -343.68715 -343.68715 -0.22445281 -0.3048478 -0.10695812 -0.2615525 -343.68715 0 1712600 -343.68715 -343.68715 -0.068650158 -0.076235169 0.0037103833 -0.13342569 -343.68715 0 1712700 -343.68715 -343.68715 -0.12302281 -0.16130368 -0.12920624 -0.078558506 -343.68715 0 1712800 -343.68715 -343.68715 -0.0053749394 0.061831463 -0.027597075 -0.050359206 -343.68715 0 1712900 -343.68715 -343.68715 0.021444815 0.015438074 0.027159333 0.021737038 -343.68715 0 1712939 -343.68715 -343.68715 -0.0011991785 -0.0041826327 -0.0029175453 0.0035026424 -343.68715 0 Loop time of 20.7843 on 1 procs for 908 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 = -343.683092135 -343.687148484 -343.687148484 Force two-norm initial, final = 1.12442 7.80354e-06 Force max component initial, final = 1.03755 5.14135e-06 Final line search alpha, max atom move = 1 5.14135e-06 Iterations, force evaluations = 908 1816 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.476 | 18.476 | 18.476 | 0.0 | 88.90 Neigh | 1.0017 | 1.0017 | 1.0017 | 0.0 | 4.82 Comm | 0.34336 | 0.34336 | 0.34336 | 0.0 | 1.65 Output | 0.00036383 | 0.00036383 | 0.00036383 | 0.0 | 0.00 Modify | 0.022427 | 0.022427 | 0.022427 | 0.0 | 0.11 Other | | 0.9402 | | | 4.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5881 ave 5881 max 5881 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35787 ave 35787 max 35787 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35787 Ave neighs/atom = 308.509 Neighbor list builds = 124 Dangerous builds = 77 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1712939 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1712939 -343.81662 -343.81662 -220.11873 297.09975 27.308776 -984.76471 -343.81662 0 1713000 -343.82193 -343.82193 -12.718178 83.58134 25.420577 -147.15645 -343.82193 0 1713100 -343.8222 -343.8222 0.44830551 9.3890896 -7.5885214 -0.45565165 -343.8222 0 1713200 -343.8222 -343.8222 0.3621566 0.67152465 -1.5980112 2.0129563 -343.8222 0 1713300 -343.82221 -343.82221 0.030028226 -0.23256496 -0.49904336 0.821693 -343.82221 0 1713400 -343.82221 -343.82221 0.23995005 0.41318508 0.30731705 -0.00065197657 -343.82221 0 1713500 -343.82221 -343.82221 -0.08599598 -0.011757998 -0.039697909 -0.20653203 -343.82221 0 1713600 -343.82221 -343.82221 0.0058174216 0.085064469 -0.033028058 -0.034584147 -343.82221 0 1713651 -343.82221 -343.82221 -0.0044525987 -0.051049202 0.052323114 -0.014631709 -343.82221 0 Loop time of 16.4782 on 1 procs for 712 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 = -343.816624447 -343.822207509 -343.822207509 Force two-norm initial, final = 1.30771 0.00010874 Force max component initial, final = 1.21066 6.43105e-05 Final line search alpha, max atom move = 1 6.43105e-05 Iterations, force evaluations = 712 1424 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.057 | 14.057 | 14.057 | 0.0 | 85.30 Neigh | 1.0965 | 1.0965 | 1.0965 | 0.0 | 6.65 Comm | 0.43349 | 0.43349 | 0.43349 | 0.0 | 2.63 Output | 0.00025535 | 0.00025535 | 0.00025535 | 0.0 | 0.00 Modify | 0.021917 | 0.021917 | 0.021917 | 0.0 | 0.13 Other | | 0.8693 | | | 5.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5881 ave 5881 max 5881 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35822 ave 35822 max 35822 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35822 Ave neighs/atom = 308.81 Neighbor list builds = 134 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 : 1713651 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1713651 -343.96744 -343.96744 -247.92872 302.76437 34.87087 -1081.4214 -343.96744 0 1713700 -343.97401 -343.97401 -31.440806 14.66673 -150.76296 41.773815 -343.97401 0 1713800 -343.97437 -343.97437 -1.3601043 -4.2308491 2.6634538 -2.5129177 -343.97437 0 1713900 -343.97439 -343.97439 -1.6383777 -7.0215806 -5.1892688 7.2957162 -343.97439 0 1714000 -343.97439 -343.97439 0.573038 0.38862618 0.30462432 1.0258635 -343.97439 0 1714100 -343.97439 -343.97439 -0.35080473 -0.71944175 0.10167837 -0.43465083 -343.97439 0 1714200 -343.97439 -343.97439 -0.058141068 -0.06024567 0.028767458 -0.14294499 -343.97439 0 1714300 -343.97439 -343.97439 -0.013568063 -0.0048108376 0.024070181 -0.059963531 -343.97439 0 1714400 -343.97439 -343.97439 0.00014898487 -0.0039980151 0.0047499657 -0.00030499604 -343.97439 0 1714500 -343.97439 -343.97439 2.9156313e-07 -5.0927395e-07 3.3057088e-07 1.0533925e-06 -343.97439 0 1714600 -343.97439 -343.97439 -1.0288765e-08 1.4392865e-08 1.4994476e-09 -4.6758608e-08 -343.97439 0 1714649 -343.97439 -343.97439 1.4913794e-09 7.1580223e-09 5.5715754e-08 -5.8399638e-08 -343.97439 0 Loop time of 22.5634 on 1 procs for 998 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 = -343.967435274 -343.97438709 -343.97438709 Force two-norm initial, final = 1.42945 1.00567e-10 Force max component initial, final = 1.32908 7.17827e-11 Final line search alpha, max atom move = 1 7.17827e-11 Iterations, force evaluations = 998 1996 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.076 | 20.076 | 20.076 | 0.0 | 88.98 Neigh | 0.81447 | 0.81447 | 0.81447 | 0.0 | 3.61 Comm | 0.46964 | 0.46964 | 0.46964 | 0.0 | 2.08 Output | 0.00036168 | 0.00036168 | 0.00036168 | 0.0 | 0.00 Modify | 0.039064 | 0.039064 | 0.039064 | 0.0 | 0.17 Other | | 1.164 | | | 5.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5873 ave 5873 max 5873 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35822 ave 35822 max 35822 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35822 Ave neighs/atom = 308.81 Neighbor list builds = 128 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 : 1714649 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1714649 -344.13068 -344.13068 -268.83659 298.54051 54.294613 -1159.3449 -344.13068 0 1714700 -344.13838 -344.13838 4.6047364 -54.498109 4.9296059 63.382713 -344.13838 0 1714800 -344.13875 -344.13875 13.914465 12.780615 13.171625 15.791154 -344.13875 0 1714900 -344.13875 -344.13875 -7.7811236 -6.7312681 -10.698853 -5.9132496 -344.13875 0 1715000 -344.13876 -344.13876 0.4259466 0.44114516 0.36777781 0.46891683 -344.13876 0 1715100 -344.13876 -344.13876 -0.019390734 0.045192433 -0.0093037915 -0.094060845 -344.13876 0 1715200 -344.13876 -344.13876 0.0052843128 -0.02365075 -0.0027053858 0.042209075 -344.13876 0 1715264 -344.13876 -344.13876 -0.0045149616 -0.0062983767 -0.004839916 -0.0024065921 -344.13876 0 Loop time of 14.3702 on 1 procs for 615 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 = -344.130683435 -344.13875641 -344.13875641 Force two-norm initial, final = 1.52462 1.02097e-05 Force max component initial, final = 1.42438 7.73385e-06 Final line search alpha, max atom move = 1 7.73385e-06 Iterations, force evaluations = 615 1230 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.521 | 12.521 | 12.521 | 0.0 | 87.13 Neigh | 0.9221 | 0.9221 | 0.9221 | 0.0 | 6.42 Comm | 0.24076 | 0.24076 | 0.24076 | 0.0 | 1.68 Output | 0.00022078 | 0.00022078 | 0.00022078 | 0.0 | 0.00 Modify | 0.0014009 | 0.0014009 | 0.0014009 | 0.0 | 0.01 Other | | 0.6846 | | | 4.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5881 ave 5881 max 5881 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35822 ave 35822 max 35822 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35822 Ave neighs/atom = 308.81 Neighbor list builds = 130 Dangerous builds = 76 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1715264 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1715264 -344.29992 -344.29992 -274.07174 268.38497 85.008051 -1175.6082 -344.29992 0 1715300 -344.30744 -344.30744 -52.902432 -72.437236 41.729292 -127.99935 -344.30744 0 1715400 -344.30838 -344.30838 -44.703597 -95.097664 -46.377356 7.3642287 -344.30838 0 1715500 -344.30844 -344.30844 -1.8100451 -0.5690929 2.6665782 -7.5276207 -344.30844 0 1715600 -344.30845 -344.30845 0.9276106 -0.84754292 2.3442655 1.2861092 -344.30845 0 1715700 -344.30845 -344.30845 -0.17030049 -0.17820435 -0.13947282 -0.1932243 -344.30845 0 1715758 -344.30845 -344.30845 0.0036979262 0.030097061 -0.020970937 0.0019676549 -344.30845 0 Loop time of 11.9575 on 1 procs for 494 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 = -344.299916747 -344.308447072 -344.308447072 Force two-norm initial, final = 1.53915 5.39707e-05 Force max component initial, final = 1.44386 3.69436e-05 Final line search alpha, max atom move = 1 3.69436e-05 Iterations, force evaluations = 494 988 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.6588 | 9.6588 | 9.6588 | 0.0 | 80.78 Neigh | 1.352 | 1.352 | 1.352 | 0.0 | 11.31 Comm | 0.26223 | 0.26223 | 0.26223 | 0.0 | 2.19 Output | 0.00021482 | 0.00021482 | 0.00021482 | 0.0 | 0.00 Modify | 0.021488 | 0.021488 | 0.021488 | 0.0 | 0.18 Other | | 0.6628 | | | 5.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5881 ave 5881 max 5881 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35838 ave 35838 max 35838 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35838 Ave neighs/atom = 308.948 Neighbor list builds = 171 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 : 1715758 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1715758 -344.46668 -344.46668 -263.83279 218.94335 122.82306 -1133.2648 -344.46668 0 1715800 -344.47425 -344.47425 16.89948 3.6358194 -30.806347 77.868967 -344.47425 0 1715900 -344.4748 -344.4748 -7.3508486 -17.096445 10.580412 -15.536512 -344.4748 0 1716000 -344.47482 -344.47482 -2.8103461 -6.5768294 -1.7975035 -0.056705514 -344.47482 0 1716100 -344.47482 -344.47482 -0.6282386 -3.7933115 1.3190563 0.58953946 -344.47482 0 1716200 -344.47482 -344.47482 -0.082448293 -0.19155647 -0.18241011 0.1266217 -344.47482 0 1716300 -344.47482 -344.47482 0.00045879108 0.00010223873 -0.00016246972 0.0014366042 -344.47482 0 1716400 -344.47482 -344.47482 0.00028436848 4.9446771e-05 0.00043893177 0.0003647269 -344.47482 0 1716500 -344.47482 -344.47482 -3.9719808e-07 -8.6219896e-07 1.626374e-07 -4.9203267e-07 -344.47482 0 1716581 -344.47482 -344.47482 -5.5696472e-08 8.0029274e-09 -2.5193111e-07 7.683877e-08 -344.47482 0 Loop time of 19.3389 on 1 procs for 823 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 = -344.466683284 -344.474821033 -344.474821033 Force two-norm initial, final = 1.47909 3.25369e-10 Force max component initial, final = 1.39137 3.09215e-10 Final line search alpha, max atom move = 1 3.09215e-10 Iterations, force evaluations = 823 1646 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.642 | 16.642 | 16.642 | 0.0 | 86.06 Neigh | 1.3948 | 1.3948 | 1.3948 | 0.0 | 7.21 Comm | 0.40205 | 0.40205 | 0.40205 | 0.0 | 2.08 Output | 0.00032401 | 0.00032401 | 0.00032401 | 0.0 | 0.00 Modify | 0.0018134 | 0.0018134 | 0.0018134 | 0.0 | 0.01 Other | | 0.8978 | | | 4.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5881 ave 5881 max 5881 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35858 ave 35858 max 35858 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35858 Ave neighs/atom = 309.121 Neighbor list builds = 188 Dangerous builds = 133 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1716581 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1716581 -344.6208 -344.6208 -249.08443 130.63923 153.53781 -1031.4303 -344.6208 0 1716600 -344.6267 -344.6267 36.081316 16.028173 44.950351 47.265425 -344.6267 0 1716700 -344.62766 -344.62766 -5.5609252 -8.4185242 -11.798667 3.5344158 -344.62766 0 1716800 -344.62768 -344.62768 -1.6067369 -4.5114973 0.060496532 -0.36921003 -344.62768 0 1716900 -344.62768 -344.62768 0.50572487 0.37202071 -0.072924959 1.2180789 -344.62768 0 1717000 -344.62768 -344.62768 -0.00066042884 0.090001926 0.022157159 -0.11414037 -344.62768 0 1717020 -344.62768 -344.62768 -0.05159499 -0.099369015 -0.045513147 -0.0099028091 -344.62768 0 Loop time of 10.2398 on 1 procs for 439 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 = -344.620801871 -344.62768047 -344.62768047 Force two-norm initial, final = 1.3402 0.000142038 Force max component initial, final = 1.26594 0.000121907 Final line search alpha, max atom move = 1 0.000121907 Iterations, force evaluations = 439 878 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.6226 | 8.6226 | 8.6226 | 0.0 | 84.21 Neigh | 0.78731 | 0.78731 | 0.78731 | 0.0 | 7.69 Comm | 0.2161 | 0.2161 | 0.2161 | 0.0 | 2.11 Output | 0.00016594 | 0.00016594 | 0.00016594 | 0.0 | 0.00 Modify | 0.00096464 | 0.00096464 | 0.00096464 | 0.0 | 0.01 Other | | 0.6126 | | | 5.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5879 ave 5879 max 5879 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35878 ave 35878 max 35878 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35878 Ave neighs/atom = 309.293 Neighbor list builds = 112 Dangerous builds = 68 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1717020 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1717020 -344.7513 -344.7513 -216.32291 27.218179 195.77116 -871.95806 -344.7513 0 1717100 -344.7561 -344.7561 5.7787301 -9.81801 29.928907 -2.7747064 -344.7561 0 1717200 -344.75622 -344.75622 -4.7838453 -3.6537078 8.028658 -18.726486 -344.75622 0 1717300 -344.75623 -344.75623 0.27277322 0.37593369 0.36201835 0.080367635 -344.75623 0 1717400 -344.75623 -344.75623 0.027435063 0.67211157 -0.9152388 0.32543242 -344.75623 0 1717500 -344.75623 -344.75623 -0.090295432 -0.23645185 0.048376431 -0.082810874 -344.75623 0 1717573 -344.75623 -344.75623 0.00090665545 0.0037473433 0.010294224 -0.011321601 -344.75623 0 Loop time of 12.9005 on 1 procs for 553 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 = -344.751304364 -344.756226161 -344.756226161 Force two-norm initial, final = 1.13916 2.10648e-05 Force max component initial, final = 1.0699 1.38941e-05 Final line search alpha, max atom move = 1 1.38941e-05 Iterations, force evaluations = 553 1106 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.2 | 11.2 | 11.2 | 0.0 | 86.82 Neigh | 0.69102 | 0.69102 | 0.69102 | 0.0 | 5.36 Comm | 0.2759 | 0.2759 | 0.2759 | 0.0 | 2.14 Output | 0.00020194 | 0.00020194 | 0.00020194 | 0.0 | 0.00 Modify | 0.017669 | 0.017669 | 0.017669 | 0.0 | 0.14 Other | | 0.7153 | | | 5.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5878 ave 5878 max 5878 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35922 ave 35922 max 35922 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35922 Ave neighs/atom = 309.672 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 : 1717573 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1717573 -344.84801 -344.84801 -151.69817 -72.383771 250.57923 -633.28997 -344.84801 0 1717600 -344.85045 -344.85045 -111.59829 -6.9669852 -195.74616 -132.08172 -344.85045 0 1717700 -344.85067 -344.85067 35.065124 61.676479 -0.87609551 44.394988 -344.85067 0 1717800 -344.85069 -344.85069 0.45605912 0.28960979 0.38482903 0.69373854 -344.85069 0 1717900 -344.85069 -344.85069 -0.13368974 0.16579066 -0.31472431 -0.25213559 -344.85069 0 1718000 -344.85069 -344.85069 0.058082291 0.089538459 0.2135107 -0.12880229 -344.85069 0 1718100 -344.85069 -344.85069 -0.0040082869 0.00088700323 0.0094537424 -0.022365606 -344.85069 0 1718200 -344.85069 -344.85069 0.014065489 0.036113785 0.069149312 -0.063066631 -344.85069 0 1718300 -344.85069 -344.85069 -0.019095172 -0.11024241 0.043535196 0.0094217005 -344.85069 0 1718400 -344.85069 -344.85069 -6.135898e-05 -5.1983254e-05 -6.0555115e-05 -7.1538573e-05 -344.85069 0 1718438 -344.85069 -344.85069 -4.4217664e-07 -2.1876188e-06 -2.5299494e-06 3.3910383e-06 -344.85069 0 Loop time of 20.1274 on 1 procs for 865 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 = -344.848008723 -344.850687622 -344.850687622 Force two-norm initial, final = 0.870247 9.82937e-09 Force max component initial, final = 0.776867 4.16043e-09 Final line search alpha, max atom move = 1 4.16043e-09 Iterations, force evaluations = 865 1730 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.442 | 17.442 | 17.442 | 0.0 | 86.66 Neigh | 1.2073 | 1.2073 | 1.2073 | 0.0 | 6.00 Comm | 0.36567 | 0.36567 | 0.36567 | 0.0 | 1.82 Output | 0.00040436 | 0.00040436 | 0.00040436 | 0.0 | 0.00 Modify | 0.0022922 | 0.0022922 | 0.0022922 | 0.0 | 0.01 Other | | 1.11 | | | 5.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5886 ave 5886 max 5886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35926 ave 35926 max 35926 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35926 Ave neighs/atom = 309.707 Neighbor list builds = 158 Dangerous builds = 99 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1718438 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1718438 -344.90399 -344.90399 -81.688102 -191.71706 299.3746 -352.72185 -344.90399 0 1718500 -344.90489 -344.90489 0.47704989 -36.822925 22.526795 15.727279 -344.90489 0 1718600 -344.90492 -344.90492 3.6831141 3.4914951 3.1949873 4.36286 -344.90492 0 1718700 -344.90492 -344.90492 1.4073115 -0.022327236 1.1287544 3.1155072 -344.90492 0 1718800 -344.90492 -344.90492 0.14689712 0.15368526 0.15085838 0.13614773 -344.90492 0 1718857 -344.90492 -344.90492 -0.022512221 -0.060301895 -0.0050015562 -0.0022332109 -344.90492 0 Loop time of 9.32523 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 = -344.903994879 -344.90492221 -344.90492221 Force two-norm initial, final = 0.628303 9.24337e-05 Force max component initial, final = 0.43262 7.39639e-05 Final line search alpha, max atom move = 1 7.39639e-05 Iterations, force evaluations = 419 838 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.1118 | 8.1118 | 8.1118 | 0.0 | 86.99 Neigh | 0.52734 | 0.52734 | 0.52734 | 0.0 | 5.66 Comm | 0.25349 | 0.25349 | 0.25349 | 0.0 | 2.72 Output | 0.000175 | 0.000175 | 0.000175 | 0.0 | 0.00 Modify | 0.0010846 | 0.0010846 | 0.0010846 | 0.0 | 0.01 Other | | 0.4313 | | | 4.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5886 ave 5886 max 5886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35970 ave 35970 max 35970 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35970 Ave neighs/atom = 310.086 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 : 1718857 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1718857 -344.91774 -344.91774 -19.720947 -313.11715 327.47544 -73.521139 -344.91774 0 1718900 -344.91791 -344.91791 0.077332867 1.5002235 -4.4188766 3.1506518 -344.91791 0 1719000 -344.91791 -344.91791 2.2836165 2.6971114 1.6882059 2.4655322 -344.91791 0 1719100 -344.91792 -344.91792 -0.13844978 0.93334283 0.59266609 -1.9413583 -344.91792 0 1719200 -344.91792 -344.91792 0.32926546 0.17511222 0.34872158 0.46396258 -344.91792 0 1719300 -344.91792 -344.91792 -0.019762949 0.018868734 -0.038271101 -0.039886479 -344.91792 0 1719377 -344.91792 -344.91792 0.001915304 0.0021381472 0.0022041142 0.0014036506 -344.91792 0 Loop time of 11.0461 on 1 procs for 520 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -344.917740586 -344.917916221 -344.917916221 Force two-norm initial, final = 0.564434 6.61667e-06 Force max component initial, final = 0.401621 2.70244e-06 Final line search alpha, max atom move = 1 2.70244e-06 Iterations, force evaluations = 520 1040 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.048 | 10.048 | 10.048 | 0.0 | 90.96 Neigh | 0.23465 | 0.23465 | 0.23465 | 0.0 | 2.12 Comm | 0.17814 | 0.17814 | 0.17814 | 0.0 | 1.61 Output | 0.00020909 | 0.00020909 | 0.00020909 | 0.0 | 0.00 Modify | 0.021612 | 0.021612 | 0.021612 | 0.0 | 0.20 Other | | 0.5637 | | | 5.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5886 ave 5886 max 5886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 36010 ave 36010 max 36010 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 36010 Ave neighs/atom = 310.431 Neighbor list builds = 34 Dangerous builds = 23 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1719377 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1719377 -344.89388 -344.89388 29.682808 -414.32603 348.05337 155.32109 -344.89388 0 1719400 -344.89419 -344.89419 -2.5435307 -3.5954964 -6.4677801 2.4326844 -344.89419 0 1719500 -344.89421 -344.89421 -5.8457333 -5.6812097 -2.1578145 -9.6981758 -344.89421 0 1719600 -344.89421 -344.89421 1.5043334 2.7042437 2.070717 -0.26196054 -344.89421 0 1719700 -344.89421 -344.89421 0.1231192 0.10266052 0.067651038 0.19904604 -344.89421 0 1719800 -344.89421 -344.89421 -0.050787384 -0.056865463 -0.051541168 -0.04395552 -344.89421 0 1719900 -344.89421 -344.89421 0.0012968444 0.006888798 -0.0010599006 -0.0019383643 -344.89421 0 1720000 -344.89421 -344.89421 1.7008513e-05 -1.5577757e-05 -1.6391702e-05 8.2994999e-05 -344.89421 0 1720100 -344.89421 -344.89421 1.107265e-06 1.2984144e-06 1.4174364e-06 6.0594424e-07 -344.89421 0 1720200 -344.89421 -344.89421 -3.4773471e-09 -4.4239487e-09 1.6773724e-09 -7.6854649e-09 -344.89421 0 1720218 -344.89421 -344.89421 5.7586374e-09 4.0515547e-09 4.8216309e-09 8.4027268e-09 -344.89421 0 Loop time of 17.6607 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 = -344.893881756 -344.894208862 -344.894208862 Force two-norm initial, final = 0.693335 1.57348e-11 Force max component initial, final = 0.508123 1.03045e-11 Final line search alpha, max atom move = 1 1.03045e-11 Iterations, force evaluations = 841 1682 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.156 | 16.156 | 16.156 | 0.0 | 91.48 Neigh | 0.22504 | 0.22504 | 0.22504 | 0.0 | 1.27 Comm | 0.29117 | 0.29117 | 0.29117 | 0.0 | 1.65 Output | 0.00036192 | 0.00036192 | 0.00036192 | 0.0 | 0.00 Modify | 0.0018134 | 0.0018134 | 0.0018134 | 0.0 | 0.01 Other | | 0.9864 | | | 5.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5886 ave 5886 max 5886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35998 ave 35998 max 35998 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35998 Ave neighs/atom = 310.328 Neighbor list builds = 36 Dangerous builds = 23 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1720218 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1720218 -344.94565 -344.94565 -84.600432 -0.50402054 90.012492 -343.30977 -344.94565 0 1720300 -344.94643 -344.94643 -1.6087553 -10.237154 -6.4193632 11.830251 -344.94643 0 1720400 -344.94645 -344.94645 3.9777185 1.1609709 4.7310136 6.041171 -344.94645 0 1720500 -344.94646 -344.94646 0.13104621 0.47548222 0.22561386 -0.30795746 -344.94646 0 1720600 -344.94646 -344.94646 -0.11533186 -0.22946715 -0.166292 0.049763562 -344.94646 0 1720700 -344.94646 -344.94646 -0.00020394217 -0.00087776918 -0.00081790534 0.001083848 -344.94646 0 1720800 -344.94646 -344.94646 -2.4234049e-05 -1.2059324e-05 -2.0070146e-05 -4.0572675e-05 -344.94646 0 1720900 -344.94646 -344.94646 -2.1624467e-06 4.4182707e-06 5.3576736e-06 -1.6263284e-05 -344.94646 0 1721000 -344.94646 -344.94646 1.4100608e-08 -1.7472877e-09 1.4982845e-08 2.9066267e-08 -344.94646 0 1721034 -344.94646 -344.94646 7.6445177e-09 1.1943559e-08 4.1706107e-09 6.8193836e-09 -344.94646 0 Loop time of 17.5186 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 = -344.945651295 -344.946455218 -344.946455218 Force two-norm initial, final = 0.453039 2.10486e-11 Force max component initial, final = 0.421043 1.46464e-11 Final line search alpha, max atom move = 1 1.46464e-11 Iterations, force evaluations = 816 1632 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.579 | 15.579 | 15.579 | 0.0 | 88.93 Neigh | 0.63672 | 0.63672 | 0.63672 | 0.0 | 3.63 Comm | 0.36031 | 0.36031 | 0.36031 | 0.0 | 2.06 Output | 0.00033116 | 0.00033116 | 0.00033116 | 0.0 | 0.00 Modify | 0.022188 | 0.022188 | 0.022188 | 0.0 | 0.13 Other | | 0.9198 | | | 5.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5886 ave 5886 max 5886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 36046 ave 36046 max 36046 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 36046 Ave neighs/atom = 310.741 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 : 1721034 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1721034 -344.9045 -344.9045 67.9351 -470.76284 384.44102 290.12712 -344.9045 0 1721100 -344.90519 -344.90519 -2.9887511 -3.457174 -2.1694638 -3.3396157 -344.90519 0 1721200 -344.9052 -344.9052 -1.71609 -2.2468826 -2.1337019 -0.76768538 -344.9052 0 1721300 -344.9052 -344.9052 -0.28815025 -0.19436114 -0.39451802 -0.27557159 -344.9052 0 1721400 -344.9052 -344.9052 0.0079891115 0.027525874 0.00065377153 -0.0042123111 -344.9052 0 1721500 -344.9052 -344.9052 0.0010804192 0.001362346 0.0008943748 0.00098453692 -344.9052 0 1721600 -344.9052 -344.9052 6.2429457e-07 6.0805129e-08 4.5042396e-06 -2.692161e-06 -344.9052 0 1721605 -344.9052 -344.9052 4.4058793e-07 6.306255e-07 -3.6316309e-07 1.0543014e-06 -344.9052 0 Loop time of 12.3087 on 1 procs for 571 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -344.904503677 -344.905204964 -344.905204964 Force two-norm initial, final = 0.832449 1.74966e-09 Force max component initial, final = 0.577304 1.29281e-09 Final line search alpha, max atom move = 1 1.29281e-09 Iterations, force evaluations = 571 1142 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.958 | 10.958 | 10.958 | 0.0 | 89.02 Neigh | 0.51117 | 0.51117 | 0.51117 | 0.0 | 4.15 Comm | 0.17139 | 0.17139 | 0.17139 | 0.0 | 1.39 Output | 0.00025105 | 0.00025105 | 0.00025105 | 0.0 | 0.00 Modify | 0.0012593 | 0.0012593 | 0.0012593 | 0.0 | 0.01 Other | | 0.6669 | | | 5.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5886 ave 5886 max 5886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 36030 ave 36030 max 36030 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 36030 Ave neighs/atom = 310.603 Neighbor list builds = 72 Dangerous builds = 41 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1721605 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1721605 -344.84274 -344.84274 95.452972 -490.53131 370.85406 406.03617 -344.84274 0 1721700 -344.844 -344.844 1.8099091 -8.1357754 7.2212284 6.3442744 -344.844 0 1721800 -344.84401 -344.84401 -1.2786398 -0.37119427 -0.60344353 -2.8612817 -344.84401 0 1721900 -344.84401 -344.84401 -0.97598589 -1.1612111 -0.65591073 -1.1108359 -344.84401 0 1722000 -344.84401 -344.84401 -0.43544698 -0.077724236 -0.24507901 -0.98353768 -344.84401 0 1722100 -344.84401 -344.84401 -0.002494969 0.0033544605 -0.0012035486 -0.0096358189 -344.84401 0 1722121 -344.84401 -344.84401 -0.0011751342 2.5242491e-05 0.0035577064 -0.0071083516 -344.84401 0 Loop time of 11.3288 on 1 procs for 516 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -344.842735325 -344.844006901 -344.844006901 Force two-norm initial, final = 0.916562 1.29749e-05 Force max component initial, final = 0.601587 8.71686e-06 Final line search alpha, max atom move = 1 8.71686e-06 Iterations, force evaluations = 516 1032 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.012 | 10.012 | 10.012 | 0.0 | 88.37 Neigh | 0.67023 | 0.67023 | 0.67023 | 0.0 | 5.92 Comm | 0.2507 | 0.2507 | 0.2507 | 0.0 | 2.21 Output | 0.00023103 | 0.00023103 | 0.00023103 | 0.0 | 0.00 Modify | 0.0010874 | 0.0010874 | 0.0010874 | 0.0 | 0.01 Other | | 0.3949 | | | 3.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5887 ave 5887 max 5887 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35974 ave 35974 max 35974 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35974 Ave neighs/atom = 310.121 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 : 1722121 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1722121 -344.77152 -344.77152 123.49481 -460.98615 339.60374 491.86683 -344.77152 0 1722200 -344.77314 -344.77314 -4.4567707 1.1374745 2.3705064 -16.878293 -344.77314 0 1722300 -344.77319 -344.77319 -0.79745642 -0.25453277 -0.41354785 -1.7242887 -344.77319 0 1722400 -344.77319 -344.77319 0.14830218 -0.7331271 2.5797134 -1.4016798 -344.77319 0 1722500 -344.77319 -344.77319 0.42632873 1.089825 0.50088864 -0.31172749 -344.77319 0 1722600 -344.77319 -344.77319 0.14052934 0.016302968 -0.11630905 0.52159411 -344.77319 0 1722700 -344.77319 -344.77319 0.10124402 -0.063941159 -0.0053194021 0.37299263 -344.77319 0 1722800 -344.77319 -344.77319 -0.030675233 -0.050792918 -0.039076552 -0.0021562291 -344.77319 0 1722900 -344.77319 -344.77319 -0.020583309 -0.029047727 -0.026853229 -0.0058489699 -344.77319 0 1723000 -344.77319 -344.77319 0.005416428 0.0051735595 0.0092004233 0.001875301 -344.77319 0 1723100 -344.77319 -344.77319 -0.00055617333 0.0032521377 -0.002071456 -0.0028492017 -344.77319 0 1723200 -344.77319 -344.77319 0.00050732543 0.00054328276 0.00052392337 0.00045477016 -344.77319 0 1723211 -344.77319 -344.77319 -0.0055345607 -0.0052210282 -0.0056897444 -0.0056929094 -344.77319 0 Loop time of 23.2336 on 1 procs for 1090 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -344.771522684 -344.773192368 -344.773192368 Force two-norm initial, final = 0.942707 1.17813e-05 Force max component initial, final = 0.603283 6.98177e-06 Final line search alpha, max atom move = 1 6.98177e-06 Iterations, force evaluations = 1090 2180 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.933 | 20.933 | 20.933 | 0.0 | 90.10 Neigh | 0.81053 | 0.81053 | 0.81053 | 0.0 | 3.49 Comm | 0.43011 | 0.43011 | 0.43011 | 0.0 | 1.85 Output | 0.00044179 | 0.00044179 | 0.00044179 | 0.0 | 0.00 Modify | 0.02281 | 0.02281 | 0.02281 | 0.0 | 0.10 Other | | 1.037 | | | 4.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5887 ave 5887 max 5887 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35934 ave 35934 max 35934 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35934 Ave neighs/atom = 309.776 Neighbor list builds = 100 Dangerous builds = 58 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1723211 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1723211 -344.70043 -344.70043 118.55021 -426.28204 290.144 491.78867 -344.70043 0 1723300 -344.70202 -344.70202 21.00838 6.9700797 30.380203 25.674858 -344.70202 0 1723400 -344.70204 -344.70204 -1.3123613 -2.1741545 -0.78313412 -0.97979527 -344.70204 0 1723500 -344.70204 -344.70204 0.30850883 1.2835395 -0.98901655 0.63100355 -344.70204 0 1723600 -344.70204 -344.70204 -0.03609514 0.32501837 -0.3418863 -0.091417489 -344.70204 0 1723700 -344.70204 -344.70204 0.13812273 0.31638313 0.10606555 -0.0080804925 -344.70204 0 1723800 -344.70204 -344.70204 0.038642973 0.11937146 0.035374983 -0.038817522 -344.70204 0 1723900 -344.70204 -344.70204 0.016037798 0.025006828 0.0087887 0.014317865 -344.70204 0 1724000 -344.70204 -344.70204 0.0024431305 -0.0025662107 -0.0018546239 0.011750226 -344.70204 0 1724062 -344.70204 -344.70204 -0.0044201978 -0.0014499573 -0.0036372754 -0.0081733608 -344.70204 0 Loop time of 18.0817 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 = -344.700430549 -344.702036215 -344.702036215 Force two-norm initial, final = 0.892004 1.20967e-05 Force max component initial, final = 0.603267 1.00251e-05 Final line search alpha, max atom move = 1 1.00251e-05 Iterations, force evaluations = 851 1702 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.176 | 16.176 | 16.176 | 0.0 | 89.46 Neigh | 0.36748 | 0.36748 | 0.36748 | 0.0 | 2.03 Comm | 0.40091 | 0.40091 | 0.40091 | 0.0 | 2.22 Output | 0.00039911 | 0.00039911 | 0.00039911 | 0.0 | 0.00 Modify | 0.0020285 | 0.0020285 | 0.0020285 | 0.0 | 0.01 Other | | 1.135 | | | 6.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5888 ave 5888 max 5888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35906 ave 35906 max 35906 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35906 Ave neighs/atom = 309.534 Neighbor list builds = 68 Dangerous builds = 37 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1724062 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1724062 -344.63686 -344.63686 115.34733 -354.52977 243.73698 456.83479 -344.63686 0 1724100 -344.63812 -344.63812 -1.4131416 -5.1189149 -41.739117 42.618607 -344.63812 0 1724200 -344.63819 -344.63819 0.30897238 -0.39646353 -0.85846332 2.181844 -344.63819 0 1724300 -344.63819 -344.63819 -0.69767881 -1.0213115 -0.54915405 -0.52257085 -344.63819 0 1724400 -344.63819 -344.63819 -0.6825747 -0.92560685 -1.2119834 0.089866114 -344.63819 0 1724500 -344.63819 -344.63819 -0.031515915 -0.13388271 0.055018949 -0.015683987 -344.63819 0 1724600 -344.63819 -344.63819 -0.015759979 -0.085714475 0.027492269 0.010942268 -344.63819 0 1724700 -344.63819 -344.63819 0.071139852 0.092578145 0.060764246 0.060077164 -344.63819 0 1724800 -344.63819 -344.63819 -0.023683627 -0.040168537 -0.040791144 0.0099088004 -344.63819 0 1724900 -344.63819 -344.63819 2.7912037e-06 -0.00011836132 1.7966395e-05 0.00010876853 -344.63819 0 1725000 -344.63819 -344.63819 -1.7180689e-08 -1.136677e-07 1.0258478e-07 -4.0459146e-08 -344.63819 0 1725032 -344.63819 -344.63819 -9.0054913e-09 -1.5816853e-09 -3.3227268e-09 -2.2112062e-08 -344.63819 0 Loop time of 20.684 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 = -344.636861379 -344.638194153 -344.638194153 Force two-norm initial, final = 0.786401 2.84708e-11 Force max component initial, final = 0.560456 2.71238e-11 Final line search alpha, max atom move = 1 2.71238e-11 Iterations, force evaluations = 970 1940 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.66 | 18.66 | 18.66 | 0.0 | 90.21 Neigh | 0.66231 | 0.66231 | 0.66231 | 0.0 | 3.20 Comm | 0.44151 | 0.44151 | 0.44151 | 0.0 | 2.13 Output | 0.00041294 | 0.00041294 | 0.00041294 | 0.0 | 0.00 Modify | 0.022558 | 0.022558 | 0.022558 | 0.0 | 0.11 Other | | 0.8973 | | | 4.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5889 ave 5889 max 5889 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35874 ave 35874 max 35874 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35874 Ave neighs/atom = 309.259 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 : 1725032 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1725032 -344.58643 -344.58643 89.25828 -271.35116 180.98068 358.14532 -344.58643 0 1725100 -344.58723 -344.58723 0.38719789 19.605824 -6.4069888 -12.037242 -344.58723 0 1725200 -344.58724 -344.58724 1.5985234 1.2530849 5.9236904 -2.3812052 -344.58724 0 1725300 -344.58725 -344.58725 -0.65789009 -1.1209089 -1.1179035 0.26514212 -344.58725 0 1725400 -344.58725 -344.58725 -0.061266415 0.65752402 -1.047296 0.20597269 -344.58725 0 1725500 -344.58725 -344.58725 -0.0041385245 -0.017300222 0.021331558 -0.01644691 -344.58725 0 1725600 -344.58725 -344.58725 -0.00070770384 0.00023995459 0.0013172778 -0.0036803439 -344.58725 0 1725700 -344.58725 -344.58725 1.9042391e-06 3.1433739e-06 -4.0205833e-06 6.5899266e-06 -344.58725 0 1725800 -344.58725 -344.58725 2.1805444e-07 -2.0452668e-06 -3.7512029e-06 6.450633e-06 -344.58725 0 1725805 -344.58725 -344.58725 -9.4497525e-09 -1.049107e-07 -2.81786e-07 3.5834744e-07 -344.58725 0 Loop time of 16.8128 on 1 procs for 773 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -344.586429767 -344.587245661 -344.587245661 Force two-norm initial, final = 0.607876 6.26735e-10 Force max component initial, final = 0.43941 4.39631e-10 Final line search alpha, max atom move = 1 4.39631e-10 Iterations, force evaluations = 773 1546 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.838 | 14.838 | 14.838 | 0.0 | 88.25 Neigh | 0.74673 | 0.74673 | 0.74673 | 0.0 | 4.44 Comm | 0.35401 | 0.35401 | 0.35401 | 0.0 | 2.11 Output | 0.020653 | 0.020653 | 0.020653 | 0.0 | 0.12 Modify | 0.0018334 | 0.0018334 | 0.0018334 | 0.0 | 0.01 Other | | 0.8517 | | | 5.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5889 ave 5889 max 5889 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35898 ave 35898 max 35898 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35898 Ave neighs/atom = 309.466 Neighbor list builds = 104 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 : 1725805 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1725805 -344.55271 -344.55271 60.61146 -177.89694 117.97178 241.75954 -344.55271 0 1725900 -344.55308 -344.55308 -1.0884302 2.664274 -0.7738328 -5.1557317 -344.55308 0 1726000 -344.55308 -344.55308 -0.51907642 -0.011139601 -1.1501856 -0.39590411 -344.55308 0 1726100 -344.55308 -344.55308 -0.11422535 -0.82838218 0.030277978 0.45542814 -344.55308 0 1726200 -344.55308 -344.55308 -0.2345169 -1.084643 -0.0037195112 0.38481179 -344.55308 0 1726300 -344.55308 -344.55308 0.085370532 0.14781663 0.032659909 0.07563506 -344.55308 0 1726400 -344.55308 -344.55308 0.078914421 0.065861668 0.044919004 0.12596259 -344.55308 0 1726500 -344.55308 -344.55308 0.0177178 -0.018523848 0.076357563 -0.0046803142 -344.55308 0 1726600 -344.55308 -344.55308 0.0016609844 0.0016607689 0.001473036 0.0018491484 -344.55308 0 1726687 -344.55308 -344.55308 -2.1914589e-06 3.9072072e-05 -2.7893184e-05 -1.7753264e-05 -344.55308 0 Loop time of 18.7384 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 = -344.552707912 -344.5530816 -344.5530816 Force two-norm initial, final = 0.404999 6.30049e-08 Force max component initial, final = 0.296644 4.79505e-08 Final line search alpha, max atom move = 1 4.79505e-08 Iterations, force evaluations = 882 1764 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.139 | 17.139 | 17.139 | 0.0 | 91.46 Neigh | 0.46496 | 0.46496 | 0.46496 | 0.0 | 2.48 Comm | 0.28463 | 0.28463 | 0.28463 | 0.0 | 1.52 Output | 0.00033927 | 0.00033927 | 0.00033927 | 0.0 | 0.00 Modify | 0.018423 | 0.018423 | 0.018423 | 0.0 | 0.10 Other | | 0.8312 | | | 4.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5889 ave 5889 max 5889 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35854 ave 35854 max 35854 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35854 Ave neighs/atom = 309.086 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 : 1726687 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1726687 -344.5379 -344.5379 19.515578 -80.704912 46.911198 92.340449 -344.5379 0 1726700 -344.53796 -344.53796 -18.1305 -13.075164 -25.832127 -15.484208 -344.53796 0 1726800 -344.53798 -344.53798 -2.2964185 -2.9396511 -4.1172809 0.16767646 -344.53798 0 1726900 -344.53798 -344.53798 -0.59741497 0.10279964 0.26491522 -2.1599598 -344.53798 0 1727000 -344.53798 -344.53798 -0.69410064 -0.11948322 -0.27205705 -1.6907616 -344.53798 0 1727100 -344.53798 -344.53798 -0.0095645873 -0.28400518 0.073857546 0.18145387 -344.53798 0 1727200 -344.53798 -344.53798 0.082587233 0.042995762 0.074047701 0.13071824 -344.53798 0 1727300 -344.53798 -344.53798 0.17234162 0.33208026 0.081167241 0.10377735 -344.53798 0 1727400 -344.53798 -344.53798 -0.057977395 -0.031503642 -0.15291118 0.010482637 -344.53798 0 1727500 -344.53798 -344.53798 -0.016943538 -0.014201343 -0.061809282 0.025180011 -344.53798 0 1727600 -344.53798 -344.53798 -0.028918736 -0.032033797 -0.088275983 0.033553572 -344.53798 0 1727700 -344.53798 -344.53798 -0.027018476 -0.032654072 -0.074424387 0.02602303 -344.53798 0 1727800 -344.53798 -344.53798 0.0013045566 0.0029146851 -0.00044381832 0.0014428029 -344.53798 0 1727896 -344.53798 -344.53798 5.3601862e-05 -0.00028112723 -0.00015613039 0.00059806321 -344.53798 0 Loop time of 25.5329 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 = -344.537902897 -344.537979353 -344.537979353 Force two-norm initial, final = 0.165951 1.26788e-06 Force max component initial, final = 0.113311 7.33872e-07 Final line search alpha, max atom move = 1 7.33872e-07 Iterations, force evaluations = 1209 2418 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.457 | 23.457 | 23.457 | 0.0 | 91.87 Neigh | 0.35063 | 0.35063 | 0.35063 | 0.0 | 1.37 Comm | 0.45862 | 0.45862 | 0.45862 | 0.0 | 1.80 Output | 0.00054312 | 0.00054312 | 0.00054312 | 0.0 | 0.00 Modify | 0.0029042 | 0.0029042 | 0.0029042 | 0.0 | 0.01 Other | | 1.264 | | | 4.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5881 ave 5881 max 5881 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35838 ave 35838 max 35838 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35838 Ave neighs/atom = 308.948 Neighbor list builds = 60 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 : 1727896 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1727896 -344.54289 -344.54289 -14.429079 23.965016 -20.531113 -46.721141 -344.54289 0 1727900 -344.5429 -344.5429 44.444818 61.158094 33.76217 38.414189 -344.5429 0 1728000 -344.54291 -344.54291 2.2883953 1.1792159 5.6597881 0.026181846 -344.54291 0 1728100 -344.54291 -344.54291 0.2702361 0.34962039 0.2297291 0.2313588 -344.54291 0 1728200 -344.54291 -344.54291 -0.12375765 -0.087945528 -0.1511067 -0.13222071 -344.54291 0 1728300 -344.54291 -344.54291 0.11682815 0.1073873 0.13224318 0.11085397 -344.54291 0 1728400 -344.54291 -344.54291 -7.740004e-06 7.7708045e-05 -0.00015221826 5.1290205e-05 -344.54291 0 1728500 -344.54291 -344.54291 2.5533224e-08 1.2475052e-06 -1.7568129e-06 5.8590736e-07 -344.54291 0 1728600 -344.54291 -344.54291 -4.3364453e-08 -2.4740701e-08 -4.5732187e-08 -5.9620471e-08 -344.54291 0 1728605 -344.54291 -344.54291 4.7453545e-09 -1.068231e-08 1.0311485e-08 1.4606888e-08 -344.54291 0 Loop time of 14.8046 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 = -344.542889382 -344.542911107 -344.542911107 Force two-norm initial, final = 0.0717548 2.63731e-11 Force max component initial, final = 0.057333 1.79247e-11 Final line search alpha, max atom move = 1 1.79247e-11 Iterations, force evaluations = 709 1418 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.647 | 13.647 | 13.647 | 0.0 | 92.18 Neigh | 0.093332 | 0.093332 | 0.093332 | 0.0 | 0.63 Comm | 0.35006 | 0.35006 | 0.35006 | 0.0 | 2.36 Output | 0.00035 | 0.00035 | 0.00035 | 0.0 | 0.00 Modify | 0.0017049 | 0.0017049 | 0.0017049 | 0.0 | 0.01 Other | | 0.7124 | | | 4.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5889 ave 5889 max 5889 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35846 ave 35846 max 35846 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35846 Ave neighs/atom = 309.017 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 : 1728605 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1728605 -344.56738 -344.56738 -51.753036 118.89174 -83.209083 -190.94177 -344.56738 0 1728700 -344.56758 -344.56758 -1.5914937 2.8504109 -2.7535579 -4.8713342 -344.56758 0 1728800 -344.56758 -344.56758 -0.68445874 -0.71568413 -0.42211145 -0.91558065 -344.56758 0 1728900 -344.56758 -344.56758 -0.12334592 -0.26638838 -0.1027543 -0.00089507559 -344.56758 0 1729000 -344.56758 -344.56758 0.018302416 0.020375197 0.0087500434 0.025782007 -344.56758 0 1729100 -344.56758 -344.56758 0.00030916024 -8.4759298e-05 -0.00029974291 0.0013119829 -344.56758 0 1729200 -344.56758 -344.56758 -0.0022985245 -0.0027900969 -1.8975123e-05 -0.0040865013 -344.56758 0 1729300 -344.56758 -344.56758 -0.0001771541 -0.00035748895 -2.4660572e-05 -0.00014931277 -344.56758 0 1729400 -344.56758 -344.56758 -1.6863473e-09 -9.3448408e-09 4.4527017e-09 -1.6690278e-10 -344.56758 0 1729477 -344.56758 -344.56758 -7.0750015e-09 -8.9630952e-09 -1.2185769e-08 -7.6140643e-11 -344.56758 0 Loop time of 18.3903 on 1 procs for 872 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -344.567375551 -344.567582121 -344.567582121 Force two-norm initial, final = 0.300775 1.99634e-11 Force max component initial, final = 0.234307 1.49531e-11 Final line search alpha, max atom move = 1 1.49531e-11 Iterations, force evaluations = 872 1744 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.591 | 16.591 | 16.591 | 0.0 | 90.22 Neigh | 0.27398 | 0.27398 | 0.27398 | 0.0 | 1.49 Comm | 0.4279 | 0.4279 | 0.4279 | 0.0 | 2.33 Output | 0.00034046 | 0.00034046 | 0.00034046 | 0.0 | 0.00 Modify | 0.0021682 | 0.0021682 | 0.0021682 | 0.0 | 0.01 Other | | 1.094 | | | 5.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5889 ave 5889 max 5889 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35858 ave 35858 max 35858 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35858 Ave neighs/atom = 309.121 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 : 1729477 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1729477 -344.60993 -344.60993 -66.93262 227.30615 -137.45204 -290.65197 -344.60993 0 1729500 -344.61041 -344.61041 -5.0511347 0.71885862 0.69177301 -16.564036 -344.61041 0 1729600 -344.61048 -344.61048 3.6145221 3.1219061 4.5484997 3.1731603 -344.61048 0 1729700 -344.61049 -344.61049 0.86259424 0.50471331 1.4855534 0.59751605 -344.61049 0 1729800 -344.61049 -344.61049 0.67514126 0.50047444 0.72255413 0.80239522 -344.61049 0 1729900 -344.61049 -344.61049 -0.00472523 -0.0064875744 -0.036063261 0.028375145 -344.61049 0 1730000 -344.61049 -344.61049 0.044964524 0.045059218 0.05237146 0.037462894 -344.61049 0 1730100 -344.61049 -344.61049 -0.032089196 -0.070724689 -0.032010917 0.0064680183 -344.61049 0 1730200 -344.61049 -344.61049 -0.045077953 -0.048096718 -0.049468334 -0.037668808 -344.61049 0 1730300 -344.61049 -344.61049 -2.707937e-06 9.3925513e-06 3.4456954e-06 -2.0962058e-05 -344.61049 0 1730400 -344.61049 -344.61049 -1.7565017e-06 -1.6375168e-06 -2.9897269e-07 -3.3330156e-06 -344.61049 0 1730401 -344.61049 -344.61049 2.6424609e-06 4.473108e-06 6.1156006e-06 -2.661326e-06 -344.61049 0 Loop time of 19.5692 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 = -344.609929717 -344.610485758 -344.610485758 Force two-norm initial, final = 0.494171 9.8692e-09 Force max component initial, final = 0.356642 7.50412e-09 Final line search alpha, max atom move = 1 7.50412e-09 Iterations, force evaluations = 924 1848 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.727 | 17.727 | 17.727 | 0.0 | 90.59 Neigh | 0.24955 | 0.24955 | 0.24955 | 0.0 | 1.28 Comm | 0.54223 | 0.54223 | 0.54223 | 0.0 | 2.77 Output | 0.0004077 | 0.0004077 | 0.0004077 | 0.0 | 0.00 Modify | 0.0021789 | 0.0021789 | 0.0021789 | 0.0 | 0.01 Other | | 1.048 | | | 5.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5880 ave 5880 max 5880 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35862 ave 35862 max 35862 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35862 Ave neighs/atom = 309.155 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 : 1730401 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1730401 -344.66758 -344.66758 -95.829322 305.63959 -195.74997 -397.37759 -344.66758 0 1730500 -344.66859 -344.66859 14.456693 21.232725 -4.6085051 26.745859 -344.66859 0 1730600 -344.66861 -344.66861 -0.22717149 0.46528954 -0.56929357 -0.57751045 -344.66861 0 1730700 -344.66861 -344.66861 -0.11989695 0.28199306 0.58790236 -1.2295863 -344.66861 0 1730800 -344.66861 -344.66861 0.19538977 0.0044260735 0.15047929 0.43126396 -344.66861 0 1730900 -344.66861 -344.66861 0.025204238 0.025498915 0.025937901 0.0241759 -344.66861 0 1731000 -344.66861 -344.66861 -0.028205086 -0.0052400348 -0.012631992 -0.066743231 -344.66861 0 1731091 -344.66861 -344.66861 0.001529708 0.0003935022 0.0034230529 0.00077256893 -344.66861 0 Loop time of 14.9522 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 = -344.667577747 -344.668606574 -344.668606574 Force two-norm initial, final = 0.674946 8.93639e-06 Force max component initial, final = 0.487562 4.19997e-06 Final line search alpha, max atom move = 1 4.19997e-06 Iterations, force evaluations = 690 1380 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.263 | 13.263 | 13.263 | 0.0 | 88.70 Neigh | 0.65406 | 0.65406 | 0.65406 | 0.0 | 4.37 Comm | 0.39618 | 0.39618 | 0.39618 | 0.0 | 2.65 Output | 0.00026798 | 0.00026798 | 0.00026798 | 0.0 | 0.00 Modify | 0.0016003 | 0.0016003 | 0.0016003 | 0.0 | 0.01 Other | | 0.6368 | | | 4.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5879 ave 5879 max 5879 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35867 ave 35867 max 35867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35867 Ave neighs/atom = 309.198 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 : 1731091 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1731091 -344.73601 -344.73601 -97.906102 400.09678 -246.91166 -446.90343 -344.73601 0 1731100 -344.73702 -344.73702 -18.09189 47.020378 -125.63118 24.335134 -344.73702 0 1731200 -344.73744 -344.73744 -1.5066629 -3.2733886 10.516402 -11.763002 -344.73744 0 1731300 -344.73746 -344.73746 0.36811538 0.43164966 1.9940185 -1.321322 -344.73746 0 1731400 -344.73746 -344.73746 0.66514285 0.3414691 -0.14287229 1.7968317 -344.73746 0 1731500 -344.73746 -344.73746 0.11136865 0.014319665 0.16221845 0.15756783 -344.73746 0 1731600 -344.73746 -344.73746 -0.014340966 0.070929117 -0.00037059289 -0.11358142 -344.73746 0 1731700 -344.73746 -344.73746 0.068043384 0.031592321 0.035347802 0.13719003 -344.73746 0 1731800 -344.73746 -344.73746 0.13005129 0.19441505 0.10154816 0.094190675 -344.73746 0 1731900 -344.73746 -344.73746 -0.074110389 -0.06591402 -0.048345788 -0.10807136 -344.73746 0 1732000 -344.73746 -344.73746 0.015582491 0.014769649 0.013866381 0.018111441 -344.73746 0 1732100 -344.73746 -344.73746 0.00060901432 0.00083044603 0.0011202176 -0.00012362064 -344.73746 0 1732200 -344.73746 -344.73746 -3.6268039e-05 -2.9506892e-05 -4.5683621e-05 -3.3613602e-05 -344.73746 0 1732300 -344.73746 -344.73746 1.7373888e-08 1.2574299e-08 1.3561518e-08 2.5985848e-08 -344.73746 0 1732311 -344.73746 -344.73746 4.8010827e-10 2.2736774e-09 -8.8506585e-10 5.1713305e-11 -344.73746 0 Loop time of 26.1503 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 = -344.736013791 -344.737459925 -344.737459925 Force two-norm initial, final = 0.812289 4.88485e-12 Force max component initial, final = 0.54827 2.78825e-12 Final line search alpha, max atom move = 1 2.78825e-12 Iterations, force evaluations = 1220 2440 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.341 | 23.341 | 23.341 | 0.0 | 89.26 Neigh | 0.86358 | 0.86358 | 0.86358 | 0.0 | 3.30 Comm | 0.47369 | 0.47369 | 0.47369 | 0.0 | 1.81 Output | 0.020887 | 0.020887 | 0.020887 | 0.0 | 0.08 Modify | 0.0031559 | 0.0031559 | 0.0031559 | 0.0 | 0.01 Other | | 1.448 | | | 5.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5878 ave 5878 max 5878 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35878 ave 35878 max 35878 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35878 Ave neighs/atom = 309.293 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 : 1732311 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1732311 -344.80884 -344.80884 -106.23935 440.80133 -288.14797 -471.37143 -344.80884 0 1732400 -344.81041 -344.81041 -4.6852006 12.721649 -11.05752 -15.719731 -344.81041 0 1732500 -344.81042 -344.81042 0.58159253 0.39735273 -0.22079124 1.5682161 -344.81042 0 1732600 -344.81042 -344.81042 -0.22019906 -0.50555068 -0.79668134 0.64163484 -344.81042 0 1732700 -344.81042 -344.81042 0.013291451 0.074282355 0.14991536 -0.18432336 -344.81042 0 1732800 -344.81042 -344.81042 -0.21122474 -0.16707379 -0.20753043 -0.25907 -344.81042 0 1732900 -344.81042 -344.81042 -0.071603823 -0.090179974 -0.10747009 -0.0171614 -344.81042 0 1733000 -344.81042 -344.81042 -0.015777241 0.042326705 -0.03844034 -0.05121809 -344.81042 0 1733100 -344.81042 -344.81042 -0.00020234578 -0.00016325577 -0.00023624741 -0.00020753417 -344.81042 0 1733200 -344.81042 -344.81042 5.8965434e-07 8.1985769e-07 2.8248327e-07 6.6662205e-07 -344.81042 0 1733300 -344.81042 -344.81042 -2.7704808e-09 2.6497862e-09 -4.9344216e-09 -6.0268069e-09 -344.81042 0 1733328 -344.81042 -344.81042 9.8239729e-10 -4.2636789e-09 9.8789068e-09 -2.668036e-09 -344.81042 0 Loop time of 21.516 on 1 procs for 1017 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -344.808835353 -344.810423339 -344.810423339 Force two-norm initial, final = 0.883943 1.46377e-11 Force max component initial, final = 0.578255 1.21199e-11 Final line search alpha, max atom move = 1 1.21199e-11 Iterations, force evaluations = 1017 2034 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.683 | 19.683 | 19.683 | 0.0 | 91.48 Neigh | 0.46912 | 0.46912 | 0.46912 | 0.0 | 2.18 Comm | 0.35781 | 0.35781 | 0.35781 | 0.0 | 1.66 Output | 0.00041223 | 0.00041223 | 0.00041223 | 0.0 | 0.00 Modify | 0.0021842 | 0.0021842 | 0.0021842 | 0.0 | 0.01 Other | | 1.003 | | | 4.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5878 ave 5878 max 5878 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35874 ave 35874 max 35874 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35874 Ave neighs/atom = 309.259 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 : 1733328 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1733328 -344.87722 -344.87722 -106.27362 463.49953 -336.12756 -446.19283 -344.87722 0 1733400 -344.87867 -344.87867 -9.6379821 39.139858 -19.002203 -49.051601 -344.87867 0 1733500 -344.87869 -344.87869 1.9964327 -2.3676463 3.5073838 4.8495607 -344.87869 0 1733600 -344.87869 -344.87869 0.40654081 1.3481292 0.7502496 -0.87875638 -344.87869 0 1733700 -344.87869 -344.87869 -0.69339541 -0.98745209 -0.67589419 -0.41683996 -344.87869 0 1733800 -344.87869 -344.87869 0.00090288513 0.0013350053 0.0015644767 -0.00019082665 -344.87869 0 1733900 -344.87869 -344.87869 2.4712405e-07 -9.3595349e-07 5.4340216e-07 1.1339235e-06 -344.87869 0 1734000 -344.87869 -344.87869 2.6105468e-09 -5.578077e-09 2.2899018e-08 -9.4893003e-09 -344.87869 0 1734018 -344.87869 -344.87869 -9.4083105e-09 -9.3558429e-09 -8.1980887e-09 -1.0671e-08 -344.87869 0 Loop time of 14.7139 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 = -344.877222796 -344.878688169 -344.878688169 Force two-norm initial, final = 0.904974 2.61639e-11 Force max component initial, final = 0.568533 1.30905e-11 Final line search alpha, max atom move = 1 1.30905e-11 Iterations, force evaluations = 690 1380 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.448 | 13.448 | 13.448 | 0.0 | 91.40 Neigh | 0.37191 | 0.37191 | 0.37191 | 0.0 | 2.53 Comm | 0.2276 | 0.2276 | 0.2276 | 0.0 | 1.55 Output | 0.00026989 | 0.00026989 | 0.00026989 | 0.0 | 0.00 Modify | 0.0015535 | 0.0015535 | 0.0015535 | 0.0 | 0.01 Other | | 0.6643 | | | 4.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5878 ave 5878 max 5878 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35878 ave 35878 max 35878 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35878 Ave neighs/atom = 309.293 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 : 1734018 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1734018 -344.93107 -344.93107 -85.731352 463.90382 -368.70856 -352.38932 -344.93107 0 1734100 -344.93204 -344.93204 -9.0426837 -20.294628 10.04236 -16.875783 -344.93204 0 1734200 -344.93206 -344.93206 -3.1871922 -2.2731176 -4.9350925 -2.3533664 -344.93206 0 1734300 -344.93206 -344.93206 -0.66994718 -1.1037464 -0.73284832 -0.17324684 -344.93206 0 1734400 -344.93206 -344.93206 0.53675294 0.75300077 0.36220118 0.49505688 -344.93206 0 1734500 -344.93206 -344.93206 3.9709103e-05 0.36544902 -0.15445317 -0.21087672 -344.93206 0 1734600 -344.93206 -344.93206 -0.0099163109 -0.092938018 0.020971661 0.042217424 -344.93206 0 1734700 -344.93206 -344.93206 0.0012003789 0.003718134 -0.15290142 0.15278442 -344.93206 0 1734800 -344.93206 -344.93206 -0.017016608 -0.016155918 -0.017589042 -0.017304864 -344.93206 0 1734900 -344.93206 -344.93206 -2.9330434e-06 7.7572659e-06 -4.5534796e-06 -1.2002916e-05 -344.93206 0 1735000 -344.93206 -344.93206 -3.3460537e-07 -3.6781195e-07 -3.9079429e-07 -2.4520986e-07 -344.93206 0 1735100 -344.93206 -344.93206 -2.005076e-08 -9.5777835e-08 -8.8429352e-08 1.2405491e-07 -344.93206 0 1735136 -344.93206 -344.93206 2.6159626e-08 3.0410512e-08 5.5701703e-08 -7.6333365e-09 -344.93206 0 Loop time of 23.8496 on 1 procs for 1118 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -344.931066981 -344.9320639 -344.9320639 Force two-norm initial, final = 0.855272 7.97627e-11 Force max component initial, final = 0.568965 6.83287e-11 Final line search alpha, max atom move = 1 6.83287e-11 Iterations, force evaluations = 1118 2236 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.536 | 21.536 | 21.536 | 0.0 | 90.30 Neigh | 0.63321 | 0.63321 | 0.63321 | 0.0 | 2.66 Comm | 0.50108 | 0.50108 | 0.50108 | 0.0 | 2.10 Output | 0.00044084 | 0.00044084 | 0.00044084 | 0.0 | 0.00 Modify | 0.0024922 | 0.0024922 | 0.0024922 | 0.0 | 0.01 Other | | 1.177 | | | 4.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5878 ave 5878 max 5878 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35870 ave 35870 max 35870 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35870 Ave neighs/atom = 309.224 Neighbor list builds = 96 Dangerous builds = 59 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1735136 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1735136 -344.95958 -344.95958 -39.957815 446.14676 -380.73039 -185.28982 -344.95958 0 1735200 -344.95999 -344.95999 -1.9417331 -3.0683749 5.405521 -8.1623453 -344.95999 0 1735300 -344.96 -344.96 4.7327559 5.9338512 4.2512672 4.0131493 -344.96 0 1735400 -344.96 -344.96 0.50023254 0.82391288 0.53384091 0.14294383 -344.96 0 1735500 -344.96 -344.96 -0.019290473 -0.0091614023 0.017337372 -0.06604739 -344.96 0 1735600 -344.96 -344.96 -0.015556474 -0.0087214238 -0.015757166 -0.022190834 -344.96 0 1735700 -344.96 -344.96 -0.0001321486 -4.3377388e-05 -0.00012403858 -0.00022902982 -344.96 0 1735800 -344.96 -344.96 -3.8648067e-06 -4.5991009e-06 -3.4861354e-06 -3.5091839e-06 -344.96 0 1735900 -344.96 -344.96 -7.4751159e-08 -1.8206241e-07 -1.2298125e-08 -2.9892944e-08 -344.96 0 1736000 -344.96 -344.96 -4.0864739e-09 6.1284543e-10 -3.3368695e-09 -9.5353976e-09 -344.96 0 1736002 -344.96 -344.96 1.6082221e-10 9.0468202e-10 -8.0381309e-10 3.815977e-10 -344.96 0 Loop time of 18.1834 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 = -344.959584854 -344.959997501 -344.959997501 Force two-norm initial, final = 0.757622 2.48907e-12 Force max component initial, final = 0.547138 1.10905e-12 Final line search alpha, max atom move = 1 1.10905e-12 Iterations, force evaluations = 866 1732 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.327 | 16.327 | 16.327 | 0.0 | 89.79 Neigh | 0.43143 | 0.43143 | 0.43143 | 0.0 | 2.37 Comm | 0.39192 | 0.39192 | 0.39192 | 0.0 | 2.16 Output | 0.00034142 | 0.00034142 | 0.00034142 | 0.0 | 0.00 Modify | 0.042538 | 0.042538 | 0.042538 | 0.0 | 0.23 Other | | 0.9897 | | | 5.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5869 ave 5869 max 5869 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35870 ave 35870 max 35870 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35870 Ave neighs/atom = 309.224 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 : 1736002 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1736002 -344.95298 -344.95298 8.2208552 365.72646 -380.30577 39.24188 -344.95298 0 1736100 -344.95315 -344.95315 0.10427013 1.269379 -0.47242406 -0.48414458 -344.95315 0 1736200 -344.95315 -344.95315 0.073420634 -0.74722526 -0.11103714 1.0785243 -344.95315 0 1736300 -344.95315 -344.95315 0.063166559 -0.61580836 -2.0552328 2.8605409 -344.95315 0 1736400 -344.95315 -344.95315 -0.020902251 -0.032840178 0.00046829344 -0.030334869 -344.95315 0 1736500 -344.95315 -344.95315 -0.031919352 -0.025121948 -0.031206703 -0.039429404 -344.95315 0 1736600 -344.95315 -344.95315 5.2796154e-06 6.0699566e-06 5.8598137e-06 3.9090758e-06 -344.95315 0 1736684 -344.95315 -344.95315 5.0193411e-09 -4.6273661e-09 3.4223776e-09 1.6263012e-08 -344.95315 0 Loop time of 14.2351 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 = -344.952980041 -344.953149445 -344.953149445 Force two-norm initial, final = 0.649531 4.99e-11 Force max component initial, final = 0.466374 1.99434e-11 Final line search alpha, max atom move = 1 1.99434e-11 Iterations, force evaluations = 682 1364 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.04 | 13.04 | 13.04 | 0.0 | 91.61 Neigh | 0.18906 | 0.18906 | 0.18906 | 0.0 | 1.33 Comm | 0.25187 | 0.25187 | 0.25187 | 0.0 | 1.77 Output | 0.016557 | 0.016557 | 0.016557 | 0.0 | 0.12 Modify | 0.0014937 | 0.0014937 | 0.0014937 | 0.0 | 0.01 Other | | 0.7357 | | | 5.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5878 ave 5878 max 5878 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35862 ave 35862 max 35862 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35862 Ave neighs/atom = 309.155 Neighbor list builds = 26 Dangerous builds = 13 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1736684 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1736684 -344.90491 -344.90491 71.115119 269.02879 -365.76273 310.0793 -344.90491 0 1736700 -344.90557 -344.90557 -1.252834 10.405819 -29.26919 15.10487 -344.90557 0 1736800 -344.90567 -344.90567 -0.5752415 -3.1319014 0.71411667 0.69206018 -344.90567 0 1736900 -344.90567 -344.90567 1.557684 0.46687503 0.50307704 3.7030999 -344.90567 0 1737000 -344.90567 -344.90567 2.5337903 1.1107807 0.91630335 5.5742867 -344.90567 0 1737100 -344.90567 -344.90567 0.12004464 0.1583022 0.25667791 -0.054846184 -344.90567 0 1737200 -344.90567 -344.90567 0.034774191 0.03698211 -0.031368771 0.098709234 -344.90567 0 1737300 -344.90567 -344.90567 0.09080361 0.11431105 0.10508574 0.053014032 -344.90567 0 1737400 -344.90567 -344.90567 0.00025531993 0.0073444958 0.016286162 -0.022864698 -344.90567 0 1737463 -344.90567 -344.90567 0.0010243544 0.0095439241 -0.0088534005 0.0023825396 -344.90567 0 Loop time of 16.5089 on 1 procs for 779 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -344.904910876 -344.905667648 -344.905667648 Force two-norm initial, final = 0.684595 1.62949e-05 Force max component initial, final = 0.448545 1.17027e-05 Final line search alpha, max atom move = 1 1.17027e-05 Iterations, force evaluations = 779 1558 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.889 | 14.889 | 14.889 | 0.0 | 90.19 Neigh | 0.39945 | 0.39945 | 0.39945 | 0.0 | 2.42 Comm | 0.32972 | 0.32972 | 0.32972 | 0.0 | 2.00 Output | 0.00032401 | 0.00032401 | 0.00032401 | 0.0 | 0.00 Modify | 0.0016794 | 0.0016794 | 0.0016794 | 0.0 | 0.01 Other | | 0.8888 | | | 5.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5879 ave 5879 max 5879 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35862 ave 35862 max 35862 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35862 Ave neighs/atom = 309.155 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 : 1737463 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1737463 -344.81454 -344.81454 134.45485 137.88414 -331.00583 596.48624 -344.81454 0 1737500 -344.81675 -344.81675 -8.7290265 7.3660692 -26.637857 -6.9152916 -344.81675 0 1737600 -344.81691 -344.81691 -10.48137 -1.5556081 -20.506082 -9.3824207 -344.81691 0 1737700 -344.81692 -344.81692 0.45137084 0.97404227 0.11149669 0.26857356 -344.81692 0 1737800 -344.81692 -344.81692 0.26751245 0.61964009 0.25361786 -0.070720589 -344.81692 0 1737900 -344.81692 -344.81692 0.040284872 0.0052874246 0.099450334 0.016116857 -344.81692 0 1738000 -344.81692 -344.81692 0.024346025 0.02786912 0.08531422 -0.040145266 -344.81692 0 1738100 -344.81692 -344.81692 0.00016570537 0.0029197043 0.0012186396 -0.0036412278 -344.81692 0 1738200 -344.81692 -344.81692 0.00062154022 0.0013844681 -0.00060669555 0.0010868481 -344.81692 0 1738300 -344.81692 -344.81692 7.6184948e-09 6.0091539e-08 6.5011589e-08 -1.0224764e-07 -344.81692 0 1738400 -344.81692 -344.81692 -2.3419327e-08 -3.1725853e-08 -3.225867e-08 -6.2734592e-09 -344.81692 0 1738448 -344.81692 -344.81692 5.4124386e-10 5.9272356e-09 -7.243469e-10 -3.5791571e-09 -344.81692 0 Loop time of 21.0005 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 = -344.814542778 -344.81691709 -344.81691709 Force two-norm initial, final = 0.881848 8.81987e-12 Force max component initial, final = 0.731539 7.2698e-12 Final line search alpha, max atom move = 1 7.2698e-12 Iterations, force evaluations = 985 1970 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.588 | 18.588 | 18.588 | 0.0 | 88.51 Neigh | 0.68891 | 0.68891 | 0.68891 | 0.0 | 3.28 Comm | 0.48801 | 0.48801 | 0.48801 | 0.0 | 2.32 Output | 0.00041318 | 0.00041318 | 0.00041318 | 0.0 | 0.00 Modify | 0.0020797 | 0.0020797 | 0.0020797 | 0.0 | 0.01 Other | | 1.233 | | | 5.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5880 ave 5880 max 5880 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35866 ave 35866 max 35866 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35866 Ave neighs/atom = 309.19 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 : 1738448 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1738448 -344.68703 -344.68703 208.63157 11.618278 -270.33197 884.6084 -344.68703 0 1738500 -344.69172 -344.69172 -30.235897 -41.636224 5.1373487 -54.208815 -344.69172 0 1738600 -344.69184 -344.69184 2.9222145 2.9525226 0.56089264 5.2532284 -344.69184 0 1738700 -344.69184 -344.69184 0.21907889 -0.86964207 1.0516874 0.47519137 -344.69184 0 1738800 -344.69184 -344.69184 -0.11299478 -0.0072560276 0.0021806045 -0.33390891 -344.69184 0 1738900 -344.69184 -344.69184 0.020039966 0.037914079 0.053149273 -0.030943454 -344.69184 0 1739000 -344.69184 -344.69184 -0.0023611474 -0.02784142 -0.016856508 0.037614486 -344.69184 0 1739008 -344.69184 -344.69184 -0.013573908 0.0091477954 0.016358871 -0.066228392 -344.69184 0 Loop time of 12.2242 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 = -344.687034802 -344.691841828 -344.691841828 Force two-norm initial, final = 1.17853 0.000107842 Force max component initial, final = 1.08504 8.12193e-05 Final line search alpha, max atom move = 1 8.12193e-05 Iterations, force evaluations = 560 1120 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.793 | 10.793 | 10.793 | 0.0 | 88.29 Neigh | 0.55639 | 0.55639 | 0.55639 | 0.0 | 4.55 Comm | 0.29411 | 0.29411 | 0.29411 | 0.0 | 2.41 Output | 0.00021887 | 0.00021887 | 0.00021887 | 0.0 | 0.00 Modify | 0.0011716 | 0.0011716 | 0.0011716 | 0.0 | 0.01 Other | | 0.5791 | | | 4.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5881 ave 5881 max 5881 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35886 ave 35886 max 35886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35886 Ave neighs/atom = 309.362 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 : 1739008 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1739008 -344.53196 -344.53196 267.63835 -93.011674 -225.95766 1121.8844 -344.53196 0 1739100 -344.5392 -344.5392 20.135118 5.0737089 30.255019 25.076625 -344.5392 0 1739200 -344.53927 -344.53927 2.388478 2.8527675 1.1656106 3.1470558 -344.53927 0 1739300 -344.53927 -344.53927 0.084611731 0.64919479 -0.49717233 0.10181273 -344.53927 0 1739400 -344.53927 -344.53927 -0.064155364 -0.019649228 -0.0056466707 -0.16717019 -344.53927 0 1739500 -344.53927 -344.53927 -0.14566968 -0.13131212 -0.1607476 -0.14494932 -344.53927 0 1739600 -344.53927 -344.53927 -0.094925055 -0.099956788 -0.059170457 -0.12564792 -344.53927 0 1739700 -344.53927 -344.53927 0.063835226 0.10335611 0.14070133 -0.05255177 -344.53927 0 1739800 -344.53927 -344.53927 0.11914772 0.059869233 0.22612056 0.071453367 -344.53927 0 1739900 -344.53927 -344.53927 -0.0061806688 0.046886901 -0.043087691 -0.022341216 -344.53927 0 1740000 -344.53927 -344.53927 -0.067324426 -0.088174598 -0.083895245 -0.029903434 -344.53927 0 1740100 -344.53927 -344.53927 0.00155107 -0.00093553614 0.0015440998 0.0040446463 -344.53927 0 1740104 -344.53927 -344.53927 -2.0677492e-05 -0.00046495602 0.0010598861 -0.00065696257 -344.53927 0 Loop time of 23.069 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 = -344.531962582 -344.539271552 -344.539271552 Force two-norm initial, final = 1.46305 1.05405e-05 Force max component initial, final = 1.37637 2.72721e-06 Final line search alpha, max atom move = 1 2.72721e-06 Iterations, force evaluations = 1096 2192 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.885 | 20.885 | 20.885 | 0.0 | 90.53 Neigh | 0.57579 | 0.57579 | 0.57579 | 0.0 | 2.50 Comm | 0.42038 | 0.42038 | 0.42038 | 0.0 | 1.82 Output | 0.00040293 | 0.00040293 | 0.00040293 | 0.0 | 0.00 Modify | 0.022659 | 0.022659 | 0.022659 | 0.0 | 0.10 Other | | 1.164 | | | 5.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5890 ave 5890 max 5890 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35858 ave 35858 max 35858 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35858 Ave neighs/atom = 309.121 Neighbor list builds = 78 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 : 1740104 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1740104 -344.36091 -344.36091 296.17804 -193.35418 -168.43794 1250.3262 -344.36091 0 1740200 -344.36981 -344.36981 -3.1238675 20.22705 -29.092645 -0.50600707 -344.36981 0 1740300 -344.36995 -344.36995 -1.2001081 -0.30630586 -1.666744 -1.6272744 -344.36995 0 1740400 -344.36995 -344.36995 -1.1995303 -0.69331672 -1.7580376 -1.1472368 -344.36995 0 1740500 -344.36995 -344.36995 0.03929223 0.045455569 0.020444321 0.0519768 -344.36995 0 1740600 -344.36995 -344.36995 -0.0013717586 0.017075567 0.0020654622 -0.023256305 -344.36995 0 1740625 -344.36995 -344.36995 -0.0011009397 -0.00061445763 -0.00081106419 -0.0018772973 -344.36995 0 Loop time of 11.4174 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 = -344.360905445 -344.369951651 -344.369951651 Force two-norm initial, final = 1.62798 3.25229e-06 Force max component initial, final = 1.53438 2.30333e-06 Final line search alpha, max atom move = 1 2.30333e-06 Iterations, force evaluations = 521 1042 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.9716 | 9.9716 | 9.9716 | 0.0 | 87.34 Neigh | 0.76404 | 0.76404 | 0.76404 | 0.0 | 6.69 Comm | 0.2362 | 0.2362 | 0.2362 | 0.0 | 2.07 Output | 0.00020814 | 0.00020814 | 0.00020814 | 0.0 | 0.00 Modify | 0.021457 | 0.021457 | 0.021457 | 0.0 | 0.19 Other | | 0.4239 | | | 3.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5890 ave 5890 max 5890 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35814 ave 35814 max 35814 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35814 Ave neighs/atom = 308.741 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 : 1740625 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1740625 -344.18461 -344.18461 311.03137 -264.95591 -125.58773 1323.6377 -344.18461 0 1740700 -344.19417 -344.19417 -6.5413796 44.653524 34.042755 -98.320418 -344.19417 0 1740800 -344.19436 -344.19436 3.9757746 5.7838116 0.67543522 5.468077 -344.19436 0 1740900 -344.19437 -344.19437 0.77799795 4.0066924 -3.2859097 1.6132112 -344.19437 0 1741000 -344.19437 -344.19437 -0.0030604854 -0.15570437 -0.028399537 0.17492245 -344.19437 0 1741100 -344.19437 -344.19437 1.5356133 2.3027402 1.3313263 0.9727733 -344.19437 0 1741200 -344.19437 -344.19437 -0.0056344367 -0.0079356441 -0.0058533667 -0.0031142994 -344.19437 0 1741300 -344.19437 -344.19437 -2.1444552e-05 -7.9796101e-05 3.1978373e-05 -1.6515927e-05 -344.19437 0 1741333 -344.19437 -344.19437 2.5661905e-05 -0.00014169388 -6.9942911e-05 0.0002886225 -344.19437 0 Loop time of 15.2744 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 = -344.184608099 -344.194367978 -344.194367978 Force two-norm initial, final = 1.72786 4.04997e-07 Force max component initial, final = 1.62489 3.54245e-07 Final line search alpha, max atom move = 1 3.54245e-07 Iterations, force evaluations = 708 1416 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.455 | 13.455 | 13.455 | 0.0 | 88.09 Neigh | 0.66706 | 0.66706 | 0.66706 | 0.0 | 4.37 Comm | 0.32396 | 0.32396 | 0.32396 | 0.0 | 2.12 Output | 0.00027704 | 0.00027704 | 0.00027704 | 0.0 | 0.00 Modify | 0.0015345 | 0.0015345 | 0.0015345 | 0.0 | 0.01 Other | | 0.8266 | | | 5.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5898 ave 5898 max 5898 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35787 ave 35787 max 35787 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35787 Ave neighs/atom = 308.509 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 : 1741333 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1741333 -344.01212 -344.01212 309.54264 -306.86737 -90.41219 1325.9075 -344.01212 0 1741400 -344.02145 -344.02145 -18.085521 -7.189563 -15.681951 -31.385048 -344.02145 0 1741500 -344.02164 -344.02164 0.63056973 0.67471229 0.54684791 0.670149 -344.02164 0 1741600 -344.02164 -344.02164 0.42166871 2.1062572 -0.57320891 -0.26804216 -344.02164 0 1741700 -344.02164 -344.02164 0.023903087 0.013785791 0.035790692 0.022132778 -344.02164 0 1741800 -344.02164 -344.02164 0.04340798 0.010808102 0.038902664 0.080513174 -344.02164 0 1741900 -344.02164 -344.02164 0.00030436896 0.00024208695 -0.0012261453 0.0018971652 -344.02164 0 1742000 -344.02164 -344.02164 -1.076857e-05 -2.878657e-05 -0.0001975209 0.00019400176 -344.02164 0 1742094 -344.02164 -344.02164 3.3612472e-06 2.2986795e-05 2.2190869e-05 -3.5093922e-05 -344.02164 0 Loop time of 16.2211 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 = -344.012122358 -344.021642602 -344.021642602 Force two-norm initial, final = 1.73686 5.96367e-08 Force max component initial, final = 1.62825 4.30892e-08 Final line search alpha, max atom move = 1 4.30892e-08 Iterations, force evaluations = 761 1522 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.618 | 14.618 | 14.618 | 0.0 | 90.12 Neigh | 0.50441 | 0.50441 | 0.50441 | 0.0 | 3.11 Comm | 0.26492 | 0.26492 | 0.26492 | 0.0 | 1.63 Output | 0.00027132 | 0.00027132 | 0.00027132 | 0.0 | 0.00 Modify | 0.022045 | 0.022045 | 0.022045 | 0.0 | 0.14 Other | | 0.8114 | | | 5.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5890 ave 5890 max 5890 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35783 ave 35783 max 35783 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35783 Ave neighs/atom = 308.474 Neighbor list builds = 77 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 : 1742094 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1742094 -343.85067 -343.85067 287.51159 -335.88917 -66.299459 1264.7234 -343.85067 0 1742100 -343.85631 -343.85631 87.458101 126.6725 48.794475 86.907329 -343.85631 0 1742200 -343.85908 -343.85908 -16.481821 3.693646 0.35529567 -53.494405 -343.85908 0 1742300 -343.85914 -343.85914 -1.271752 0.51793612 -3.6205571 -0.7126351 -343.85914 0 1742400 -343.85915 -343.85915 0.55911121 0.32192575 0.65120572 0.70420216 -343.85915 0 1742500 -343.85915 -343.85915 0.13343578 0.061608113 0.26318123 0.075517998 -343.85915 0 1742549 -343.85915 -343.85915 -0.014180128 -0.015600808 -0.019932269 -0.0070073082 -343.85915 0 Loop time of 10.3323 on 1 procs for 455 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.850674086 -343.859147688 -343.859147688 Force two-norm initial, final = 1.66687 3.80065e-05 Force max component initial, final = 1.55367 2.44931e-05 Final line search alpha, max atom move = 1 2.44931e-05 Iterations, force evaluations = 455 910 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.8619 | 8.8619 | 8.8619 | 0.0 | 85.77 Neigh | 0.82215 | 0.82215 | 0.82215 | 0.0 | 7.96 Comm | 0.17722 | 0.17722 | 0.17722 | 0.0 | 1.72 Output | 0.00024414 | 0.00024414 | 0.00024414 | 0.0 | 0.00 Modify | 0.0011249 | 0.0011249 | 0.0011249 | 0.0 | 0.01 Other | | 0.4697 | | | 4.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5890 ave 5890 max 5890 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35803 ave 35803 max 35803 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35803 Ave neighs/atom = 308.647 Neighbor list builds = 130 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 : 1742549 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1742549 -343.70555 -343.70555 262.65732 -324.40739 -44.567184 1156.9465 -343.70555 0 1742600 -343.71227 -343.71227 19.810556 -7.372037 41.729229 25.074477 -343.71227 0 1742700 -343.71251 -343.71251 1.2101082 0.57135498 -1.6575476 4.7165171 -343.71251 0 1742800 -343.71251 -343.71251 2.775639 0.088902385 1.606262 6.6317525 -343.71251 0 1742900 -343.71251 -343.71251 -0.46035854 -0.52664467 -0.56657023 -0.28786072 -343.71251 0 1743000 -343.71251 -343.71251 0.054187227 -0.00089687272 -0.10223328 0.26569184 -343.71251 0 1743100 -343.71251 -343.71251 -0.0049368017 -0.012451469 -0.0033860779 0.0010271422 -343.71251 0 1743200 -343.71251 -343.71251 0.0014567842 0.0036724237 0.001386176 -0.00068824705 -343.71251 0 1743213 -343.71251 -343.71251 0.00025591666 0.00051339641 0.00061733776 -0.00036298418 -343.71251 0 Loop time of 14.3652 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 = -343.705547825 -343.71251299 -343.71251299 Force two-norm initial, final = 1.52873 1.72121e-06 Force max component initial, final = 1.42177 7.58843e-07 Final line search alpha, max atom move = 1 7.58843e-07 Iterations, force evaluations = 664 1328 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.927 | 12.927 | 12.927 | 0.0 | 89.99 Neigh | 0.50256 | 0.50256 | 0.50256 | 0.0 | 3.50 Comm | 0.34604 | 0.34604 | 0.34604 | 0.0 | 2.41 Output | 0.00030804 | 0.00030804 | 0.00030804 | 0.0 | 0.00 Modify | 0.0017364 | 0.0017364 | 0.0017364 | 0.0 | 0.01 Other | | 0.5875 | | | 4.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5881 ave 5881 max 5881 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35760 ave 35760 max 35760 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35760 Ave neighs/atom = 308.276 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 : 1743213 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1743213 -343.58021 -343.58021 232.27133 -289.95707 -26.804718 1013.5758 -343.58021 0 1743300 -343.58545 -343.58545 -18.529639 -35.127657 -3.1404447 -17.320816 -343.58545 0 1743400 -343.58552 -343.58552 1.9475421 -0.22314705 9.1673887 -3.1016154 -343.58552 0 1743500 -343.58552 -343.58552 -0.44001783 1.0403535 -0.76218344 -1.5982236 -343.58552 0 1743600 -343.58552 -343.58552 -0.48728051 -1.7720442 -0.1824048 0.49260749 -343.58552 0 1743700 -343.58552 -343.58552 0.066985051 0.057919812 0.11455077 0.028484569 -343.58552 0 1743800 -343.58552 -343.58552 -3.6631069e-05 -2.7449253e-06 -3.5500594e-05 -7.1647689e-05 -343.58552 0 1743900 -343.58552 -343.58552 5.7379057e-07 1.4523749e-06 -1.4237544e-06 1.6927512e-06 -343.58552 0 1743961 -343.58552 -343.58552 -5.958873e-09 -1.4328453e-08 -2.5924817e-09 -9.5568443e-10 -343.58552 0 Loop time of 16.3535 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 = -343.580211867 -343.585524889 -343.585524889 Force two-norm initial, final = 1.34026 3.71673e-11 Force max component initial, final = 1.246 1.76222e-11 Final line search alpha, max atom move = 1 1.76222e-11 Iterations, force evaluations = 748 1496 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.292 | 14.292 | 14.292 | 0.0 | 87.39 Neigh | 0.82894 | 0.82894 | 0.82894 | 0.0 | 5.07 Comm | 0.39065 | 0.39065 | 0.39065 | 0.0 | 2.39 Output | 0.00030303 | 0.00030303 | 0.00030303 | 0.0 | 0.00 Modify | 0.0019171 | 0.0019171 | 0.0019171 | 0.0 | 0.01 Other | | 0.8402 | | | 5.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5880 ave 5880 max 5880 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35767 ave 35767 max 35767 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35767 Ave neighs/atom = 308.336 Neighbor list builds = 118 Dangerous builds = 76 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1743961 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1743961 -343.47677 -343.47677 192.91088 -249.27463 -20.535478 848.54275 -343.47677 0 1744000 -343.48023 -343.48023 -29.328268 -84.51616 -28.323925 24.855281 -343.48023 0 1744100 -343.48041 -343.48041 -1.6711762 -1.400305 -1.9262917 -1.6869319 -343.48041 0 1744200 -343.48041 -343.48041 -4.01348 -4.58411 -2.5336802 -4.9226498 -343.48041 0 1744300 -343.48041 -343.48041 0.0006547724 0.74475517 0.23816795 -0.98095881 -343.48041 0 1744400 -343.48041 -343.48041 0.0053189863 0.15999312 0.43011906 -0.57415522 -343.48041 0 1744500 -343.48041 -343.48041 0.24940331 0.33652351 0.1247397 0.28694674 -343.48041 0 1744600 -343.48041 -343.48041 -0.11876679 -0.12531125 -0.11955482 -0.1114343 -343.48041 0 1744700 -343.48041 -343.48041 -0.0010363675 -0.017978395 -0.063589182 0.078458474 -343.48041 0 1744800 -343.48041 -343.48041 -0.00010316478 0.00017835533 4.1323533e-05 -0.00052917319 -343.48041 0 1744839 -343.48041 -343.48041 2.7262558e-05 -0.00019579208 0.00020951455 6.80652e-05 -343.48041 0 Loop time of 18.6815 on 1 procs for 878 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.476767766 -343.48041486 -343.48041486 Force two-norm initial, final = 1.12352 3.72199e-07 Force max component initial, final = 1.04344 2.57688e-07 Final line search alpha, max atom move = 1 2.57688e-07 Iterations, force evaluations = 878 1756 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.64 | 16.64 | 16.64 | 0.0 | 89.07 Neigh | 0.52471 | 0.52471 | 0.52471 | 0.0 | 2.81 Comm | 0.28449 | 0.28449 | 0.28449 | 0.0 | 1.52 Output | 0.02079 | 0.02079 | 0.02079 | 0.0 | 0.11 Modify | 0.0019889 | 0.0019889 | 0.0019889 | 0.0 | 0.01 Other | | 1.209 | | | 6.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5878 ave 5878 max 5878 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35742 ave 35742 max 35742 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35742 Ave neighs/atom = 308.121 Neighbor list builds = 76 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 : 1744839 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1744839 -343.39675 -343.39675 140.99183 -199.23852 -16.291822 638.50582 -343.39675 0 1744900 -343.39885 -343.39885 -18.628445 -15.811094 -14.893345 -25.180896 -343.39885 0 1745000 -343.3989 -343.3989 -1.1327785 -1.7274007 -0.93539156 -0.73554325 -343.3989 0 1745100 -343.3989 -343.3989 -1.5992012 -1.3649441 -1.601925 -1.8307345 -343.3989 0 1745200 -343.3989 -343.3989 -0.49604305 -0.3474724 -0.54322309 -0.59743367 -343.3989 0 1745300 -343.3989 -343.3989 0.37199244 -0.23658551 0.3020929 1.0504699 -343.3989 0 1745400 -343.3989 -343.3989 -0.0090694023 -0.010221703 -0.0023117549 -0.014674749 -343.3989 0 1745500 -343.3989 -343.3989 5.0271927e-05 -7.0694372e-06 -0.00022873367 0.00038661889 -343.3989 0 1745511 -343.3989 -343.3989 -1.8897607e-05 -0.00026776998 0.00014408018 6.6996977e-05 -343.3989 0 Loop time of 14.3451 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 = -343.396750544 -343.398904888 -343.398904888 Force two-norm initial, final = 0.850943 4.07311e-07 Force max component initial, final = 0.785363 3.29451e-07 Final line search alpha, max atom move = 1 3.29451e-07 Iterations, force evaluations = 672 1344 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.815 | 12.815 | 12.815 | 0.0 | 89.33 Neigh | 0.48376 | 0.48376 | 0.48376 | 0.0 | 3.37 Comm | 0.29062 | 0.29062 | 0.29062 | 0.0 | 2.03 Output | 0.00029922 | 0.00029922 | 0.00029922 | 0.0 | 0.00 Modify | 0.0014553 | 0.0014553 | 0.0014553 | 0.0 | 0.01 Other | | 0.754 | | | 5.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5878 ave 5878 max 5878 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35754 ave 35754 max 35754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35754 Ave neighs/atom = 308.224 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 : 1745511 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1745511 -343.34092 -343.34092 108.48694 -129.93475 -9.022625 464.4182 -343.34092 0 1745600 -343.342 -343.342 2.039365 3.7184835 -2.4382538 4.8378653 -343.342 0 1745700 -343.34201 -343.34201 1.3823812 1.2097424 1.0126402 1.924761 -343.34201 0 1745800 -343.34201 -343.34201 -1.0164473 -2.3483948 -1.8041436 1.1031966 -343.34201 0 1745900 -343.34201 -343.34201 0.033837292 -0.11767542 0.034736863 0.18445044 -343.34201 0 1746000 -343.34201 -343.34201 0.20062678 0.33830478 0.1125554 0.15102017 -343.34201 0 1746100 -343.34201 -343.34201 -0.01386115 -0.0039177843 -0.068806344 0.031140679 -343.34201 0 1746200 -343.34201 -343.34201 -0.0085211391 -0.0078605775 -0.0032673497 -0.01443549 -343.34201 0 1746300 -343.34201 -343.34201 3.9438577e-05 8.5650644e-05 8.7658636e-06 2.3899223e-05 -343.34201 0 1746400 -343.34201 -343.34201 -1.0605336e-07 -9.5364953e-08 -1.1688577e-07 -1.0590936e-07 -343.34201 0 1746500 -343.34201 -343.34201 -8.2886338e-09 -1.7652273e-09 9.0982619e-09 -3.2198936e-08 -343.34201 0 1746563 -343.34201 -343.34201 4.174419e-09 2.4279002e-09 4.7349414e-09 5.3604154e-09 -343.34201 0 Loop time of 22.1308 on 1 procs for 1052 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.340917079 -343.342011223 -343.342011223 Force two-norm initial, final = 0.612534 1.33358e-11 Force max component initial, final = 0.571347 6.59444e-12 Final line search alpha, max atom move = 1 6.59444e-12 Iterations, force evaluations = 1052 2104 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.406 | 20.406 | 20.406 | 0.0 | 92.21 Neigh | 0.32959 | 0.32959 | 0.32959 | 0.0 | 1.49 Comm | 0.39558 | 0.39558 | 0.39558 | 0.0 | 1.79 Output | 0.00041223 | 0.00041223 | 0.00041223 | 0.0 | 0.00 Modify | 0.0023172 | 0.0023172 | 0.0023172 | 0.0 | 0.01 Other | | 0.997 | | | 4.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5886 ave 5886 max 5886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35770 ave 35770 max 35770 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35770 Ave neighs/atom = 308.362 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 : 1746563 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1746563 -343.30984 -343.30984 53.740831 -79.053602 -1.6574438 241.93354 -343.30984 0 1746600 -343.31016 -343.31016 -13.361802 -5.8330936 -14.625275 -19.627039 -343.31016 0 1746700 -343.31017 -343.31017 -1.1353243 -1.0305016 -0.30881199 -2.0666592 -343.31017 0 1746800 -343.31018 -343.31018 -1.1536581 -1.2770298 -1.1005419 -1.0834026 -343.31018 0 1746900 -343.31018 -343.31018 -0.10961757 -0.080919915 -0.030110744 -0.21782206 -343.31018 0 1747000 -343.31018 -343.31018 0.00092850108 -0.0020242485 0.0036244921 0.0011852596 -343.31018 0 1747100 -343.31018 -343.31018 0.00015867632 0.00015026176 0.00024964951 7.6117683e-05 -343.31018 0 1747200 -343.31018 -343.31018 2.393674e-06 1.3333198e-05 -4.3047906e-06 -1.8473853e-06 -343.31018 0 1747300 -343.31018 -343.31018 2.095081e-08 1.1531533e-07 7.6341034e-08 -1.2880393e-07 -343.31018 0 1747400 -343.31018 -343.31018 -1.4906305e-09 1.04564e-08 -3.2337263e-09 -1.1694565e-08 -343.31018 0 1747478 -343.31018 -343.31018 -1.170544e-08 -4.7873564e-09 -1.4075881e-08 -1.6253081e-08 -343.31018 0 Loop time of 19.4219 on 1 procs for 915 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.309839556 -343.310175598 -343.310175598 Force two-norm initial, final = 0.324657 2.725e-11 Force max component initial, final = 0.29768 1.99979e-11 Final line search alpha, max atom move = 1 1.99979e-11 Iterations, force evaluations = 915 1830 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.565 | 17.565 | 17.565 | 0.0 | 90.44 Neigh | 0.4545 | 0.4545 | 0.4545 | 0.0 | 2.34 Comm | 0.30667 | 0.30667 | 0.30667 | 0.0 | 1.58 Output | 0.00032806 | 0.00032806 | 0.00032806 | 0.0 | 0.00 Modify | 0.022324 | 0.022324 | 0.022324 | 0.0 | 0.11 Other | | 1.074 | | | 5.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5886 ave 5886 max 5886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35766 ave 35766 max 35766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35766 Ave neighs/atom = 308.328 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 : 1747478 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1747478 -343.30367 -343.30367 18.014593 -12.304824 0.026100847 66.322503 -343.30367 0 1747500 -343.3037 -343.3037 -13.447767 -15.569662 -9.1345925 -15.639046 -343.3037 0 1747600 -343.30371 -343.30371 -0.37809932 -0.96073075 -1.3315596 1.1579924 -343.30371 0 1747700 -343.30371 -343.30371 -1.7986417 -3.0555761 -1.628934 -0.7114149 -343.30371 0 1747800 -343.30371 -343.30371 0.13556621 0.0024401036 0.17768985 0.22656867 -343.30371 0 1747900 -343.30371 -343.30371 -4.7698568e-05 -0.00015870301 0.00025341214 -0.00023780484 -343.30371 0 1747985 -343.30371 -343.30371 6.2482215e-07 -1.3723787e-06 3.8799387e-06 -6.3309358e-07 -343.30371 0 Loop time of 10.5902 on 1 procs for 507 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.303666641 -343.303708216 -343.303708216 Force two-norm initial, final = 0.087267 1.25871e-08 Force max component initial, final = 0.0816108 4.77442e-09 Final line search alpha, max atom move = 1 4.77442e-09 Iterations, force evaluations = 507 1014 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.4499 | 9.4499 | 9.4499 | 0.0 | 89.23 Neigh | 0.142 | 0.142 | 0.142 | 0.0 | 1.34 Comm | 0.19618 | 0.19618 | 0.19618 | 0.0 | 1.85 Output | 0.00021315 | 0.00021315 | 0.00021315 | 0.0 | 0.00 Modify | 0.0010834 | 0.0010834 | 0.0010834 | 0.0 | 0.01 Other | | 0.8008 | | | 7.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5877 ave 5877 max 5877 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35770 ave 35770 max 35770 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35770 Ave neighs/atom = 308.362 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 : 1747985 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1747985 -343.32243 -343.32243 -44.789462 35.18038 -2.1953875 -167.35338 -343.32243 0 1748000 -343.32254 -343.32254 -33.581912 -5.0057472 -60.639867 -35.100123 -343.32254 0 1748100 -343.32257 -343.32257 0.54888006 -2.219697 0.82945916 3.036878 -343.32257 0 1748200 -343.32257 -343.32257 0.090119441 1.2395818 -1.2158138 0.24659025 -343.32257 0 1748300 -343.32257 -343.32257 0.066346899 0.34447309 -0.055597729 -0.089834667 -343.32257 0 1748400 -343.32257 -343.32257 0.16390212 0.065212754 0.078447293 0.3480463 -343.32257 0 1748500 -343.32257 -343.32257 -0.10240887 -0.052408178 -0.14477649 -0.11004193 -343.32257 0 1748581 -343.32257 -343.32257 -0.054812032 -0.037709593 -0.081324024 -0.045402479 -343.32257 0 Loop time of 12.5694 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 = -343.322428504 -343.322567739 -343.322567739 Force two-norm initial, final = 0.216845 0.000144769 Force max component initial, final = 0.205936 0.000100068 Final line search alpha, max atom move = 1 0.000100068 Iterations, force evaluations = 596 1192 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.316 | 11.316 | 11.316 | 0.0 | 90.03 Neigh | 0.36711 | 0.36711 | 0.36711 | 0.0 | 2.92 Comm | 0.27617 | 0.27617 | 0.27617 | 0.0 | 2.20 Output | 0.00023603 | 0.00023603 | 0.00023603 | 0.0 | 0.00 Modify | 0.01752 | 0.01752 | 0.01752 | 0.0 | 0.14 Other | | 0.5925 | | | 4.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5877 ave 5877 max 5877 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35770 ave 35770 max 35770 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35770 Ave neighs/atom = 308.362 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 : 1748581 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1748581 -343.36584 -343.36584 -78.412312 105.34246 4.129418 -344.70882 -343.36584 0 1748600 -343.36639 -343.36639 -15.515897 -3.4621744 -30.104772 -12.980745 -343.36639 0 1748700 -343.36647 -343.36647 1.1499288 0.32997013 0.20091705 2.9188993 -343.36647 0 1748800 -343.36648 -343.36648 0.45154343 0.73070264 0.66108876 -0.037161095 -343.36648 0 1748900 -343.36648 -343.36648 0.11708716 0.092662718 -0.083148239 0.34174701 -343.36648 0 1749000 -343.36648 -343.36648 0.0019792457 0.00185577 0.0018933232 0.0021886438 -343.36648 0 1749100 -343.36648 -343.36648 0.00056067849 0.003802289 -0.00087019475 -0.0012500588 -343.36648 0 1749200 -343.36648 -343.36648 -6.5571897e-06 3.578728e-06 -3.6920463e-06 -1.9558251e-05 -343.36648 0 1749300 -343.36648 -343.36648 -1.3163015e-08 1.1238789e-07 -1.9667378e-07 4.4796839e-08 -343.36648 0 1749399 -343.36648 -343.36648 -5.8062388e-09 -4.2906899e-09 -9.9244026e-09 -3.2036238e-09 -343.36648 0 Loop time of 17.0649 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 = -343.365837327 -343.366475369 -343.366475369 Force two-norm initial, final = 0.457912 2.17397e-11 Force max component initial, final = 0.424154 1.22107e-11 Final line search alpha, max atom move = 1 1.22107e-11 Iterations, force evaluations = 818 1636 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.198 | 15.198 | 15.198 | 0.0 | 89.06 Neigh | 0.40657 | 0.40657 | 0.40657 | 0.0 | 2.38 Comm | 0.2539 | 0.2539 | 0.2539 | 0.0 | 1.49 Output | 0.00032711 | 0.00032711 | 0.00032711 | 0.0 | 0.00 Modify | 0.02213 | 0.02213 | 0.02213 | 0.0 | 0.13 Other | | 1.184 | | | 6.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5869 ave 5869 max 5869 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35758 ave 35758 max 35758 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35758 Ave neighs/atom = 308.259 Neighbor list builds = 52 Dangerous builds = 28 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1749399 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1749399 -343.4335 -343.4335 -122.94652 153.37326 5.9209742 -528.13379 -343.4335 0 1749400 -343.43361 -343.43361 78.023611 103.80194 59.513102 70.755788 -343.43361 0 1749500 -343.435 -343.435 0.52677855 2.6940884 -7.5483214 6.4345687 -343.435 0 1749600 -343.43502 -343.43502 -0.97812347 -0.73223403 -1.3354182 -0.86671819 -343.43502 0 1749700 -343.43502 -343.43502 0.51263981 0.58268193 0.62763628 0.32760122 -343.43502 0 1749800 -343.43502 -343.43502 -0.040651644 -0.033916762 -0.018796352 -0.069241818 -343.43502 0 1749900 -343.43502 -343.43502 -0.016895504 -0.055170808 0.03476249 -0.030278194 -343.43502 0 1750000 -343.43502 -343.43502 -0.018479866 -0.021907946 -0.027954387 -0.0055772643 -343.43502 0 1750041 -343.43502 -343.43502 0.00032302617 -0.00075198672 0.0044440048 -0.0027229396 -343.43502 0 Loop time of 14.1416 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 = -343.433500427 -343.435017411 -343.435017411 Force two-norm initial, final = 0.699051 9.25167e-06 Force max component initial, final = 0.649781 5.46689e-06 Final line search alpha, max atom move = 1 5.46689e-06 Iterations, force evaluations = 642 1284 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.236 | 12.236 | 12.236 | 0.0 | 86.52 Neigh | 0.84477 | 0.84477 | 0.84477 | 0.0 | 5.97 Comm | 0.3511 | 0.3511 | 0.3511 | 0.0 | 2.48 Output | 0.00028491 | 0.00028491 | 0.00028491 | 0.0 | 0.00 Modify | 0.021711 | 0.021711 | 0.021711 | 0.0 | 0.15 Other | | 0.6878 | | | 4.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5871 ave 5871 max 5871 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35739 ave 35739 max 35739 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35739 Ave neighs/atom = 308.095 Neighbor list builds = 130 Dangerous builds = 84 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1750041 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1750041 -343.52502 -343.52502 -155.21007 216.97349 11.58849 -694.19219 -343.52502 0 1750100 -343.52762 -343.52762 -42.603974 -76.14013 -44.656506 -7.015285 -343.52762 0 1750200 -343.52771 -343.52771 -0.34456078 -3.9872767 2.1026767 0.85091765 -343.52771 0 1750300 -343.52772 -343.52772 5.7075606 9.7002483 1.2721685 6.1502651 -343.52772 0 1750400 -343.52772 -343.52772 -1.1839753 -0.708982 -0.13217763 -2.7107663 -343.52772 0 1750500 -343.52772 -343.52772 0.012507861 0.21446107 0.13129779 -0.30823528 -343.52772 0 1750600 -343.52772 -343.52772 0.030205416 -0.11463202 -0.086139601 0.29138787 -343.52772 0 1750700 -343.52772 -343.52772 -0.10383246 -0.10386419 0.033134218 -0.24076741 -343.52772 0 1750800 -343.52772 -343.52772 -0.00090206867 -0.0064326799 -0.0030487295 0.0067752034 -343.52772 0 1750900 -343.52772 -343.52772 -2.924292e-05 -0.00021759082 0.00029526811 -0.00016540605 -343.52772 0 1751000 -343.52772 -343.52772 -6.2432467e-05 -8.3956e-05 -1.3450361e-05 -8.9891041e-05 -343.52772 0 1751043 -343.52772 -343.52772 1.1792508e-05 -1.6007585e-05 4.0171341e-05 1.1213769e-05 -343.52772 0 Loop time of 21.4526 on 1 procs for 1002 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.525024889 -343.52771761 -343.52771761 Force two-norm initial, final = 0.924655 5.50495e-08 Force max component initial, final = 0.85394 4.94076e-08 Final line search alpha, max atom move = 1 4.94076e-08 Iterations, force evaluations = 1002 2004 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.328 | 19.328 | 19.328 | 0.0 | 90.10 Neigh | 0.73492 | 0.73492 | 0.73492 | 0.0 | 3.43 Comm | 0.4494 | 0.4494 | 0.4494 | 0.0 | 2.09 Output | 0.00036693 | 0.00036693 | 0.00036693 | 0.0 | 0.00 Modify | 0.0020783 | 0.0020783 | 0.0020783 | 0.0 | 0.01 Other | | 0.9378 | | | 4.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5872 ave 5872 max 5872 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35748 ave 35748 max 35748 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35748 Ave neighs/atom = 308.172 Neighbor list builds = 119 Dangerous builds = 79 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1751043 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1751043 -343.63917 -343.63917 -196.79554 254.76338 18.258866 -863.40885 -343.63917 0 1751100 -343.64317 -343.64317 -1.4039449 8.5518078 -26.984892 14.22125 -343.64317 0 1751200 -343.64334 -343.64334 0.52946026 4.2089505 1.0868766 -3.7074463 -343.64334 0 1751300 -343.64335 -343.64335 -0.33079689 0.24686938 0.97179701 -2.2110571 -343.64335 0 1751400 -343.64335 -343.64335 -0.99853186 -1.7850641 -0.091973229 -1.1185582 -343.64335 0 1751500 -343.64335 -343.64335 0.095423441 0.22442923 0.149579 -0.087737907 -343.64335 0 1751600 -343.64335 -343.64335 0.076537022 0.065503307 0.082871543 0.081236216 -343.64335 0 1751688 -343.64335 -343.64335 -0.0073483285 -0.007170983 -0.01432255 -0.00055145235 -343.64335 0 Loop time of 14.306 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 = -343.639166295 -343.643347853 -343.643347853 Force two-norm initial, final = 1.14416 2.36164e-05 Force max component initial, final = 1.06186 1.76109e-05 Final line search alpha, max atom move = 1 1.76109e-05 Iterations, force evaluations = 645 1290 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.277 | 12.277 | 12.277 | 0.0 | 85.81 Neigh | 0.88995 | 0.88995 | 0.88995 | 0.0 | 6.22 Comm | 0.36482 | 0.36482 | 0.36482 | 0.0 | 2.55 Output | 0.00023198 | 0.00023198 | 0.00023198 | 0.0 | 0.00 Modify | 0.0013773 | 0.0013773 | 0.0013773 | 0.0 | 0.01 Other | | 0.773 | | | 5.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5881 ave 5881 max 5881 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35767 ave 35767 max 35767 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35767 Ave neighs/atom = 308.336 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 : 1751688 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1751688 -343.77428 -343.77428 -221.33085 292.15465 35.84646 -991.99366 -343.77428 0 1751700 -343.77873 -343.77873 16.472527 -50.495721 101.22824 -1.3149377 -343.77873 0 1751800 -343.77993 -343.77993 -4.5158594 -5.191329 -9.6023365 1.2460873 -343.77993 0 1751900 -343.77996 -343.77996 0.34996377 2.0813858 0.93376847 -1.9652629 -343.77996 0 1752000 -343.77997 -343.77997 1.2948942 1.746931 1.9001991 0.23755236 -343.77997 0 1752100 -343.77997 -343.77997 1.2640118 0.50832256 0.26004777 3.023665 -343.77997 0 1752200 -343.77997 -343.77997 0.0012736299 -0.023379588 0.019931711 0.0072687671 -343.77997 0 1752300 -343.77997 -343.77997 -0.032292468 0.015256133 -0.020878225 -0.091255313 -343.77997 0 1752400 -343.77997 -343.77997 0.19249849 0.08652677 0.29068602 0.20028269 -343.77997 0 1752500 -343.77997 -343.77997 -0.00023085518 0.0011426452 0.00014209119 -0.0019773019 -343.77997 0 1752532 -343.77997 -343.77997 5.1778481e-05 4.1959173e-05 2.2357871e-05 9.1018399e-05 -343.77997 0 Loop time of 18.0716 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 = -343.774278725 -343.779967159 -343.779967159 Force two-norm initial, final = 1.31569 1.78706e-07 Force max component initial, final = 1.21967 1.11919e-07 Final line search alpha, max atom move = 1 1.11919e-07 Iterations, force evaluations = 844 1688 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.967 | 15.967 | 15.967 | 0.0 | 88.35 Neigh | 0.71159 | 0.71159 | 0.71159 | 0.0 | 3.94 Comm | 0.25616 | 0.25616 | 0.25616 | 0.0 | 1.42 Output | 0.00034618 | 0.00034618 | 0.00034618 | 0.0 | 0.00 Modify | 0.018019 | 0.018019 | 0.018019 | 0.0 | 0.10 Other | | 1.119 | | | 6.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5881 ave 5881 max 5881 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35795 ave 35795 max 35795 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35795 Ave neighs/atom = 308.578 Neighbor list builds = 115 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 : 1752532 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1752532 -343.92743 -343.92743 -254.89053 301.89064 48.863954 -1115.4262 -343.92743 0 1752600 -343.93444 -343.93444 19.621927 94.09848 -31.323403 -3.9092971 -343.93444 0 1752700 -343.93467 -343.93467 -3.4596889 -4.2737099 -1.2341187 -4.8712383 -343.93467 0 1752800 -343.93468 -343.93468 1.5871033 1.8699397 1.7312061 1.1601641 -343.93468 0 1752900 -343.93468 -343.93468 0.25129534 0.13683581 0.42016892 0.19688128 -343.93468 0 1753000 -343.93468 -343.93468 -0.032434267 -0.11589927 0.29388679 -0.27529032 -343.93468 0 1753100 -343.93468 -343.93468 -0.12964746 -0.16559931 -0.098921908 -0.12442115 -343.93468 0 1753183 -343.93468 -343.93468 0.031675217 0.045431596 0.024484955 0.0251091 -343.93468 0 Loop time of 14.2211 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 = -343.927431583 -343.934676658 -343.934676658 Force two-norm initial, final = 1.47045 7.75022e-05 Force max component initial, final = 1.37101 5.58117e-05 Final line search alpha, max atom move = 1 5.58117e-05 Iterations, force evaluations = 651 1302 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.33 | 12.33 | 12.33 | 0.0 | 86.70 Neigh | 0.88642 | 0.88642 | 0.88642 | 0.0 | 6.23 Comm | 0.22852 | 0.22852 | 0.22852 | 0.0 | 1.61 Output | 0.016582 | 0.016582 | 0.016582 | 0.0 | 0.12 Modify | 0.021669 | 0.021669 | 0.021669 | 0.0 | 0.15 Other | | 0.7383 | | | 5.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5873 ave 5873 max 5873 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35822 ave 35822 max 35822 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35822 Ave neighs/atom = 308.81 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 : 1753183 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1753183 -344.0943 -344.0943 -275.43849 293.58264 68.674014 -1188.5721 -344.0943 0 1753200 -344.10094 -344.10094 308.6159 466.44878 160.43484 298.96407 -344.10094 0 1753300 -344.10261 -344.10261 13.478008 49.219621 -16.827646 8.042048 -344.10261 0 1753400 -344.10275 -344.10275 0.77880202 -0.037839875 1.1875122 1.1867338 -344.10275 0 1753500 -344.10275 -344.10275 -0.48276794 -2.171583 -0.7047651 1.4280443 -344.10275 0 1753600 -344.10275 -344.10275 -0.12327512 -0.056682509 -0.26966815 -0.043474693 -344.10275 0 1753700 -344.10275 -344.10275 0.097022955 0.068849042 0.089323003 0.13289682 -344.10275 0 1753800 -344.10275 -344.10275 -0.023305282 -0.066745994 -0.043053806 0.039883954 -344.10275 0 1753808 -344.10275 -344.10275 -0.010738018 -0.0078024529 -0.0092958623 -0.015115738 -344.10275 0 Loop time of 13.9015 on 1 procs for 625 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -344.094303178 -344.102748937 -344.102748937 Force two-norm initial, final = 1.56007 2.92009e-05 Force max component initial, final = 1.46042 1.85757e-05 Final line search alpha, max atom move = 1 1.85757e-05 Iterations, force evaluations = 625 1250 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.758 | 11.758 | 11.758 | 0.0 | 84.58 Neigh | 1.0042 | 1.0042 | 1.0042 | 0.0 | 7.22 Comm | 0.34775 | 0.34775 | 0.34775 | 0.0 | 2.50 Output | 0.00030541 | 0.00030541 | 0.00030541 | 0.0 | 0.00 Modify | 0.0013976 | 0.0013976 | 0.0013976 | 0.0 | 0.01 Other | | 0.7903 | | | 5.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5881 ave 5881 max 5881 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35810 ave 35810 max 35810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35810 Ave neighs/atom = 308.707 Neighbor list builds = 145 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 : 1753808 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1753808 -344.26867 -344.26867 -285.19691 262.986 96.543554 -1215.1203 -344.26867 0 1753900 -344.2776 -344.2776 17.326425 36.874194 0.24450798 14.860573 -344.2776 0 1754000 -344.27774 -344.27774 0.83609717 1.1232405 0.98742526 0.39762576 -344.27774 0 1754100 -344.27774 -344.27774 1.6674025 2.2518826 1.5687334 1.1815915 -344.27774 0 1754200 -344.27774 -344.27774 0.26188871 0.19987954 0.31948939 0.26629719 -344.27774 0 1754300 -344.27774 -344.27774 -0.0072934804 -0.051877905 0.41471206 -0.38471459 -344.27774 0 1754400 -344.27774 -344.27774 -0.20311295 -0.14070482 -0.39550445 -0.073129587 -344.27774 0 1754500 -344.27774 -344.27774 0.0062204227 0.0022406563 -0.0030890153 0.019509627 -344.27774 0 1754600 -344.27774 -344.27774 -8.3991227e-05 -9.0003264e-05 -9.9337759e-05 -6.2632657e-05 -344.27774 0 1754700 -344.27774 -344.27774 7.4553384e-07 8.2164075e-07 6.3821768e-07 7.7674308e-07 -344.27774 0 1754800 -344.27774 -344.27774 8.2082934e-09 -9.4277051e-09 1.5038556e-08 1.9014029e-08 -344.27774 0 1754833 -344.27774 -344.27774 -1.2028676e-09 9.7490114e-10 1.5285772e-09 -6.1120813e-09 -344.27774 0 Loop time of 21.9468 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 = -344.26867136 -344.277744384 -344.277744384 Force two-norm initial, final = 1.58779 1.25244e-11 Force max component initial, final = 1.4925 7.5086e-12 Final line search alpha, max atom move = 1 7.5086e-12 Iterations, force evaluations = 1025 2050 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.563 | 19.563 | 19.563 | 0.0 | 89.14 Neigh | 0.79297 | 0.79297 | 0.79297 | 0.0 | 3.61 Comm | 0.52107 | 0.52107 | 0.52107 | 0.0 | 2.37 Output | 0.00046396 | 0.00046396 | 0.00046396 | 0.0 | 0.00 Modify | 0.002425 | 0.002425 | 0.002425 | 0.0 | 0.01 Other | | 1.067 | | | 4.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5881 ave 5881 max 5881 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35842 ave 35842 max 35842 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35842 Ave neighs/atom = 308.983 Neighbor list builds = 112 Dangerous builds = 70 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1754833 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1754833 -344.44251 -344.44251 -279.83606 213.31737 131.98351 -1184.8091 -344.44251 0 1754900 -344.45112 -344.45112 22.971589 -1.7326466 28.121291 42.526122 -344.45112 0 1755000 -344.45137 -344.45137 2.1200312 1.3054327 2.1395216 2.9151394 -344.45137 0 1755100 -344.45137 -344.45137 2.5080032 2.655807 1.9955315 2.8726711 -344.45137 0 1755200 -344.45137 -344.45137 -0.19820211 -0.93393555 0.44268444 -0.10335521 -344.45137 0 1755300 -344.45137 -344.45137 0.65396765 1.4636753 0.64689932 -0.14867168 -344.45137 0 1755400 -344.45137 -344.45137 -0.21914177 0.066908799 -0.16897119 -0.55536291 -344.45137 0 1755500 -344.45137 -344.45137 0.061836249 -0.00059345291 0.30679679 -0.12069459 -344.45137 0 1755600 -344.45137 -344.45137 -0.027396342 0.0059835705 -0.0055359232 -0.082636673 -344.45137 0 1755700 -344.45137 -344.45137 -0.056352314 -0.048341169 -0.047474113 -0.07324166 -344.45137 0 1755717 -344.45137 -344.45137 0.01758537 0.041234114 0.019170842 -0.0076488468 -344.45137 0 Loop time of 19.1197 on 1 procs for 884 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -344.442505714 -344.451372362 -344.451372362 Force two-norm initial, final = 1.5433 0.000108775 Force max component initial, final = 1.45474 5.06007e-05 Final line search alpha, max atom move = 1 5.06007e-05 Iterations, force evaluations = 884 1768 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.936 | 16.936 | 16.936 | 0.0 | 88.58 Neigh | 0.78641 | 0.78641 | 0.78641 | 0.0 | 4.11 Comm | 0.34595 | 0.34595 | 0.34595 | 0.0 | 1.81 Output | 0.016696 | 0.016696 | 0.016696 | 0.0 | 0.09 Modify | 0.018322 | 0.018322 | 0.018322 | 0.0 | 0.10 Other | | 1.016 | | | 5.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5881 ave 5881 max 5881 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35834 ave 35834 max 35834 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35834 Ave neighs/atom = 308.914 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 : 1755717 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1755717 -344.60599 -344.60599 -259.74756 130.31042 184.22928 -1093.7824 -344.60599 0 1755800 -344.6136 -344.6136 -12.449812 11.122772 -39.150321 -9.3218882 -344.6136 0 1755900 -344.61371 -344.61371 -6.8816525 -16.207996 -3.7392087 -0.69775285 -344.61371 0 1756000 -344.61372 -344.61372 0.032590553 -0.44564039 -1.1679733 1.7113853 -344.61372 0 1756100 -344.61372 -344.61372 -0.17622037 0.01559493 -0.052937452 -0.49131859 -344.61372 0 1756200 -344.61372 -344.61372 -0.12985666 -0.13006811 -0.14208763 -0.11741424 -344.61372 0 1756300 -344.61372 -344.61372 -0.00010605748 0.010838847 0.00018455514 -0.011341575 -344.61372 0 1756400 -344.61372 -344.61372 0.00089565256 0.00086428148 0.0012964666 0.00052620961 -344.61372 0 1756500 -344.61372 -344.61372 2.4707752e-09 1.5401555e-08 -8.6270921e-09 6.3786253e-10 -344.61372 0 1756600 -344.61372 -344.61372 -1.5371252e-08 1.0933584e-08 -8.0659483e-09 -4.898139e-08 -344.61372 0 1756660 -344.61372 -344.61372 -3.5957859e-08 -2.9864812e-08 -3.6318687e-08 -4.1690076e-08 -344.61372 0 Loop time of 20.2124 on 1 procs for 943 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -344.605987866 -344.613717016 -344.613717016 Force two-norm initial, final = 1.42385 7.72678e-11 Force max component initial, final = 1.34252 5.11812e-11 Final line search alpha, max atom move = 1 5.11812e-11 Iterations, force evaluations = 943 1886 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.869 | 17.869 | 17.869 | 0.0 | 88.41 Neigh | 0.70318 | 0.70318 | 0.70318 | 0.0 | 3.48 Comm | 0.36788 | 0.36788 | 0.36788 | 0.0 | 1.82 Output | 0.00037336 | 0.00037336 | 0.00037336 | 0.0 | 0.00 Modify | 0.022397 | 0.022397 | 0.022397 | 0.0 | 0.11 Other | | 1.25 | | | 6.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5879 ave 5879 max 5879 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35874 ave 35874 max 35874 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35874 Ave neighs/atom = 309.259 Neighbor list builds = 105 Dangerous builds = 61 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1756660 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1756660 -344.74813 -344.74813 -225.85402 28.571783 227.91278 -934.04662 -344.74813 0 1756700 -344.75329 -344.75329 11.854679 -30.089956 -4.8509547 70.504948 -344.75329 0 1756800 -344.75391 -344.75391 -10.001673 -17.985573 -5.2301344 -6.7893128 -344.75391 0 1756900 -344.75393 -344.75393 0.84087848 4.121875 0.21869919 -1.8179387 -344.75393 0 1757000 -344.75393 -344.75393 1.4059803 1.0592656 2.5901875 0.56848789 -344.75393 0 1757100 -344.75393 -344.75393 0.30330688 0.17848276 0.18767755 0.54376034 -344.75393 0 1757200 -344.75393 -344.75393 0.20172127 0.20432301 0.27947382 0.12136698 -344.75393 0 1757300 -344.75393 -344.75393 -0.0044558295 -0.0049532303 -0.0058157337 -0.0025985245 -344.75393 0 1757314 -344.75393 -344.75393 -0.0001014071 -0.0024396784 0.0014869357 0.00064852138 -344.75393 0 Loop time of 14.3558 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 = -344.748125352 -344.753930328 -344.753930328 Force two-norm initial, final = 1.2263 3.87147e-06 Force max component initial, final = 1.14611 2.99253e-06 Final line search alpha, max atom move = 1 2.99253e-06 Iterations, force evaluations = 654 1308 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.508 | 12.508 | 12.508 | 0.0 | 87.13 Neigh | 0.87797 | 0.87797 | 0.87797 | 0.0 | 6.12 Comm | 0.27858 | 0.27858 | 0.27858 | 0.0 | 1.94 Output | 0.00028992 | 0.00028992 | 0.00028992 | 0.0 | 0.00 Modify | 0.0014117 | 0.0014117 | 0.0014117 | 0.0 | 0.01 Other | | 0.6897 | | | 4.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5878 ave 5878 max 5878 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35906 ave 35906 max 35906 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35906 Ave neighs/atom = 309.534 Neighbor list builds = 126 Dangerous builds = 76 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1757314 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1757314 -344.85843 -344.85843 -168.44346 -74.386221 279.20361 -710.14776 -344.85843 0 1757400 -344.8618 -344.8618 -6.142639 -8.6248848 3.8612331 -13.664265 -344.8618 0 1757500 -344.86186 -344.86186 -2.0945814 -2.1505434 -1.8205593 -2.3126415 -344.86186 0 1757600 -344.86186 -344.86186 0.23318926 0.72793595 1.0149512 -1.0433194 -344.86186 0 1757700 -344.86186 -344.86186 0.39482178 0.63033862 0.36276077 0.19136594 -344.86186 0 1757800 -344.86186 -344.86186 0.13299371 0.15979909 0.070428668 0.16875338 -344.86186 0 1757900 -344.86186 -344.86186 0.074555332 0.023415399 0.22521807 -0.024967468 -344.86186 0 1758000 -344.86186 -344.86186 0.2339009 0.17209304 0.33352437 0.1960853 -344.86186 0 1758100 -344.86186 -344.86186 0.18692652 0.23796629 0.26158129 0.061231974 -344.86186 0 1758200 -344.86186 -344.86186 -0.065579804 -0.087670976 -0.15641196 0.047343528 -344.86186 0 1758300 -344.86186 -344.86186 0.031363419 -0.044159116 0.0057628924 0.13248648 -344.86186 0 1758400 -344.86186 -344.86186 0.24135241 0.093718282 0.35173131 0.27860764 -344.86186 0 1758500 -344.86186 -344.86186 0.0001167886 -0.0014534156 -0.00058719389 0.0023909753 -344.86186 0 1758600 -344.86186 -344.86186 3.4121543e-06 1.8471054e-06 5.3602826e-06 3.0290748e-06 -344.86186 0 1758700 -344.86186 -344.86186 3.5157312e-08 2.3254076e-07 -1.0731765e-07 -1.9751168e-08 -344.86186 0 1758708 -344.86186 -344.86186 3.7996039e-07 5.5494082e-07 3.0473185e-07 2.8020851e-07 -344.86186 0 Loop time of 29.3726 on 1 procs for 1394 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -344.858430428 -344.861860104 -344.861860104 Force two-norm initial, final = 0.975042 8.5244e-10 Force max component initial, final = 0.871153 6.80635e-10 Final line search alpha, max atom move = 1 6.80635e-10 Iterations, force evaluations = 1394 2788 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.341 | 26.341 | 26.341 | 0.0 | 89.68 Neigh | 0.56162 | 0.56162 | 0.56162 | 0.0 | 1.91 Comm | 0.65131 | 0.65131 | 0.65131 | 0.0 | 2.22 Output | 0.000597 | 0.000597 | 0.000597 | 0.0 | 0.00 Modify | 0.0029671 | 0.0029671 | 0.0029671 | 0.0 | 0.01 Other | | 1.816 | | | 6.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5886 ave 5886 max 5886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35934 ave 35934 max 35934 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35934 Ave neighs/atom = 309.776 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 : 1758708 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1758708 -344.92895 -344.92895 -112.65816 -200.4344 321.3364 -458.87648 -344.92895 0 1758800 -344.9304 -344.9304 -1.7787341 13.199619 -27.039277 8.5034559 -344.9304 0 1758900 -344.93043 -344.93043 -0.23823352 -1.0827089 0.031589008 0.3364193 -344.93043 0 1759000 -344.93043 -344.93043 0.36044479 0.7791833 0.18644401 0.11570708 -344.93043 0 1759100 -344.93043 -344.93043 -0.27546246 -0.12315614 -0.27031415 -0.43291708 -344.93043 0 1759200 -344.93043 -344.93043 0.29844915 0.44788798 0.36212889 0.085330599 -344.93043 0 1759300 -344.93043 -344.93043 0.020171282 0.017038286 -0.014252844 0.057728405 -344.93043 0 1759400 -344.93043 -344.93043 -0.023177462 -0.063218536 -0.055786499 0.049472649 -344.93043 0 1759470 -344.93043 -344.93043 -0.0017116923 -0.0069839688 -0.016363382 0.018212274 -344.93043 0 Loop time of 16.4584 on 1 procs for 762 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -344.928949701 -344.930430386 -344.930430386 Force two-norm initial, final = 0.748434 3.14047e-05 Force max component initial, final = 0.562811 2.23397e-05 Final line search alpha, max atom move = 1 2.23397e-05 Iterations, force evaluations = 762 1524 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.551 | 14.551 | 14.551 | 0.0 | 88.41 Neigh | 0.62908 | 0.62908 | 0.62908 | 0.0 | 3.82 Comm | 0.37347 | 0.37347 | 0.37347 | 0.0 | 2.27 Output | 0.00030279 | 0.00030279 | 0.00030279 | 0.0 | 0.00 Modify | 0.0016358 | 0.0016358 | 0.0016358 | 0.0 | 0.01 Other | | 0.9025 | | | 5.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5886 ave 5886 max 5886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35994 ave 35994 max 35994 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35994 Ave neighs/atom = 310.293 Neighbor list builds = 104 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 : 1759470 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1759470 -344.9571 -344.9571 -44.130306 -319.46627 362.66814 -175.59279 -344.9571 0 1759500 -344.95742 -344.95742 4.368736 3.7847436 0.41440781 8.9070565 -344.95742 0 1759600 -344.95744 -344.95744 -3.0718601 -2.1514503 -4.4301306 -2.6339993 -344.95744 0 1759700 -344.95744 -344.95744 -2.8353873 -2.127078 -3.071013 -3.308071 -344.95744 0 1759800 -344.95744 -344.95744 0.13705042 0.10374989 0.19135037 0.11605101 -344.95744 0 1759900 -344.95744 -344.95744 -0.10725587 -0.12427752 0.004109991 -0.20160008 -344.95744 0 1760000 -344.95744 -344.95744 -0.042295329 -0.053297298 -0.025150123 -0.048438566 -344.95744 0 1760100 -344.95744 -344.95744 -0.012162505 -0.016363528 -0.0075814677 -0.012542519 -344.95744 0 1760200 -344.95744 -344.95744 -0.0050532135 -0.0061965503 -0.0080198152 -0.00094327518 -344.95744 0 1760300 -344.95744 -344.95744 -0.000138009 -0.00017639249 -0.00011231562 -0.00012531889 -344.95744 0 1760313 -344.95744 -344.95744 2.1675709e-05 -0.00016515345 0.00013386273 9.6317841e-05 -344.95744 0 Loop time of 17.6636 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 = -344.957097142 -344.957442766 -344.957442766 Force two-norm initial, final = 0.634492 3.16529e-07 Force max component initial, final = 0.44476 2.02574e-07 Final line search alpha, max atom move = 1 2.02574e-07 Iterations, force evaluations = 843 1686 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.965 | 15.965 | 15.965 | 0.0 | 90.38 Neigh | 0.37841 | 0.37841 | 0.37841 | 0.0 | 2.14 Comm | 0.31228 | 0.31228 | 0.31228 | 0.0 | 1.77 Output | 0.0003531 | 0.0003531 | 0.0003531 | 0.0 | 0.00 Modify | 0.038417 | 0.038417 | 0.038417 | 0.0 | 0.22 Other | | 0.9693 | | | 5.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5886 ave 5886 max 5886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 36030 ave 36030 max 36030 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 36030 Ave neighs/atom = 310.603 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 : 1760313 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1760313 -344.94629 -344.94629 11.020868 -420.83368 381.54412 72.352163 -344.94629 0 1760400 -344.9465 -344.9465 -1.6566637 -5.8392306 4.6638661 -3.7946267 -344.9465 0 1760500 -344.9465 -344.9465 0.6152437 1.0065635 1.6189022 -0.77973453 -344.9465 0 1760600 -344.9465 -344.9465 0.21419312 0.002592668 0.11362346 0.52636322 -344.9465 0 1760700 -344.9465 -344.9465 -0.0013483883 -0.013075108 -0.012872598 0.021902541 -344.9465 0 1760800 -344.9465 -344.9465 0.0014291322 0.0015312575 0.0015731666 0.0011829724 -344.9465 0 1760900 -344.9465 -344.9465 0.00050403036 0.00080078246 0.00048123236 0.00023007627 -344.9465 0 1760925 -344.9465 -344.9465 -9.1841816e-05 -0.00010134397 -9.8549024e-05 -7.5632457e-05 -344.9465 0 Loop time of 12.6925 on 1 procs for 612 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -344.946286424 -344.946499522 -344.946499522 Force two-norm initial, final = 0.703184 2.00764e-07 Force max component initial, final = 0.516069 1.24318e-07 Final line search alpha, max atom move = 1 1.24318e-07 Iterations, force evaluations = 612 1224 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.671 | 11.671 | 11.671 | 0.0 | 91.95 Neigh | 0.1704 | 0.1704 | 0.1704 | 0.0 | 1.34 Comm | 0.15768 | 0.15768 | 0.15768 | 0.0 | 1.24 Output | 0.00023031 | 0.00023031 | 0.00023031 | 0.0 | 0.00 Modify | 0.021569 | 0.021569 | 0.021569 | 0.0 | 0.17 Other | | 0.6719 | | | 5.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5886 ave 5886 max 5886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 36046 ave 36046 max 36046 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 36046 Ave neighs/atom = 310.741 Neighbor list builds = 28 Dangerous builds = 17 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1760925 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1760925 -344.99068 -344.99068 -72.318994 0.0073200616 76.153689 -293.11799 -344.99068 0 1761000 -344.99125 -344.99125 9.6223553 -5.7786668 34.832828 -0.18709528 -344.99125 0 1761100 -344.99127 -344.99127 -2.6313513 -4.9647464 -5.3114415 2.3821341 -344.99127 0 1761200 -344.99127 -344.99127 -0.027624125 -0.15693582 0.089770853 -0.015707411 -344.99127 0 1761300 -344.99127 -344.99127 -0.1990651 -0.1384932 -0.15570637 -0.30299573 -344.99127 0 1761400 -344.99127 -344.99127 -0.12182452 -0.081255257 -0.15426238 -0.12995593 -344.99127 0 1761500 -344.99127 -344.99127 -0.034525426 -0.025924565 -0.060666484 -0.016985229 -344.99127 0 1761600 -344.99127 -344.99127 -0.019258721 -0.017424247 -0.017157509 -0.023194408 -344.99127 0 1761700 -344.99127 -344.99127 7.5668444e-06 -0.00026790386 0.00027414704 1.6457361e-05 -344.99127 0 1761765 -344.99127 -344.99127 1.0069349e-05 -6.9839124e-05 0.00015790388 -5.7856713e-05 -344.99127 0 Loop time of 17.8337 on 1 procs for 840 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -344.990676252 -344.991268644 -344.991268644 Force two-norm initial, final = 0.386728 2.27476e-07 Force max component initial, final = 0.359455 1.93614e-07 Final line search alpha, max atom move = 1 1.93614e-07 Iterations, force evaluations = 840 1680 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.033 | 16.033 | 16.033 | 0.0 | 89.90 Neigh | 0.56412 | 0.56412 | 0.56412 | 0.0 | 3.16 Comm | 0.25397 | 0.25397 | 0.25397 | 0.0 | 1.42 Output | 0.00032711 | 0.00032711 | 0.00032711 | 0.0 | 0.00 Modify | 0.018034 | 0.018034 | 0.018034 | 0.0 | 0.10 Other | | 0.9642 | | | 5.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5886 ave 5886 max 5886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 36054 ave 36054 max 36054 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 36054 Ave neighs/atom = 310.81 Neighbor list builds = 88 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 : 1761765 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1761765 -344.95919 -344.95919 41.21947 -491.89051 414.50209 201.04682 -344.95919 0 1761800 -344.95967 -344.95967 -13.646491 -1.9473195 -15.406271 -23.585881 -344.95967 0 1761900 -344.95969 -344.95969 0.98503741 1.3534392 2.5908552 -0.98918217 -344.95969 0 1762000 -344.95969 -344.95969 -0.13458515 0.31236327 -0.019959839 -0.69615888 -344.95969 0 1762100 -344.95969 -344.95969 0.14044352 0.26685969 -0.1296022 0.28407306 -344.95969 0 1762200 -344.95969 -344.95969 0.45474588 0.89353989 0.048835529 0.42186221 -344.95969 0 1762300 -344.95969 -344.95969 -0.013055255 -0.0089721549 -0.01192906 -0.018264549 -344.95969 0 1762400 -344.95969 -344.95969 0.00044100668 0.0048688315 -0.0014218698 -0.0021239416 -344.95969 0 1762500 -344.95969 -344.95969 -7.7543654e-05 -8.6919545e-05 -8.5807731e-05 -5.9903685e-05 -344.95969 0 1762529 -344.95969 -344.95969 1.6487341e-07 -1.0965867e-07 -8.8743273e-08 6.9302216e-07 -344.95969 0 Loop time of 16.2941 on 1 procs for 764 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -344.959192985 -344.959686714 -344.959686714 Force two-norm initial, final = 0.830227 2.12777e-09 Force max component initial, final = 0.603169 8.49753e-10 Final line search alpha, max atom move = 1 8.49753e-10 Iterations, force evaluations = 764 1528 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.584 | 14.584 | 14.584 | 0.0 | 89.50 Neigh | 0.53625 | 0.53625 | 0.53625 | 0.0 | 3.29 Comm | 0.3718 | 0.3718 | 0.3718 | 0.0 | 2.28 Output | 0.00031757 | 0.00031757 | 0.00031757 | 0.0 | 0.00 Modify | 0.0015819 | 0.0015819 | 0.0015819 | 0.0 | 0.01 Other | | 0.8002 | | | 4.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5886 ave 5886 max 5886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 36054 ave 36054 max 36054 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 36054 Ave neighs/atom = 310.81 Neighbor list builds = 84 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 : 1762529 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1762529 -344.90528 -344.90528 88.576716 -496.93612 400.76358 361.90269 -344.90528 0 1762600 -344.9063 -344.9063 1.2814496 13.878119 6.683617 -16.717388 -344.9063 0 1762700 -344.90632 -344.90632 0.77359609 1.1180497 1.2155814 -0.012842836 -344.90632 0 1762800 -344.90632 -344.90632 -0.0030190702 -0.0012850425 -0.01004279 0.0022706225 -344.90632 0 1762900 -344.90632 -344.90632 -0.0082955485 -0.022154298 -0.019495253 0.016762905 -344.90632 0 1763000 -344.90632 -344.90632 -0.00040857927 -0.00036228064 -0.00071911993 -0.00014433725 -344.90632 0 1763100 -344.90632 -344.90632 -3.3707764e-07 -4.8181066e-07 -6.0300467e-07 7.3582416e-08 -344.90632 0 1763183 -344.90632 -344.90632 4.8501488e-09 -5.4953701e-09 -2.4135533e-09 2.245937e-08 -344.90632 0 Loop time of 13.8932 on 1 procs for 654 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -344.90528399 -344.906320407 -344.906320407 Force two-norm initial, final = 0.909735 3.35853e-11 Force max component initial, final = 0.609384 2.75392e-11 Final line search alpha, max atom move = 1 2.75392e-11 Iterations, force evaluations = 654 1308 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.686 | 12.686 | 12.686 | 0.0 | 91.31 Neigh | 0.36927 | 0.36927 | 0.36927 | 0.0 | 2.66 Comm | 0.32957 | 0.32957 | 0.32957 | 0.0 | 2.37 Output | 0.00021601 | 0.00021601 | 0.00021601 | 0.0 | 0.00 Modify | 0.021806 | 0.021806 | 0.021806 | 0.0 | 0.16 Other | | 0.4865 | | | 3.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5887 ave 5887 max 5887 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 36022 ave 36022 max 36022 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 36022 Ave neighs/atom = 310.534 Neighbor list builds = 48 Dangerous builds = 26 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1763183 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1763183 -344.83999 -344.83999 119.668 -471.83373 371.66191 459.17583 -344.83999 0 1763200 -344.84124 -344.84124 10.537949 24.809107 1.3541732 5.450567 -344.84124 0 1763300 -344.84142 -344.84142 -7.9257119 -18.381565 -5.761817 0.36624658 -344.84142 0 1763400 -344.84143 -344.84143 -0.2363271 -0.19942393 -0.08940437 -0.42015301 -344.84143 0 1763500 -344.84143 -344.84143 -0.030874908 -0.0036986388 -0.015436674 -0.07348941 -344.84143 0 1763600 -344.84143 -344.84143 -0.003189781 0.0163989 -0.021855334 -0.0041129081 -344.84143 0 1763700 -344.84143 -344.84143 8.163146e-05 0.0016427201 0.00052976734 -0.001927593 -344.84143 0 1763800 -344.84143 -344.84143 3.8232701e-07 -9.7296901e-07 4.0974966e-06 -1.9775465e-06 -344.84143 0 1763832 -344.84143 -344.84143 -1.8613365e-06 2.1021399e-07 1.8277368e-07 -5.9769972e-06 -344.84143 0 Loop time of 14.1502 on 1 procs for 649 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -344.839986668 -344.8414258 -344.8414258 Force two-norm initial, final = 0.941346 8.34785e-09 Force max component initial, final = 0.578652 7.32945e-09 Final line search alpha, max atom move = 1 7.32945e-09 Iterations, force evaluations = 649 1298 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.298 | 12.298 | 12.298 | 0.0 | 86.91 Neigh | 0.74575 | 0.74575 | 0.74575 | 0.0 | 5.27 Comm | 0.27273 | 0.27273 | 0.27273 | 0.0 | 1.93 Output | 0.00028014 | 0.00028014 | 0.00028014 | 0.0 | 0.00 Modify | 0.0014012 | 0.0014012 | 0.0014012 | 0.0 | 0.01 Other | | 0.8318 | | | 5.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5887 ave 5887 max 5887 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35966 ave 35966 max 35966 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35966 Ave neighs/atom = 310.052 Neighbor list builds = 104 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 : 1763832 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1763832 -344.77303 -344.77303 113.3847 -436.62463 318.81748 457.96127 -344.77303 0 1763900 -344.77444 -344.77444 -2.8510952 4.5603146 -18.511471 5.3978709 -344.77444 0 1764000 -344.77448 -344.77448 0.33299305 8.5513729 -11.126379 3.5739851 -344.77448 0 1764100 -344.77449 -344.77449 1.2470821 1.4523949 2.2640202 0.024831292 -344.77449 0 1764200 -344.77449 -344.77449 0.15331596 -0.058981688 0.29675153 0.22217805 -344.77449 0 1764300 -344.77449 -344.77449 -0.01260205 0.17913591 -0.20665463 -0.010287427 -344.77449 0 1764400 -344.77449 -344.77449 0.012522772 0.013656968 0.0086149029 0.015296444 -344.77449 0 1764500 -344.77449 -344.77449 -0.021448645 -0.050666594 -0.006260589 -0.0074187509 -344.77449 0 1764600 -344.77449 -344.77449 0.0032634422 0.019903587 -0.0060356304 -0.00407763 -344.77449 0 1764700 -344.77449 -344.77449 0.00039857825 0.00032441926 0.00069899149 0.00017232402 -344.77449 0 1764800 -344.77449 -344.77449 2.1552228e-05 1.3160915e-05 2.789845e-05 2.359732e-05 -344.77449 0 1764900 -344.77449 -344.77449 -6.0413391e-07 -2.8050437e-06 -7.8656159e-07 1.7792036e-06 -344.77449 0 1764995 -344.77449 -344.77449 7.6440486e-10 1.7983725e-09 -1.2095194e-09 1.7043615e-09 -344.77449 0 Loop time of 24.6438 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 = -344.773029775 -344.774485598 -344.774485598 Force two-norm initial, final = 0.88483 5.28985e-12 Force max component initial, final = 0.561706 2.20668e-12 Final line search alpha, max atom move = 1 2.20668e-12 Iterations, force evaluations = 1163 2326 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.127 | 22.127 | 22.127 | 0.0 | 89.79 Neigh | 0.65883 | 0.65883 | 0.65883 | 0.0 | 2.67 Comm | 0.43356 | 0.43356 | 0.43356 | 0.0 | 1.76 Output | 0.020824 | 0.020824 | 0.020824 | 0.0 | 0.08 Modify | 0.0025225 | 0.0025225 | 0.0025225 | 0.0 | 0.01 Other | | 1.401 | | | 5.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5888 ave 5888 max 5888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35910 ave 35910 max 35910 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35910 Ave neighs/atom = 309.569 Neighbor list builds = 94 Dangerous builds = 60 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1764995 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1764995 -344.71238 -344.71238 103.6251 -367.1111 259.40107 418.58532 -344.71238 0 1765000 -344.7132 -344.7132 -7.7437502 -14.063073 -175.31747 166.14929 -344.7132 0 1765100 -344.71358 -344.71358 -12.692637 -17.129037 -12.21637 -8.7325051 -344.71358 0 1765200 -344.71358 -344.71358 -2.033694 -2.041633 -1.5541934 -2.5052555 -344.71358 0 1765300 -344.71359 -344.71359 -0.019619428 0.21136238 -0.19337884 -0.076841825 -344.71359 0 1765400 -344.71359 -344.71359 0.1543466 0.20498053 0.083062858 0.17499642 -344.71359 0 1765500 -344.71359 -344.71359 -0.05489042 -0.091864633 -0.062984451 -0.0098221755 -344.71359 0 1765600 -344.71359 -344.71359 -0.0021960466 -0.012798225 -0.0028313561 0.0090414415 -344.71359 0 1765700 -344.71359 -344.71359 -1.2916913e-05 -6.2959399e-05 6.0261538e-05 -3.6052878e-05 -344.71359 0 1765774 -344.71359 -344.71359 3.1203919e-06 -2.5856095e-05 3.6769047e-05 -1.5517758e-06 -344.71359 0 Loop time of 16.589 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 = -344.712382867 -344.713586229 -344.713586229 Force two-norm initial, final = 0.768552 5.73674e-08 Force max component initial, final = 0.51347 4.5098e-08 Final line search alpha, max atom move = 1 4.5098e-08 Iterations, force evaluations = 779 1558 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.929 | 14.929 | 14.929 | 0.0 | 89.99 Neigh | 0.46807 | 0.46807 | 0.46807 | 0.0 | 2.82 Comm | 0.33815 | 0.33815 | 0.33815 | 0.0 | 2.04 Output | 0.00032401 | 0.00032401 | 0.00032401 | 0.0 | 0.00 Modify | 0.0017014 | 0.0017014 | 0.0017014 | 0.0 | 0.01 Other | | 0.8515 | | | 5.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5889 ave 5889 max 5889 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35890 ave 35890 max 35890 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35890 Ave neighs/atom = 309.397 Neighbor list builds = 66 Dangerous builds = 39 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1765774 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1765774 -344.66372 -344.66372 75.270622 -283.40035 184.89423 324.31798 -344.66372 0 1765800 -344.66439 -344.66439 -10.160074 -11.431908 -7.7664292 -11.281884 -344.66439 0 1765900 -344.66445 -344.66445 1.4871306 0.080337481 -2.011179 6.3922332 -344.66445 0 1766000 -344.66445 -344.66445 -0.27070821 0.76211041 -0.25259287 -1.3216422 -344.66445 0 1766100 -344.66445 -344.66445 -0.52184642 -0.63059842 -0.46379554 -0.47114531 -344.66445 0 1766200 -344.66445 -344.66445 -0.031333986 -0.61833771 0.47368856 0.0506472 -344.66445 0 1766300 -344.66445 -344.66445 -0.0028228821 -0.0030897962 0.0028895493 -0.0082683994 -344.66445 0 1766386 -344.66445 -344.66445 0.00011672472 0.00042101091 0.00075494268 -0.00082577944 -344.66445 0 Loop time of 13.0859 on 1 procs for 612 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -344.663721095 -344.664452403 -344.664452403 Force two-norm initial, final = 0.587661 1.47274e-06 Force max component initial, final = 0.397854 1.01295e-06 Final line search alpha, max atom move = 1 1.01295e-06 Iterations, force evaluations = 612 1224 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.8 | 11.8 | 11.8 | 0.0 | 90.17 Neigh | 0.27815 | 0.27815 | 0.27815 | 0.0 | 2.13 Comm | 0.31115 | 0.31115 | 0.31115 | 0.0 | 2.38 Output | 0.00025439 | 0.00025439 | 0.00025439 | 0.0 | 0.00 Modify | 0.0014193 | 0.0014193 | 0.0014193 | 0.0 | 0.01 Other | | 0.6954 | | | 5.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5889 ave 5889 max 5889 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35890 ave 35890 max 35890 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35890 Ave neighs/atom = 309.397 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 : 1766386 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1766386 -344.63098 -344.63098 58.752213 -183.55637 128.10716 231.70585 -344.63098 0 1766400 -344.63126 -344.63126 -8.1971671 4.4798166 -8.2585324 -20.812786 -344.63126 0 1766500 -344.63133 -344.63133 -2.0163484 -4.7396187 -1.3206586 0.011232222 -344.63133 0 1766600 -344.63133 -344.63133 -0.043104578 0.22651268 0.060359478 -0.41618589 -344.63133 0 1766700 -344.63133 -344.63133 0.077389145 -0.020430134 -0.31129972 0.56389729 -344.63133 0 1766800 -344.63133 -344.63133 -0.092580026 -0.23070632 -0.10900607 0.061972311 -344.63133 0 1766900 -344.63133 -344.63133 -0.018804915 0.0086047225 -0.013346618 -0.051672848 -344.63133 0 1767000 -344.63133 -344.63133 0.0012307711 0.0015280032 -0.013320751 0.015485061 -344.63133 0 1767041 -344.63133 -344.63133 0.019039221 0.019603694 0.027283997 0.01022997 -344.63133 0 Loop time of 14.0889 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 = -344.630977588 -344.631326718 -344.631326718 Force two-norm initial, final = 0.403854 5.0928e-05 Force max component initial, final = 0.284266 3.34729e-05 Final line search alpha, max atom move = 1 3.34729e-05 Iterations, force evaluations = 655 1310 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.529 | 12.529 | 12.529 | 0.0 | 88.93 Neigh | 0.53565 | 0.53565 | 0.53565 | 0.0 | 3.80 Comm | 0.18515 | 0.18515 | 0.18515 | 0.0 | 1.31 Output | 0.00030088 | 0.00030088 | 0.00030088 | 0.0 | 0.00 Modify | 0.001477 | 0.001477 | 0.001477 | 0.0 | 0.01 Other | | 0.8376 | | | 5.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5889 ave 5889 max 5889 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35862 ave 35862 max 35862 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35862 Ave neighs/atom = 309.155 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 : 1767041 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1767041 -344.61658 -344.61658 16.628526 -81.208852 52.11776 78.976671 -344.61658 0 1767100 -344.61664 -344.61664 4.6367053 6.5645249 3.2550879 4.090503 -344.61664 0 1767200 -344.61665 -344.61665 0.14586228 -0.29029031 0.096827712 0.63104943 -344.61665 0 1767300 -344.61665 -344.61665 -0.35696433 -0.2641892 -0.23756467 -0.56913912 -344.61665 0 1767400 -344.61665 -344.61665 -0.15883271 -0.68340182 -0.15953035 0.36643404 -344.61665 0 1767500 -344.61665 -344.61665 -0.0021642554 -0.0068829081 -0.01307518 0.013465322 -344.61665 0 1767600 -344.61665 -344.61665 -0.0046895586 -0.0048974706 -0.0077923833 -0.0013788217 -344.61665 0 1767658 -344.61665 -344.61665 -0.00076238947 -0.00048072896 -0.0017225535 -8.3885998e-05 -344.61665 0 Loop time of 12.9232 on 1 procs for 617 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -344.61657866 -344.616646244 -344.616646244 Force two-norm initial, final = 0.157689 2.47813e-06 Force max component initial, final = 0.0996364 2.1134e-06 Final line search alpha, max atom move = 1 2.1134e-06 Iterations, force evaluations = 617 1234 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.929 | 11.929 | 11.929 | 0.0 | 92.31 Neigh | 0.14063 | 0.14063 | 0.14063 | 0.0 | 1.09 Comm | 0.17787 | 0.17787 | 0.17787 | 0.0 | 1.38 Output | 0.00023508 | 0.00023508 | 0.00023508 | 0.0 | 0.00 Modify | 0.0013673 | 0.0013673 | 0.0013673 | 0.0 | 0.01 Other | | 0.6742 | | | 5.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5889 ave 5889 max 5889 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35846 ave 35846 max 35846 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35846 Ave neighs/atom = 309.017 Neighbor list builds = 16 Dangerous builds = 11 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1767658 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1767658 -344.62148 -344.62148 -7.936787 25.350997 -16.559418 -32.601939 -344.62148 0 1767700 -344.6215 -344.6215 1.0689541 1.467458 1.4569125 0.28249185 -344.6215 0 1767800 -344.6215 -344.6215 -3.1660348 -3.3756174 -3.1509945 -2.9714924 -344.6215 0 1767900 -344.6215 -344.6215 0.057937529 0.083972041 0.04626681 0.043573735 -344.6215 0 1768000 -344.6215 -344.6215 -0.0080200663 0.12074547 -0.072088832 -0.072716838 -344.6215 0 1768100 -344.6215 -344.6215 -2.0400374e-06 1.1255718e-05 -5.3071677e-06 -1.2068663e-05 -344.6215 0 1768177 -344.6215 -344.6215 2.3227039e-06 -2.7327427e-05 3.8470381e-05 -4.1748422e-06 -344.6215 0 Loop time of 10.8757 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 = -344.621484545 -344.621500175 -344.621500175 Force two-norm initial, final = 0.0573618 5.87259e-08 Force max component initial, final = 0.0400006 4.72008e-08 Final line search alpha, max atom move = 1 4.72008e-08 Iterations, force evaluations = 519 1038 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.016 | 10.016 | 10.016 | 0.0 | 92.09 Neigh | 0.079671 | 0.079671 | 0.079671 | 0.0 | 0.73 Comm | 0.20833 | 0.20833 | 0.20833 | 0.0 | 1.92 Output | 0.00022864 | 0.00022864 | 0.00022864 | 0.0 | 0.00 Modify | 0.0011554 | 0.0011554 | 0.0011554 | 0.0 | 0.01 Other | | 0.5705 | | | 5.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5889 ave 5889 max 5889 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35846 ave 35846 max 35846 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35846 Ave neighs/atom = 309.017 Neighbor list builds = 16 Dangerous builds = 11 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1768177 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1768177 -344.6453 -344.6453 -42.029328 123.89362 -78.426874 -171.55472 -344.6453 0 1768200 -344.64546 -344.64546 1.3616287 -8.0471186 5.8393935 6.2926113 -344.64546 0 1768300 -344.64548 -344.64548 -0.12363375 -3.4290275 2.2503255 0.80780081 -344.64548 0 1768400 -344.64548 -344.64548 -0.04793618 -0.25351917 0.10480735 0.0049032793 -344.64548 0 1768500 -344.64548 -344.64548 0.017308135 0.13192537 0.040932107 -0.12093307 -344.64548 0 1768537 -344.64548 -344.64548 0.014414319 0.0096597802 0.017039983 0.016543193 -344.64548 0 Loop time of 7.83512 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 = -344.645297034 -344.645478995 -344.645478995 Force two-norm initial, final = 0.283121 5.7366e-05 Force max component initial, final = 0.210485 2.09067e-05 Final line search alpha, max atom move = 1 2.09067e-05 Iterations, force evaluations = 360 720 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.0162 | 7.0162 | 7.0162 | 0.0 | 89.55 Neigh | 0.29175 | 0.29175 | 0.29175 | 0.0 | 3.72 Comm | 0.18927 | 0.18927 | 0.18927 | 0.0 | 2.42 Output | 0.00015497 | 0.00015497 | 0.00015497 | 0.0 | 0.00 Modify | 0.00077367 | 0.00077367 | 0.00077367 | 0.0 | 0.01 Other | | 0.337 | | | 4.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5889 ave 5889 max 5889 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35874 ave 35874 max 35874 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35874 Ave neighs/atom = 309.259 Neighbor list builds = 48 Dangerous builds = 26 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1768537 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1768537 -344.68644 -344.68644 -66.591338 231.44901 -144.20308 -287.01995 -344.68644 0 1768600 -344.68695 -344.68695 6.8292541 16.484066 1.1625331 2.8411632 -344.68695 0 1768700 -344.68697 -344.68697 -0.41556169 -0.3374489 -0.5394815 -0.36975466 -344.68697 0 1768800 -344.68697 -344.68697 -1.5461643 -1.9815159 -1.1644537 -1.4925231 -344.68697 0 1768900 -344.68697 -344.68697 -0.064315503 -0.33182915 0.42062533 -0.28174268 -344.68697 0 1769000 -344.68697 -344.68697 0.062542369 0.072980939 0.056165751 0.058480418 -344.68697 0 1769100 -344.68697 -344.68697 0.012609564 0.011274369 0.026913269 -0.00035894472 -344.68697 0 1769200 -344.68697 -344.68697 -0.00065900765 0.0029837996 -0.0027030345 -0.0022577881 -344.68697 0 1769300 -344.68697 -344.68697 -2.6298852e-06 -3.3669565e-06 -2.6561626e-06 -1.8665365e-06 -344.68697 0 1769400 -344.68697 -344.68697 -9.6437984e-09 -1.3869445e-08 -1.8871551e-08 3.8096002e-09 -344.68697 0 1769436 -344.68697 -344.68697 -1.9453602e-08 3.9118194e-08 -4.1340288e-08 -5.6138712e-08 -344.68697 0 Loop time of 18.9409 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 = -344.686435211 -344.686968055 -344.686968055 Force two-norm initial, final = 0.495911 1.08052e-10 Force max component initial, final = 0.352137 6.88789e-11 Final line search alpha, max atom move = 1 6.88789e-11 Iterations, force evaluations = 899 1798 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.004 | 17.004 | 17.004 | 0.0 | 89.77 Neigh | 0.41966 | 0.41966 | 0.41966 | 0.0 | 2.22 Comm | 0.34065 | 0.34065 | 0.34065 | 0.0 | 1.80 Output | 0.00035143 | 0.00035143 | 0.00035143 | 0.0 | 0.00 Modify | 0.042568 | 0.042568 | 0.042568 | 0.0 | 0.22 Other | | 1.134 | | | 5.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5880 ave 5880 max 5880 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35874 ave 35874 max 35874 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35874 Ave neighs/atom = 309.259 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 : 1769436 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1769436 -344.74193 -344.74193 -83.620326 320.85446 -206.89583 -364.81961 -344.74193 0 1769500 -344.74282 -344.74282 5.8500228 11.387058 0.39469961 5.768311 -344.74282 0 1769600 -344.74285 -344.74285 2.4539269 1.867625 3.1253839 2.3687717 -344.74285 0 1769700 -344.74285 -344.74285 0.084768531 0.81965212 0.49430942 -1.059656 -344.74285 0 1769800 -344.74285 -344.74285 -0.060271006 0.53242192 0.50581587 -1.2190508 -344.74285 0 1769900 -344.74285 -344.74285 -0.043216434 -0.19337569 0.087243556 -0.02351717 -344.74285 0 1770000 -344.74285 -344.74285 -0.041539707 -0.073724775 -0.064116169 0.013221822 -344.74285 0 1770036 -344.74285 -344.74285 0.033864447 -0.0042928235 0.031598709 0.074287455 -344.74285 0 Loop time of 12.8989 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 = -344.741927341 -344.742849298 -344.742849298 Force two-norm initial, final = 0.661274 0.000101307 Force max component initial, final = 0.447553 9.11418e-05 Final line search alpha, max atom move = 1 9.11418e-05 Iterations, force evaluations = 600 1200 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.511 | 11.511 | 11.511 | 0.0 | 89.24 Neigh | 0.372 | 0.372 | 0.372 | 0.0 | 2.88 Comm | 0.31916 | 0.31916 | 0.31916 | 0.0 | 2.47 Output | 0.00022793 | 0.00022793 | 0.00022793 | 0.0 | 0.00 Modify | 0.0013413 | 0.0013413 | 0.0013413 | 0.0 | 0.01 Other | | 0.6955 | | | 5.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5879 ave 5879 max 5879 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35886 ave 35886 max 35886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35886 Ave neighs/atom = 309.362 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 : 1770036 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1770036 -344.80699 -344.80699 -100.91786 409.30374 -278.71804 -433.33928 -344.80699 0 1770100 -344.80829 -344.80829 -31.129806 -52.791629 -40.902241 0.30445097 -344.80829 0 1770200 -344.80832 -344.80832 -0.74134915 -0.017758065 -0.83730213 -1.3689873 -344.80832 0 1770300 -344.80832 -344.80832 -0.10477312 0.059854552 0.20466937 -0.57884328 -344.80832 0 1770400 -344.80832 -344.80832 0.1532063 0.146136 0.62179273 -0.30830983 -344.80832 0 1770487 -344.80832 -344.80832 0.011832085 0.0069416954 -0.048460895 0.077015454 -344.80832 0 Loop time of 9.6521 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 = -344.806986974 -344.808317318 -344.808317318 Force two-norm initial, final = 0.821824 0.000116033 Force max component initial, final = 0.531565 9.44874e-05 Final line search alpha, max atom move = 1 9.44874e-05 Iterations, force evaluations = 451 902 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.4144 | 8.4144 | 8.4144 | 0.0 | 87.18 Neigh | 0.47248 | 0.47248 | 0.47248 | 0.0 | 4.90 Comm | 0.13382 | 0.13382 | 0.13382 | 0.0 | 1.39 Output | 0.020536 | 0.020536 | 0.020536 | 0.0 | 0.21 Modify | 0.021335 | 0.021335 | 0.021335 | 0.0 | 0.22 Other | | 0.5896 | | | 6.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5878 ave 5878 max 5878 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35866 ave 35866 max 35866 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35866 Ave neighs/atom = 309.19 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 : 1770487 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1770487 -344.87501 -344.87501 -102.68775 453.01293 -322.63257 -438.4436 -344.87501 0 1770500 -344.87614 -344.87614 -14.748137 -27.62124 -18.378181 1.7550107 -344.87614 0 1770600 -344.87643 -344.87643 -3.0526752 -3.3565411 -1.1709412 -4.6305435 -344.87643 0 1770700 -344.87643 -344.87643 0.78350264 0.62666326 -0.90784246 2.6316871 -344.87643 0 1770800 -344.87643 -344.87643 -0.46586518 -0.56731518 -0.66988881 -0.16039156 -344.87643 0 1770900 -344.87643 -344.87643 0.0013542969 0.084211388 -0.11524673 0.035098233 -344.87643 0 1771000 -344.87643 -344.87643 -0.00033164761 -0.00021063821 0.0006883511 -0.0014726557 -344.87643 0 1771066 -344.87643 -344.87643 -7.2159226e-06 1.9490802e-05 -3.5551854e-06 -3.7583385e-05 -344.87643 0 Loop time of 12.3562 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 = -344.875014442 -344.876429094 -344.876429094 Force two-norm initial, final = 0.883278 5.75894e-08 Force max component initial, final = 0.555668 4.61047e-08 Final line search alpha, max atom move = 1 4.61047e-08 Iterations, force evaluations = 579 1158 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.042 | 11.042 | 11.042 | 0.0 | 89.37 Neigh | 0.49529 | 0.49529 | 0.49529 | 0.0 | 4.01 Comm | 0.16285 | 0.16285 | 0.16285 | 0.0 | 1.32 Output | 0.00022101 | 0.00022101 | 0.00022101 | 0.0 | 0.00 Modify | 0.021572 | 0.021572 | 0.021572 | 0.0 | 0.17 Other | | 0.6338 | | | 5.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5878 ave 5878 max 5878 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35882 ave 35882 max 35882 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35882 Ave neighs/atom = 309.328 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 : 1771066 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1771066 -344.93686 -344.93686 -95.760834 477.20554 -365.56646 -398.92158 -344.93686 0 1771100 -344.93801 -344.93801 -4.105141 -18.386175 -4.1897978 10.26055 -344.93801 0 1771200 -344.93809 -344.93809 5.1227756 11.119587 5.7132385 -1.4644985 -344.93809 0 1771300 -344.93809 -344.93809 -0.55215015 0.0087899032 -1.0025578 -0.66268255 -344.93809 0 1771400 -344.93809 -344.93809 -0.86406704 -0.19758172 -1.9517168 -0.44290258 -344.93809 0 1771500 -344.93809 -344.93809 -0.40692469 -0.14093833 -0.33208643 -0.7477493 -344.93809 0 1771600 -344.93809 -344.93809 -0.042906158 -0.10692137 -0.2624692 0.24067209 -344.93809 0 1771700 -344.93809 -344.93809 -0.040196904 -0.087187398 -0.036587182 0.0031838696 -344.93809 0 1771800 -344.93809 -344.93809 -0.031818791 -0.047041722 -0.019626861 -0.028787789 -344.93809 0 1771801 -344.93809 -344.93809 0.01246639 -0.027976559 0.059187971 0.0061877571 -344.93809 0 Loop time of 15.5538 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 = -344.936864036 -344.938090187 -344.938090187 Force two-norm initial, final = 0.896735 8.0905e-05 Force max component initial, final = 0.585279 7.26035e-05 Final line search alpha, max atom move = 1 7.26035e-05 Iterations, force evaluations = 735 1470 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.216 | 14.216 | 14.216 | 0.0 | 91.40 Neigh | 0.32823 | 0.32823 | 0.32823 | 0.0 | 2.11 Comm | 0.18068 | 0.18068 | 0.18068 | 0.0 | 1.16 Output | 0.00029016 | 0.00029016 | 0.00029016 | 0.0 | 0.00 Modify | 0.0015492 | 0.0015492 | 0.0015492 | 0.0 | 0.01 Other | | 0.8266 | | | 5.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5878 ave 5878 max 5878 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35878 ave 35878 max 35878 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35878 Ave neighs/atom = 309.293 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 : 1771801 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1771801 -344.98212 -344.98212 -72.044313 477.22076 -399.89945 -293.45425 -344.98212 0 1771900 -344.98287 -344.98287 -4.7399125 -12.820002 -5.0334074 3.6336723 -344.98287 0 1772000 -344.98289 -344.98289 -0.33039353 -5.857561 -0.76605296 5.6324334 -344.98289 0 1772100 -344.98289 -344.98289 -0.087878366 -1.9225197 -3.2022525 4.8611372 -344.98289 0 1772200 -344.98289 -344.98289 0.0051712822 0.026980499 -0.059553598 0.048086945 -344.98289 0 1772300 -344.98289 -344.98289 -0.0098740144 -0.015090951 -0.0083396413 -0.0061914512 -344.98289 0 1772400 -344.98289 -344.98289 -0.0062612044 -0.0019343711 -0.0083435279 -0.0085057141 -344.98289 0 1772500 -344.98289 -344.98289 -4.8347679e-05 -8.3531414e-05 2.6812053e-05 -8.8323676e-05 -344.98289 0 1772600 -344.98289 -344.98289 -1.0131281e-07 -9.9597535e-08 -9.5450534e-08 -1.0889036e-07 -344.98289 0 1772674 -344.98289 -344.98289 -2.9040765e-09 -1.5393292e-09 -8.4434386e-09 1.2705384e-09 -344.98289 0 Loop time of 19.4447 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 = -344.982122238 -344.98288788 -344.98288788 Force two-norm initial, final = 0.850961 1.74007e-11 Force max component initial, final = 0.58524 1.03568e-11 Final line search alpha, max atom move = 1 1.03568e-11 Iterations, force evaluations = 873 1746 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.799 | 16.799 | 16.799 | 0.0 | 86.39 Neigh | 1.284 | 1.284 | 1.284 | 0.0 | 6.60 Comm | 0.48074 | 0.48074 | 0.48074 | 0.0 | 2.47 Output | 0.00037217 | 0.00037217 | 0.00037217 | 0.0 | 0.00 Modify | 0.0019593 | 0.0019593 | 0.0019593 | 0.0 | 0.01 Other | | 0.8787 | | | 4.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5878 ave 5878 max 5878 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35878 ave 35878 max 35878 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35878 Ave neighs/atom = 309.293 Neighbor list builds = 196 Dangerous builds = 126 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1772674 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1772674 -345.00013 -345.00013 -23.301487 457.89421 -412.54093 -115.25775 -345.00013 0 1772700 -345.0004 -345.0004 -30.529896 -54.289539 -44.699131 7.3989806 -345.0004 0 1772800 -345.00041 -345.00041 -4.7500081 -4.7320617 -6.4562584 -3.0617043 -345.00041 0 1772900 -345.00041 -345.00041 -0.09518983 -0.49002997 1.34711 -1.1426495 -345.00041 0 1773000 -345.00042 -345.00042 -0.36459266 0.063252502 -0.32582146 -0.83120902 -345.00042 0 1773100 -345.00042 -345.00042 -0.059424582 -0.0020161132 -0.087090153 -0.08916748 -345.00042 0 1773156 -345.00042 -345.00042 0.011562867 0.00029665573 0.049110101 -0.014718154 -345.00042 0 Loop time of 10.4165 on 1 procs for 482 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -345.000126705 -345.000415953 -345.000415953 Force two-norm initial, final = 0.770344 6.5652e-05 Force max component initial, final = 0.561498 6.02389e-05 Final line search alpha, max atom move = 1 6.02389e-05 Iterations, force evaluations = 482 964 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.1113 | 9.1113 | 9.1113 | 0.0 | 87.47 Neigh | 0.45638 | 0.45638 | 0.45638 | 0.0 | 4.38 Comm | 0.23044 | 0.23044 | 0.23044 | 0.0 | 2.21 Output | 0.00021601 | 0.00021601 | 0.00021601 | 0.0 | 0.00 Modify | 0.017413 | 0.017413 | 0.017413 | 0.0 | 0.17 Other | | 0.6007 | | | 5.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5869 ave 5869 max 5869 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35878 ave 35878 max 35878 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35878 Ave neighs/atom = 309.293 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 : 1773156 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1773156 -344.98154 -344.98154 31.574892 378.78144 -406.10535 122.04858 -344.98154 0 1773200 -344.9818 -344.9818 -1.7461325 4.2799081 -6.4185665 -3.0997391 -344.9818 0 1773300 -344.98181 -344.98181 0.68810773 3.5992016 -1.5275956 -0.0072828851 -344.98181 0 1773400 -344.98181 -344.98181 0.55614296 -0.68547776 0.64994659 1.7039601 -344.98181 0 1773500 -344.98181 -344.98181 0.29923272 0.11008685 -0.19587145 0.98348275 -344.98181 0 1773600 -344.98181 -344.98181 0.31895372 0.45536161 0.27991331 0.22158625 -344.98181 0 1773700 -344.98181 -344.98181 0.11498962 0.052136589 0.11630878 0.17652349 -344.98181 0 1773800 -344.98181 -344.98181 0.068597699 0.1030803 0.0535889 0.049123895 -344.98181 0 1773900 -344.98181 -344.98181 -0.023058219 -0.017756144 -0.0049649392 -0.046453573 -344.98181 0 1774000 -344.98181 -344.98181 0.0063174118 -0.062890605 0.16836431 -0.08652147 -344.98181 0 1774100 -344.98181 -344.98181 -0.0029528611 0.035262849 -0.0085957442 -0.035525688 -344.98181 0 1774200 -344.98181 -344.98181 -0.00519356 -0.0061361601 -0.0031203726 -0.0063241474 -344.98181 0 1774300 -344.98181 -344.98181 -1.4742785e-05 -0.00010996826 7.6170807e-05 -1.0430905e-05 -344.98181 0 1774360 -344.98181 -344.98181 -4.7197007e-06 -4.3954376e-06 -4.6693334e-06 -5.094331e-06 -344.98181 0 Loop time of 25.104 on 1 procs for 1204 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -344.981542044 -344.981812655 -344.981812655 Force two-norm initial, final = 0.699176 1.00644e-08 Force max component initial, final = 0.497979 6.24667e-09 Final line search alpha, max atom move = 1 6.24667e-09 Iterations, force evaluations = 1204 2408 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.201 | 23.201 | 23.201 | 0.0 | 92.42 Neigh | 0.28671 | 0.28671 | 0.28671 | 0.0 | 1.14 Comm | 0.26543 | 0.26543 | 0.26543 | 0.0 | 1.06 Output | 0.020873 | 0.020873 | 0.020873 | 0.0 | 0.08 Modify | 0.022957 | 0.022957 | 0.022957 | 0.0 | 0.09 Other | | 1.307 | | | 5.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5878 ave 5878 max 5878 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35874 ave 35874 max 35874 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35874 Ave neighs/atom = 309.259 Neighbor list builds = 40 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 : 1774360 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1774360 -344.92078 -344.92078 96.061415 276.39705 -386.27611 398.06331 -344.92078 0 1774400 -344.92188 -344.92188 -19.940818 15.328694 -42.713906 -32.437241 -344.92188 0 1774500 -344.92194 -344.92194 2.5677901 -13.458645 -2.6444189 23.806434 -344.92194 0 1774600 -344.92194 -344.92194 -0.34678444 0.27356516 -4.1987494 2.8848309 -344.92194 0 1774700 -344.92194 -344.92194 -2.2344341 -1.8920404 -2.5690126 -2.2422493 -344.92194 0 1774800 -344.92194 -344.92194 -0.051067521 -0.021019599 -0.075686675 -0.056496289 -344.92194 0 1774900 -344.92194 -344.92194 -5.6322632e-05 -0.00018085124 9.8812135e-05 -8.6928793e-05 -344.92194 0 1775000 -344.92194 -344.92194 -1.3125518e-06 -8.097118e-07 -1.7756722e-06 -1.3522714e-06 -344.92194 0 1775100 -344.92194 -344.92194 6.0274171e-10 2.2711443e-08 -2.3383382e-08 2.480165e-09 -344.92194 0 1775114 -344.92194 -344.92194 2.3187366e-09 -4.4314436e-10 2.0101944e-09 5.3891597e-09 -344.92194 0 Loop time of 16.253 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 = -344.920777222 -344.921941663 -344.921941663 Force two-norm initial, final = 0.774437 9.20315e-12 Force max component initial, final = 0.488133 6.60794e-12 Final line search alpha, max atom move = 1 6.60794e-12 Iterations, force evaluations = 754 1508 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.445 | 14.445 | 14.445 | 0.0 | 88.87 Neigh | 0.68362 | 0.68362 | 0.68362 | 0.0 | 4.21 Comm | 0.30731 | 0.30731 | 0.30731 | 0.0 | 1.89 Output | 0.0003612 | 0.0003612 | 0.0003612 | 0.0 | 0.00 Modify | 0.02204 | 0.02204 | 0.02204 | 0.0 | 0.14 Other | | 0.7949 | | | 4.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5879 ave 5879 max 5879 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35870 ave 35870 max 35870 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35870 Ave neighs/atom = 309.224 Neighbor list builds = 100 Dangerous builds = 58 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1775114 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1775114 -344.81811 -344.81811 159.45618 145.09659 -350.7325 684.00446 -344.81811 0 1775200 -344.82113 -344.82113 -2.3209605 11.284039 -12.547566 -5.6993542 -344.82113 0 1775300 -344.82118 -344.82118 -1.6204602 -2.0320496 -0.4796425 -2.3496886 -344.82118 0 1775400 -344.82118 -344.82118 0.19499075 -0.29281825 0.37389751 0.50389298 -344.82118 0 1775500 -344.82118 -344.82118 -0.10649847 -0.062611217 -0.025058527 -0.23182567 -344.82118 0 1775600 -344.82118 -344.82118 -0.0090086067 -0.032457312 -0.33855367 0.34398516 -344.82118 0 1775700 -344.82118 -344.82118 -0.084907045 -0.096135701 -0.042290315 -0.11629512 -344.82118 0 1775800 -344.82118 -344.82118 0.0060073327 0.018373473 0.0069689294 -0.0073204041 -344.82118 0 1775900 -344.82118 -344.82118 -4.6762688e-05 0.00093023862 -0.00080502067 -0.00026550602 -344.82118 0 1775921 -344.82118 -344.82118 0.00040671547 7.1545886e-05 0.00074467142 0.00040392912 -344.82118 0 Loop time of 17.1612 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 = -344.818109823 -344.821180002 -344.821180002 Force two-norm initial, final = 0.991947 1.04595e-06 Force max component initial, final = 0.838852 9.13591e-07 Final line search alpha, max atom move = 1 9.13591e-07 Iterations, force evaluations = 807 1614 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.484 | 15.484 | 15.484 | 0.0 | 90.22 Neigh | 0.56313 | 0.56313 | 0.56313 | 0.0 | 3.28 Comm | 0.3372 | 0.3372 | 0.3372 | 0.0 | 1.96 Output | 0.00032091 | 0.00032091 | 0.00032091 | 0.0 | 0.00 Modify | 0.0017936 | 0.0017936 | 0.0017936 | 0.0 | 0.01 Other | | 0.7751 | | | 4.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5880 ave 5880 max 5880 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35866 ave 35866 max 35866 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35866 Ave neighs/atom = 309.19 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 : 1775921 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1775921 -344.67977 -344.67977 216.91785 7.8895087 -313.89665 956.7607 -344.67977 0 1776000 -344.68531 -344.68531 18.263188 37.83061 83.621456 -66.662502 -344.68531 0 1776100 -344.68541 -344.68541 1.0630149 0.69498792 1.3828926 1.1111643 -344.68541 0 1776200 -344.68541 -344.68541 4.1957863 3.6117379 1.7117113 7.2639098 -344.68541 0 1776300 -344.68541 -344.68541 0.15966376 0.61732627 0.16689358 -0.30522856 -344.68541 0 1776400 -344.68541 -344.68541 -0.27047102 -0.43992356 -0.0070734867 -0.364416 -344.68541 0 1776500 -344.68541 -344.68541 -0.1046319 -0.092588218 -0.12640093 -0.094906541 -344.68541 0 1776600 -344.68541 -344.68541 0.066975509 0.10148248 0.038752799 0.060691245 -344.68541 0 1776700 -344.68541 -344.68541 7.1917405e-06 -9.242385e-05 0.00012267994 -8.6808722e-06 -344.68541 0 1776798 -344.68541 -344.68541 9.7636962e-06 1.173353e-05 9.6990584e-06 7.8584998e-06 -344.68541 0 Loop time of 18.9432 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 = -344.679772002 -344.6854082 -344.6854082 Force two-norm initial, final = 1.28252 2.12663e-08 Force max component initial, final = 1.17354 1.43963e-08 Final line search alpha, max atom move = 1 1.43963e-08 Iterations, force evaluations = 877 1754 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.048 | 17.048 | 17.048 | 0.0 | 90.00 Neigh | 0.70462 | 0.70462 | 0.70462 | 0.0 | 3.72 Comm | 0.36133 | 0.36133 | 0.36133 | 0.0 | 1.91 Output | 0.00034142 | 0.00034142 | 0.00034142 | 0.0 | 0.00 Modify | 0.0020568 | 0.0020568 | 0.0020568 | 0.0 | 0.01 Other | | 0.8268 | | | 4.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5881 ave 5881 max 5881 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35874 ave 35874 max 35874 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35874 Ave neighs/atom = 309.259 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 : 1776798 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1776798 -344.51589 -344.51589 283.75393 -89.526445 -245.4747 1186.2629 -344.51589 0 1776800 -344.51651 -344.51651 143.6258 242.20623 278.61324 -89.942065 -344.51651 0 1776900 -344.52399 -344.52399 13.342988 3.8514984 -28.061364 64.238829 -344.52399 0 1777000 -344.52405 -344.52405 12.964821 5.7438051 9.6463257 23.504333 -344.52405 0 1777100 -344.52405 -344.52405 -0.39095855 -0.19592592 -0.37234453 -0.60460519 -344.52405 0 1777200 -344.52405 -344.52405 0.72299942 1.2295193 1.0071106 -0.067631646 -344.52405 0 1777300 -344.52405 -344.52405 0.10024439 0.095235246 0.10707205 0.098425867 -344.52405 0 1777400 -344.52405 -344.52405 0.03780056 0.022300024 0.082036901 0.009064754 -344.52405 0 1777500 -344.52405 -344.52405 0.0026438192 0.0024359713 0.0025534777 0.0029420085 -344.52405 0 1777600 -344.52405 -344.52405 1.9831395e-05 3.904329e-05 8.3172385e-05 -6.2721491e-05 -344.52405 0 1777700 -344.52405 -344.52405 4.8405878e-09 7.675843e-09 -1.3575539e-09 8.2034742e-09 -344.52405 0 1777752 -344.52405 -344.52405 -6.6178224e-09 4.6021496e-09 -1.0436524e-08 -1.4019092e-08 -344.52405 0 Loop time of 20.5721 on 1 procs for 954 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -344.515886167 -344.524050725 -344.524050725 Force two-norm initial, final = 1.54805 2.25686e-11 Force max component initial, final = 1.45538 1.71958e-11 Final line search alpha, max atom move = 1 1.71958e-11 Iterations, force evaluations = 954 1908 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.137 | 18.137 | 18.137 | 0.0 | 88.16 Neigh | 0.89572 | 0.89572 | 0.89572 | 0.0 | 4.35 Comm | 0.41952 | 0.41952 | 0.41952 | 0.0 | 2.04 Output | 0.00041151 | 0.00041151 | 0.00041151 | 0.0 | 0.00 Modify | 0.0020902 | 0.0020902 | 0.0020902 | 0.0 | 0.01 Other | | 1.118 | | | 5.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5890 ave 5890 max 5890 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35846 ave 35846 max 35846 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35846 Ave neighs/atom = 309.017 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 : 1777752 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1777752 -344.33807 -344.33807 307.1626 -186.45196 -202.76463 1310.7044 -344.33807 0 1777800 -344.3474 -344.3474 -7.0429459 12.158698 9.8948929 -43.182429 -344.3474 0 1777900 -344.34784 -344.34784 -18.108156 -10.003513 -32.861349 -11.459605 -344.34784 0 1778000 -344.34785 -344.34785 0.42035162 0.33243931 1.0459034 -0.1172878 -344.34785 0 1778100 -344.34785 -344.34785 -0.78977052 -1.3080174 0.04021774 -1.1015119 -344.34785 0 1778200 -344.34785 -344.34785 0.58929266 -0.53558236 0.56818694 1.7352734 -344.34785 0 1778300 -344.34785 -344.34785 0.0017190865 0.011804007 0.019296678 -0.025943426 -344.34785 0 1778400 -344.34785 -344.34785 0.010969164 0.011710923 0.012411173 0.008785396 -344.34785 0 1778411 -344.34785 -344.34785 0.00011781948 -0.00017090117 -0.0005210008 0.0010453604 -344.34785 0 Loop time of 14.5555 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 = -344.338070549 -344.347847874 -344.347847874 Force two-norm initial, final = 1.70754 2.58121e-06 Force max component initial, final = 1.60854 1.28264e-06 Final line search alpha, max atom move = 1 1.28264e-06 Iterations, force evaluations = 659 1318 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.577 | 12.577 | 12.577 | 0.0 | 86.41 Neigh | 0.91613 | 0.91613 | 0.91613 | 0.0 | 6.29 Comm | 0.25948 | 0.25948 | 0.25948 | 0.0 | 1.78 Output | 0.00029612 | 0.00029612 | 0.00029612 | 0.0 | 0.00 Modify | 0.0014393 | 0.0014393 | 0.0014393 | 0.0 | 0.01 Other | | 0.8011 | | | 5.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5890 ave 5890 max 5890 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35810 ave 35810 max 35810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35810 Ave neighs/atom = 308.707 Neighbor list builds = 133 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 : 1778411 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1778411 -344.15683 -344.15683 312.62424 -262.99692 -158.13655 1359.0062 -344.15683 0 1778500 -344.16705 -344.16705 -5.1692516 8.6495477 -12.573095 -11.584208 -344.16705 0 1778600 -344.16713 -344.16713 -1.3670916 -3.2142262 1.8249241 -2.7119726 -344.16713 0 1778700 -344.16713 -344.16713 -8.9997138 -7.1654296 -9.6619374 -10.171774 -344.16713 0 1778800 -344.16713 -344.16713 0.67574738 -0.73572466 -1.1494986 3.9124654 -344.16713 0 1778900 -344.16713 -344.16713 0.051948871 0.34665525 0.12239393 -0.31320256 -344.16713 0 1779000 -344.16713 -344.16713 0.04856043 0.065958224 0.03963943 0.040083635 -344.16713 0 1779100 -344.16713 -344.16713 0.049599841 0.043456654 0.057817707 0.047525162 -344.16713 0 1779200 -344.16713 -344.16713 -0.00064091582 0.00043489232 -0.0016963411 -0.00066129871 -344.16713 0 1779300 -344.16713 -344.16713 -3.737599e-07 -4.2250654e-06 -3.3814782e-06 6.485264e-06 -344.16713 0 1779376 -344.16713 -344.16713 1.2116063e-08 1.6183861e-08 3.0522082e-10 1.9859107e-08 -344.16713 0 Loop time of 20.6994 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 = -344.156833826 -344.167132879 -344.167132879 Force two-norm initial, final = 1.77597 3.28551e-11 Force max component initial, final = 1.66839 2.43755e-11 Final line search alpha, max atom move = 1 2.43755e-11 Iterations, force evaluations = 965 1930 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.236 | 18.236 | 18.236 | 0.0 | 88.10 Neigh | 0.98655 | 0.98655 | 0.98655 | 0.0 | 4.77 Comm | 0.35117 | 0.35117 | 0.35117 | 0.0 | 1.70 Output | 0.00034428 | 0.00034428 | 0.00034428 | 0.0 | 0.00 Modify | 0.0020146 | 0.0020146 | 0.0020146 | 0.0 | 0.01 Other | | 1.123 | | | 5.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5898 ave 5898 max 5898 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35787 ave 35787 max 35787 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35787 Ave neighs/atom = 308.509 Neighbor list builds = 134 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 : 1779376 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1779376 -343.98083 -343.98083 312.85103 -303.74297 -112.63707 1354.9331 -343.98083 0 1779400 -343.98955 -343.98955 125.31338 -85.250178 109.26151 351.92882 -343.98955 0 1779500 -343.99073 -343.99073 10.848999 28.819826 -23.860464 27.587634 -343.99073 0 1779600 -343.99075 -343.99075 -2.547849 3.2336734 -6.2187453 -4.6584751 -343.99075 0 1779700 -343.99076 -343.99076 0.74723653 1.186039 0.9797813 0.075889319 -343.99076 0 1779800 -343.99076 -343.99076 0.20850409 0.29654647 0.34141993 -0.012454124 -343.99076 0 1779900 -343.99076 -343.99076 0.0090080604 -0.036971089 -0.026324314 0.090319585 -343.99076 0 1780000 -343.99076 -343.99076 -0.31373565 -0.21187297 -0.10524188 -0.62409211 -343.99076 0 1780100 -343.99076 -343.99076 -0.0011965429 -0.019111542 -0.016231406 0.031753319 -343.99076 0 1780200 -343.99076 -343.99076 -2.2638804e-05 -3.5846238e-05 -3.6385269e-05 4.3150964e-06 -343.99076 0 1780300 -343.99076 -343.99076 -2.0039705e-07 -3.4071335e-07 6.8149291e-08 -3.286271e-07 -343.99076 0 1780400 -343.99076 -343.99076 1.019223e-09 1.0282133e-10 4.5754109e-10 2.4973066e-09 -343.99076 0 1780410 -343.99076 -343.99076 1.0358307e-09 4.9451825e-10 3.2264212e-09 -6.1344739e-10 -343.99076 0 Loop time of 22.0764 on 1 procs for 1034 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.98083366 -343.990757035 -343.990757035 Force two-norm initial, final = 1.77421 4.81772e-12 Force max component initial, final = 1.66399 3.96363e-12 Final line search alpha, max atom move = 1 3.96363e-12 Iterations, force evaluations = 1034 2068 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.774 | 19.774 | 19.774 | 0.0 | 89.57 Neigh | 0.78047 | 0.78047 | 0.78047 | 0.0 | 3.54 Comm | 0.4893 | 0.4893 | 0.4893 | 0.0 | 2.22 Output | 0.00039625 | 0.00039625 | 0.00039625 | 0.0 | 0.00 Modify | 0.0022726 | 0.0022726 | 0.0022726 | 0.0 | 0.01 Other | | 1.03 | | | 4.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5890 ave 5890 max 5890 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35775 ave 35775 max 35775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35775 Ave neighs/atom = 308.405 Neighbor list builds = 134 Dangerous builds = 80 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1780410 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1780410 -343.81706 -343.81706 288.59235 -329.48038 -89.696245 1284.9537 -343.81706 0 1780500 -343.82573 -343.82573 -13.224258 -7.8769177 -17.760395 -14.03546 -343.82573 0 1780600 -343.82579 -343.82579 -1.0849335 -3.7500332 1.7178204 -1.2225876 -343.82579 0 1780700 -343.82579 -343.82579 -2.0732244 -4.2177004 -2.3797752 0.37780237 -343.82579 0 1780800 -343.82579 -343.82579 -0.12293813 0.046119198 0.023048264 -0.43798186 -343.82579 0 1780900 -343.82579 -343.82579 0.19896151 0.69108617 -0.018512708 -0.075688931 -343.82579 0 1781000 -343.82579 -343.82579 -0.034981971 -0.023451699 0.059034595 -0.14052881 -343.82579 0 1781100 -343.82579 -343.82579 0.00092562416 0.017491249 0.018764175 -0.033478552 -343.82579 0 1781200 -343.82579 -343.82579 0.0017882489 -0.0055561147 -0.0056821633 0.016603025 -343.82579 0 1781252 -343.82579 -343.82579 -6.3280673e-05 -6.0329378e-05 0.00032073285 -0.00045024549 -343.82579 0 Loop time of 18.1043 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 = -343.817062275 -343.825791219 -343.825791219 Force two-norm initial, final = 1.69172 1.352e-06 Force max component initial, final = 1.57864 5.53075e-07 Final line search alpha, max atom move = 1 5.53075e-07 Iterations, force evaluations = 842 1684 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.305 | 16.305 | 16.305 | 0.0 | 90.06 Neigh | 0.61675 | 0.61675 | 0.61675 | 0.0 | 3.41 Comm | 0.3854 | 0.3854 | 0.3854 | 0.0 | 2.13 Output | 0.00033212 | 0.00033212 | 0.00033212 | 0.0 | 0.00 Modify | 0.038416 | 0.038416 | 0.038416 | 0.0 | 0.21 Other | | 0.7587 | | | 4.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5890 ave 5890 max 5890 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35787 ave 35787 max 35787 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35787 Ave neighs/atom = 308.509 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 : 1781252 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1781252 -343.67038 -343.67038 262.21347 -323.57111 -60.170226 1170.3817 -343.67038 0 1781300 -343.67722 -343.67722 20.084369 25.541074 19.929151 14.782881 -343.67722 0 1781400 -343.6775 -343.6775 -0.83789176 -3.1061548 3.6186073 -3.0261278 -343.6775 0 1781500 -343.6775 -343.6775 0.25767323 0.59503781 -0.650946 0.82892788 -343.6775 0 1781600 -343.6775 -343.6775 0.1160834 -0.04656906 0.062398911 0.33242036 -343.6775 0 1781700 -343.6775 -343.6775 0.031371106 -0.013137073 0.065188009 0.042062382 -343.6775 0 1781800 -343.6775 -343.6775 -0.014960908 -0.016361962 -0.023376913 -0.0051438486 -343.6775 0 Loop time of 12.095 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 = -343.670379424 -343.677502104 -343.677502104 Force two-norm initial, final = 1.54594 3.58906e-05 Force max component initial, final = 1.43839 2.87378e-05 Final line search alpha, max atom move = 1 2.87378e-05 Iterations, force evaluations = 548 1096 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.37 | 10.37 | 10.37 | 0.0 | 85.74 Neigh | 0.80705 | 0.80705 | 0.80705 | 0.0 | 6.67 Comm | 0.30796 | 0.30796 | 0.30796 | 0.0 | 2.55 Output | 0.00018167 | 0.00018167 | 0.00018167 | 0.0 | 0.00 Modify | 0.0011702 | 0.0011702 | 0.0011702 | 0.0 | 0.01 Other | | 0.6087 | | | 5.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5881 ave 5881 max 5881 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35760 ave 35760 max 35760 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35760 Ave neighs/atom = 308.276 Neighbor list builds = 120 Dangerous builds = 80 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1781800 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1781800 -343.54407 -343.54407 226.26545 -289.00073 -49.718458 1017.5155 -343.54407 0 1781900 -343.54938 -343.54938 -5.0330765 -1.3222752 -2.9397183 -10.837236 -343.54938 0 1782000 -343.54941 -343.54941 0.33142373 0.28242701 -1.2492343 1.9610784 -343.54941 0 1782100 -343.54941 -343.54941 0.11123898 0.205954 0.20301316 -0.07525022 -343.54941 0 1782200 -343.54941 -343.54941 0.031842656 0.02483853 -0.04131648 0.11200592 -343.54941 0 1782300 -343.54941 -343.54941 0.011060745 0.014400292 0.0027786591 0.016003284 -343.54941 0 1782359 -343.54941 -343.54941 5.1868899e-05 0.00041639739 0.00030118757 -0.00056197826 -343.54941 0 Loop time of 12.3106 on 1 procs for 559 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.544066616 -343.54940779 -343.54940779 Force two-norm initial, final = 1.34622 1.57053e-06 Force max component initial, final = 1.25095 6.90846e-07 Final line search alpha, max atom move = 1 6.90846e-07 Iterations, force evaluations = 559 1118 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.754 | 10.754 | 10.754 | 0.0 | 87.35 Neigh | 0.69385 | 0.69385 | 0.69385 | 0.0 | 5.64 Comm | 0.21808 | 0.21808 | 0.21808 | 0.0 | 1.77 Output | 0.00019312 | 0.00019312 | 0.00019312 | 0.0 | 0.00 Modify | 0.017504 | 0.017504 | 0.017504 | 0.0 | 0.14 Other | | 0.6274 | | | 5.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5880 ave 5880 max 5880 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35755 ave 35755 max 35755 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35755 Ave neighs/atom = 308.233 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 : 1782359 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1782359 -343.43995 -343.43995 186.01725 -246.63569 -39.244416 843.93186 -343.43995 0 1782400 -343.4434 -343.4434 -4.9313843 -6.2580397 -13.641352 5.1052385 -343.4434 0 1782500 -343.44362 -343.44362 11.092875 7.2959666 11.412027 14.57063 -343.44362 0 1782600 -343.44362 -343.44362 4.0826988 4.9034993 8.3889817 -1.0443846 -343.44362 0 1782700 -343.44362 -343.44362 0.74847837 1.3960091 1.1882654 -0.33883945 -343.44362 0 1782800 -343.44362 -343.44362 0.26189424 0.20425965 -0.1176468 0.69906986 -343.44362 0 1782900 -343.44362 -343.44362 -0.28819437 -0.4638679 -0.56489803 0.16418284 -343.44362 0 1783000 -343.44362 -343.44362 -0.035103876 0.025701027 0.10694459 -0.23795725 -343.44362 0 1783100 -343.44362 -343.44362 0.085237726 0.34873544 -0.3471453 0.25412304 -343.44362 0 1783150 -343.44362 -343.44362 0.043372096 0.029870996 0.018551525 0.081693768 -343.44362 0 Loop time of 17.5405 on 1 procs for 791 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.439952802 -343.443624381 -343.443624381 Force two-norm initial, final = 1.11853 0.000115713 Force max component initial, final = 1.03785 0.000100459 Final line search alpha, max atom move = 1 0.000100459 Iterations, force evaluations = 791 1582 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.08 | 15.08 | 15.08 | 0.0 | 85.97 Neigh | 1.2473 | 1.2473 | 1.2473 | 0.0 | 7.11 Comm | 0.25077 | 0.25077 | 0.25077 | 0.0 | 1.43 Output | 0.00030613 | 0.00030613 | 0.00030613 | 0.0 | 0.00 Modify | 0.0016284 | 0.0016284 | 0.0016284 | 0.0 | 0.01 Other | | 0.9605 | | | 5.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5878 ave 5878 max 5878 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35746 ave 35746 max 35746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35746 Ave neighs/atom = 308.155 Neighbor list builds = 184 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 : 1783150 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1783150 -343.35953 -343.35953 146.43055 -187.78925 -21.970088 649.05098 -343.35953 0 1783200 -343.36168 -343.36168 -10.559663 28.382685 -8.4024358 -51.659239 -343.36168 0 1783300 -343.36174 -343.36174 -2.5492961 -5.4145781 -5.2280876 2.9947774 -343.36174 0 1783400 -343.36175 -343.36175 -0.81961466 -1.229224 -1.6564216 0.42680163 -343.36175 0 1783500 -343.36175 -343.36175 -0.68630588 -0.084266213 -0.005557246 -1.9690942 -343.36175 0 1783600 -343.36175 -343.36175 0.68440211 -0.24199964 -0.31765085 2.6128568 -343.36175 0 1783700 -343.36175 -343.36175 0.0033793042 0.022891604 0.0049554153 -0.017709107 -343.36175 0 1783800 -343.36175 -343.36175 0.011002222 0.010447213 0.0085428163 0.014016637 -343.36175 0 1783900 -343.36175 -343.36175 8.633628e-06 6.2257584e-06 2.6554989e-05 -6.8798637e-06 -343.36175 0 1784000 -343.36175 -343.36175 -1.144323e-08 -6.4844233e-08 2.4349531e-08 6.1650118e-09 -343.36175 0 1784076 -343.36175 -343.36175 6.5422547e-10 3.2229313e-08 1.652263e-09 -3.19189e-08 -343.36175 0 Loop time of 19.3902 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 = -343.359526026 -343.361746976 -343.361746976 Force two-norm initial, final = 0.859753 5.64715e-11 Force max component initial, final = 0.798398 3.96567e-11 Final line search alpha, max atom move = 1 3.96567e-11 Iterations, force evaluations = 926 1852 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.697 | 17.697 | 17.697 | 0.0 | 91.27 Neigh | 0.43451 | 0.43451 | 0.43451 | 0.0 | 2.24 Comm | 0.41223 | 0.41223 | 0.41223 | 0.0 | 2.13 Output | 0.00035191 | 0.00035191 | 0.00035191 | 0.0 | 0.00 Modify | 0.0018859 | 0.0018859 | 0.0018859 | 0.0 | 0.01 Other | | 0.8446 | | | 4.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5878 ave 5878 max 5878 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35770 ave 35770 max 35770 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35770 Ave neighs/atom = 308.362 Neighbor list builds = 62 Dangerous builds = 41 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1784076 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1784076 -343.30352 -343.30352 107.04587 -132.70374 -8.6564808 462.49783 -343.30352 0 1784100 -343.30453 -343.30453 -94.574847 -109.43648 -85.326722 -88.961335 -343.30453 0 1784200 -343.30462 -343.30462 -1.3471491 -1.8767252 -2.0544714 -0.11025086 -343.30462 0 1784300 -343.30462 -343.30462 0.77242674 -1.0329414 0.36544457 2.984777 -343.30462 0 1784400 -343.30462 -343.30462 0.082709777 -0.21071848 0.21337682 0.24547099 -343.30462 0 1784489 -343.30462 -343.30462 0.009230001 -0.0092087929 0.012681103 0.024217693 -343.30462 0 Loop time of 9.01728 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 = -343.303521105 -343.304622583 -343.304622583 Force two-norm initial, final = 0.611538 4.43414e-05 Force max component initial, final = 0.569037 2.97957e-05 Final line search alpha, max atom move = 1 2.97957e-05 Iterations, force evaluations = 413 826 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.7145 | 7.7145 | 7.7145 | 0.0 | 85.55 Neigh | 0.54463 | 0.54463 | 0.54463 | 0.0 | 6.04 Comm | 0.16151 | 0.16151 | 0.16151 | 0.0 | 1.79 Output | 0.00014424 | 0.00014424 | 0.00014424 | 0.0 | 0.00 Modify | 0.021245 | 0.021245 | 0.021245 | 0.0 | 0.24 Other | | 0.5752 | | | 6.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5886 ave 5886 max 5886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35766 ave 35766 max 35766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35766 Ave neighs/atom = 308.328 Neighbor list builds = 76 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 : 1784489 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1784489 -343.27231 -343.27231 56.293214 -77.298098 -2.6938423 248.87158 -343.27231 0 1784500 -343.27259 -343.27259 5.2096234 7.9957248 4.153674 3.4794715 -343.27259 0 1784600 -343.27266 -343.27266 -0.14504782 1.2656665 -1.5512022 -0.14960783 -343.27266 0 1784700 -343.27266 -343.27266 -0.98881384 0.54672262 -0.68754343 -2.8256207 -343.27266 0 1784800 -343.27266 -343.27266 -0.47452451 -0.78252604 -0.60052622 -0.040521276 -343.27266 0 1784900 -343.27266 -343.27266 -0.02519061 -0.020404207 0.18922042 -0.24438804 -343.27266 0 1784903 -343.27266 -343.27266 0.027891981 0.079167814 0.0022666597 0.0022414691 -343.27266 0 Loop time of 8.85352 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 = -343.272312793 -343.272656843 -343.272656843 Force two-norm initial, final = 0.332039 0.000119391 Force max component initial, final = 0.306245 9.74296e-05 Final line search alpha, max atom move = 1 9.74296e-05 Iterations, force evaluations = 414 828 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.8199 | 7.8199 | 7.8199 | 0.0 | 88.33 Neigh | 0.31861 | 0.31861 | 0.31861 | 0.0 | 3.60 Comm | 0.14719 | 0.14719 | 0.14719 | 0.0 | 1.66 Output | 0.0002358 | 0.0002358 | 0.0002358 | 0.0 | 0.00 Modify | 0.00084162 | 0.00084162 | 0.00084162 | 0.0 | 0.01 Other | | 0.5667 | | | 6.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5886 ave 5886 max 5886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35766 ave 35766 max 35766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35766 Ave neighs/atom = 308.328 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 : 1784903 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1784903 -343.26605 -343.26605 14.021589 -13.817279 -2.0069543 57.889001 -343.26605 0 1785000 -343.26609 -343.26609 2.3175807 1.5438815 1.5456662 3.8631946 -343.26609 0 1785100 -343.26609 -343.26609 -0.35563555 -0.12134735 -0.14900743 -0.79655185 -343.26609 0 1785200 -343.26609 -343.26609 -0.34101281 -0.25744434 -0.61730616 -0.14828792 -343.26609 0 1785300 -343.26609 -343.26609 -0.0033302581 0.0063656236 -0.017576803 0.0012204054 -343.26609 0 1785400 -343.26609 -343.26609 -2.9311973e-06 2.3201109e-06 -9.4234186e-06 -1.6902842e-06 -343.26609 0 1785500 -343.26609 -343.26609 -5.3221363e-07 -6.6703348e-07 -7.90731e-07 -1.3887641e-07 -343.26609 0 1785516 -343.26609 -343.26609 -6.2056129e-09 -1.843229e-08 -1.6723411e-08 1.6538862e-08 -343.26609 0 Loop time of 12.7797 on 1 procs for 613 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.266052123 -343.26608943 -343.26608943 Force two-norm initial, final = 0.0778627 9.61436e-11 Force max component initial, final = 0.07124 2.26839e-11 Final line search alpha, max atom move = 1 2.26839e-11 Iterations, force evaluations = 613 1226 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.694 | 11.694 | 11.694 | 0.0 | 91.50 Neigh | 0.12279 | 0.12279 | 0.12279 | 0.0 | 0.96 Comm | 0.19429 | 0.19429 | 0.19429 | 0.0 | 1.52 Output | 0.00023198 | 0.00023198 | 0.00023198 | 0.0 | 0.00 Modify | 0.0013666 | 0.0013666 | 0.0013666 | 0.0 | 0.01 Other | | 0.7672 | | | 6.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5877 ave 5877 max 5877 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35778 ave 35778 max 35778 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35778 Ave neighs/atom = 308.431 Neighbor list builds = 18 Dangerous builds = 12 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1785516 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1785516 -343.28479 -343.28479 -36.258774 42.134491 3.4547777 -154.36559 -343.28479 0 1785600 -343.28492 -343.28492 -0.057263444 0.31357094 -1.3712496 0.88588828 -343.28492 0 1785700 -343.28492 -343.28492 1.8904979 2.1087183 1.7474633 1.8153122 -343.28492 0 1785800 -343.28492 -343.28492 0.025654946 0.020594419 0.24258666 -0.18621624 -343.28492 0 1785900 -343.28492 -343.28492 0.017173878 0.061890646 0.11528208 -0.12565109 -343.28492 0 1785952 -343.28492 -343.28492 -0.015118503 0.02202359 -0.039869834 -0.027509266 -343.28492 0 Loop time of 9.23833 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 = -343.2847878 -343.284921095 -343.284921095 Force two-norm initial, final = 0.20367 7.11642e-05 Force max component initial, final = 0.189971 4.9064e-05 Final line search alpha, max atom move = 1 4.9064e-05 Iterations, force evaluations = 436 872 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.1978 | 8.1978 | 8.1978 | 0.0 | 88.74 Neigh | 0.23538 | 0.23538 | 0.23538 | 0.0 | 2.55 Comm | 0.17642 | 0.17642 | 0.17642 | 0.0 | 1.91 Output | 0.00015807 | 0.00015807 | 0.00015807 | 0.0 | 0.00 Modify | 0.0009656 | 0.0009656 | 0.0009656 | 0.0 | 0.01 Other | | 0.6276 | | | 6.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5877 ave 5877 max 5877 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35766 ave 35766 max 35766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35766 Ave neighs/atom = 308.328 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 : 1785952 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1785952 -343.32827 -343.32827 -80.852767 99.351245 4.4593794 -346.36893 -343.32827 0 1786000 -343.32888 -343.32888 3.2206428 6.9349313 -3.2536398 5.9806368 -343.32888 0 1786100 -343.32891 -343.32891 -0.53738082 -1.033412 -3.1388589 2.5601284 -343.32891 0 1786200 -343.32891 -343.32891 1.9960162 1.0078546 2.0140938 2.9661002 -343.32891 0 1786300 -343.32892 -343.32892 -0.12574084 -0.24089775 -0.19100576 0.054680974 -343.32892 0 1786400 -343.32892 -343.32892 -0.066680803 0.020657043 0.023783095 -0.24448255 -343.32892 0 1786500 -343.32892 -343.32892 -0.090865868 -0.01192872 -0.17695033 -0.08371855 -343.32892 0 1786600 -343.32892 -343.32892 -0.0054195527 -0.0021649368 -0.0077858797 -0.0063078415 -343.32892 0 1786700 -343.32892 -343.32892 4.5004637e-05 0.0009513221 -0.00082461736 8.3091731e-06 -343.32892 0 1786747 -343.32892 -343.32892 -3.0836856e-05 0.00011827328 3.1433555e-05 -0.0002422174 -343.32892 0 Loop time of 16.7992 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 = -343.328266163 -343.328915147 -343.328915147 Force two-norm initial, final = 0.45801 3.34893e-07 Force max component initial, final = 0.426239 2.98076e-07 Final line search alpha, max atom move = 1 2.98076e-07 Iterations, force evaluations = 795 1590 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.415 | 15.415 | 15.415 | 0.0 | 91.76 Neigh | 0.42501 | 0.42501 | 0.42501 | 0.0 | 2.53 Comm | 0.22895 | 0.22895 | 0.22895 | 0.0 | 1.36 Output | 0.00037718 | 0.00037718 | 0.00037718 | 0.0 | 0.00 Modify | 0.0018332 | 0.0018332 | 0.0018332 | 0.0 | 0.01 Other | | 0.7279 | | | 4.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5861 ave 5861 max 5861 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35766 ave 35766 max 35766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35766 Ave neighs/atom = 308.328 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 : 1786747 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1786747 -343.39617 -343.39617 -117.29592 158.01489 12.49459 -522.39723 -343.39617 0 1786800 -343.39763 -343.39763 -10.121903 -16.191078 -11.06637 -3.1082622 -343.39763 0 1786900 -343.39767 -343.39767 0.13175023 -0.66001956 2.2474816 -1.1922113 -343.39767 0 1787000 -343.39767 -343.39767 -0.48865381 -0.45051073 -0.65774376 -0.35770695 -343.39767 0 1787100 -343.39767 -343.39767 -0.9497431 -1.1486884 -0.666972 -1.0335689 -343.39767 0 1787200 -343.39767 -343.39767 0.29494087 0.42569933 0.31710139 0.1420219 -343.39767 0 1787300 -343.39767 -343.39767 -0.18914696 -0.22176128 -0.10281565 -0.24286394 -343.39767 0 1787397 -343.39767 -343.39767 -0.014652875 -0.031896922 -0.011368218 -0.00069348506 -343.39767 0 Loop time of 13.9296 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 = -343.396165213 -343.39767379 -343.39767379 Force two-norm initial, final = 0.694278 5.3982e-05 Force max component initial, final = 0.642784 3.92382e-05 Final line search alpha, max atom move = 1 3.92382e-05 Iterations, force evaluations = 650 1300 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.506 | 12.506 | 12.506 | 0.0 | 89.78 Neigh | 0.53628 | 0.53628 | 0.53628 | 0.0 | 3.85 Comm | 0.18836 | 0.18836 | 0.18836 | 0.0 | 1.35 Output | 0.00025249 | 0.00025249 | 0.00025249 | 0.0 | 0.00 Modify | 0.0014915 | 0.0014915 | 0.0014915 | 0.0 | 0.01 Other | | 0.6968 | | | 5.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5871 ave 5871 max 5871 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35751 ave 35751 max 35751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35751 Ave neighs/atom = 308.198 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 : 1787397 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1787397 -343.48809 -343.48809 -162.89355 206.80343 14.409921 -709.894 -343.48809 0 1787400 -343.48886 -343.48886 -295.01412 -1014.8353 188.74848 -58.955564 -343.48886 0 1787500 -343.49084 -343.49084 -18.161544 1.4602163 -55.553696 -0.39115141 -343.49084 0 1787600 -343.49086 -343.49086 -0.24716983 -1.2032838 0.71676442 -0.25499015 -343.49086 0 1787700 -343.49086 -343.49086 -1.2192184 -2.4020284 -1.7533722 0.49774525 -343.49086 0 1787800 -343.49086 -343.49086 -0.33352338 -0.63026682 0.11278188 -0.48308518 -343.49086 0 1787900 -343.49086 -343.49086 0.19000544 0.23910007 0.29666527 0.034250984 -343.49086 0 1788000 -343.49086 -343.49086 -0.04646974 -0.069068037 0.06182322 -0.1321644 -343.49086 0 1788100 -343.49086 -343.49086 0.023862274 -0.26425534 0.15685804 0.17898412 -343.49086 0 1788200 -343.49086 -343.49086 0.0096681515 0.01534037 -0.0039921818 0.017656266 -343.49086 0 1788300 -343.49086 -343.49086 0.004577116 0.0015479231 0.0046271476 0.0075562772 -343.49086 0 1788400 -343.49086 -343.49086 0.0005114005 0.00035706142 0.00042317606 0.00075396401 -343.49086 0 1788480 -343.49086 -343.49086 6.9340586e-05 -0.00015530426 -0.0002268067 0.00059013272 -343.49086 0 Loop time of 22.9162 on 1 procs for 1083 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.488091125 -343.490862747 -343.490862747 Force two-norm initial, final = 0.939713 8.06423e-07 Force max component initial, final = 0.873344 7.26042e-07 Final line search alpha, max atom move = 1 7.26042e-07 Iterations, force evaluations = 1083 2166 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.631 | 20.631 | 20.631 | 0.0 | 90.03 Neigh | 0.52567 | 0.52567 | 0.52567 | 0.0 | 2.29 Comm | 0.45995 | 0.45995 | 0.45995 | 0.0 | 2.01 Output | 0.00044942 | 0.00044942 | 0.00044942 | 0.0 | 0.00 Modify | 0.0024893 | 0.0024893 | 0.0024893 | 0.0 | 0.01 Other | | 1.297 | | | 5.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5872 ave 5872 max 5872 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35748 ave 35748 max 35748 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35748 Ave neighs/atom = 308.172 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 : 1788480 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1788480 -343.6031 -343.6031 -194.59258 253.30382 26.296957 -863.37852 -343.6031 0 1788500 -343.6067 -343.6067 5.5890923 -71.300656 60.771681 27.296252 -343.6067 0 1788600 -343.60729 -343.60729 -4.6697214 -5.9607335 2.5454735 -10.593904 -343.60729 0 1788700 -343.60731 -343.60731 -4.8124298 -3.572308 -6.518195 -4.3467865 -343.60731 0 1788800 -343.60731 -343.60731 0.6085917 2.4175499 1.6332213 -2.2249961 -343.60731 0 1788900 -343.60731 -343.60731 -0.40860361 -0.27062108 -1.0477754 0.092585644 -343.60731 0 1789000 -343.60731 -343.60731 0.0023402301 0.0022566192 0.0099342117 -0.0051701407 -343.60731 0 1789100 -343.60731 -343.60731 6.9756219e-05 0.0011625429 -0.0010594849 0.00010621071 -343.60731 0 1789200 -343.60731 -343.60731 -3.0791323e-05 0.00025238458 -0.00035613708 1.1378539e-05 -343.60731 0 1789300 -343.60731 -343.60731 -4.7001298e-08 9.2857113e-08 1.5080713e-07 -3.8466814e-07 -343.60731 0 1789343 -343.60731 -343.60731 -1.117551e-09 5.2542112e-09 5.1443832e-09 -1.3751247e-08 -343.60731 0 Loop time of 18.8258 on 1 procs for 863 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.603101347 -343.607309489 -343.607309489 Force two-norm initial, final = 1.1444 3.73111e-11 Force max component initial, final = 1.06192 1.69147e-11 Final line search alpha, max atom move = 1 1.69147e-11 Iterations, force evaluations = 863 1726 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.598 | 16.598 | 16.598 | 0.0 | 88.17 Neigh | 1.042 | 1.042 | 1.042 | 0.0 | 5.54 Comm | 0.34163 | 0.34163 | 0.34163 | 0.0 | 1.81 Output | 0.00035667 | 0.00035667 | 0.00035667 | 0.0 | 0.00 Modify | 0.0019445 | 0.0019445 | 0.0019445 | 0.0 | 0.01 Other | | 0.8418 | | | 4.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5881 ave 5881 max 5881 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35751 ave 35751 max 35751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35751 Ave neighs/atom = 308.198 Neighbor list builds = 130 Dangerous builds = 73 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1789343 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1789343 -343.73938 -343.73938 -234.74183 277.51322 37.586483 -1019.3252 -343.73938 0 1789400 -343.74502 -343.74502 -11.962349 -16.549706 1.8107077 -21.148049 -343.74502 0 1789500 -343.74525 -343.74525 -1.0298546 -0.77053976 -0.48166026 -1.8373637 -343.74525 0 1789600 -343.74526 -343.74526 -0.70109336 0.68153168 -3.6143896 0.82957783 -343.74526 0 1789700 -343.74526 -343.74526 -0.079819247 -0.02716651 -0.033158125 -0.17913311 -343.74526 0 1789800 -343.74526 -343.74526 -0.15790897 -0.10158564 -0.35430496 -0.017836306 -343.74526 0 1789819 -343.74526 -343.74526 -0.0015605928 -0.0032394097 -0.0057778029 0.004335434 -343.74526 0 Loop time of 10.6408 on 1 procs for 476 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.739378073 -343.745256337 -343.745256337 Force two-norm initial, final = 1.34344 1.50745e-05 Force max component initial, final = 1.25339 7.10273e-06 Final line search alpha, max atom move = 1 7.10273e-06 Iterations, force evaluations = 476 952 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.2725 | 9.2725 | 9.2725 | 0.0 | 87.14 Neigh | 0.69598 | 0.69598 | 0.69598 | 0.0 | 6.54 Comm | 0.21366 | 0.21366 | 0.21366 | 0.0 | 2.01 Output | 0.00020003 | 0.00020003 | 0.00020003 | 0.0 | 0.00 Modify | 0.0010095 | 0.0010095 | 0.0010095 | 0.0 | 0.01 Other | | 0.4574 | | | 4.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5881 ave 5881 max 5881 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35783 ave 35783 max 35783 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35783 Ave neighs/atom = 308.474 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 : 1789819 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1789819 -343.89446 -343.89446 -254.30888 307.53315 61.183108 -1131.6429 -343.89446 0 1789900 -343.90177 -343.90177 0.32148327 -29.51746 37.566921 -7.0850116 -343.90177 0 1790000 -343.90189 -343.90189 -1.1670998 4.2030019 -7.0480825 -0.65621879 -343.90189 0 1790100 -343.90189 -343.90189 1.8553802 1.9998041 3.0141559 0.55218045 -343.90189 0 1790200 -343.90189 -343.90189 -0.35857086 -0.53998931 -0.57884382 0.04312054 -343.90189 0 1790300 -343.90189 -343.90189 0.022657239 0.057509344 0.14112517 -0.13066279 -343.90189 0 1790400 -343.90189 -343.90189 0.026423353 0.020235814 0.038207156 0.02082709 -343.90189 0 1790500 -343.90189 -343.90189 0.025457508 0.024462437 0.029361254 0.022548832 -343.90189 0 1790600 -343.90189 -343.90189 -4.5294152e-06 -2.3552634e-06 -6.6064029e-06 -4.6265794e-06 -343.90189 0 1790686 -343.90189 -343.90189 4.3882396e-08 2.4574678e-07 -7.8372139e-08 -3.5727451e-08 -343.90189 0 Loop time of 18.4072 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 = -343.894463273 -343.901889079 -343.901889079 Force two-norm initial, final = 1.49275 6.41573e-10 Force max component initial, final = 1.39105 3.01915e-10 Final line search alpha, max atom move = 1 3.01915e-10 Iterations, force evaluations = 867 1734 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.487 | 16.487 | 16.487 | 0.0 | 89.57 Neigh | 0.53806 | 0.53806 | 0.53806 | 0.0 | 2.92 Comm | 0.49956 | 0.49956 | 0.49956 | 0.0 | 2.71 Output | 0.020677 | 0.020677 | 0.020677 | 0.0 | 0.11 Modify | 0.022309 | 0.022309 | 0.022309 | 0.0 | 0.12 Other | | 0.8396 | | | 4.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5873 ave 5873 max 5873 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35802 ave 35802 max 35802 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35802 Ave neighs/atom = 308.638 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 : 1790686 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1790686 -344.06416 -344.06416 -280.78318 286.62153 83.243276 -1212.2144 -344.06416 0 1790700 -344.07065 -344.07065 -97.612872 -12.472124 -265.95338 -14.413111 -344.07065 0 1790800 -344.07288 -344.07288 -18.754539 -11.152217 -11.930638 -33.180763 -344.07288 0 1790900 -344.07291 -344.07291 -1.5992269 -0.57066694 -1.4697317 -2.7572821 -344.07291 0 1791000 -344.07291 -344.07291 2.5460816 3.11612 0.53605223 3.9860725 -344.07291 0 1791100 -344.07291 -344.07291 -0.1714101 -0.036234161 -0.15298833 -0.32500781 -344.07291 0 1791200 -344.07291 -344.07291 -0.002493392 -0.0022377026 0.001688244 -0.0069307174 -344.07291 0 1791300 -344.07291 -344.07291 2.0708159e-05 0.00045374526 -0.00095387976 0.00056225898 -344.07291 0 1791400 -344.07291 -344.07291 -7.1053038e-08 2.0933524e-06 -1.7570517e-06 -5.4945984e-07 -344.07291 0 1791462 -344.07291 -344.07291 -1.1671529e-08 -3.5573994e-09 -2.417303e-08 -7.2841591e-09 -344.07291 0 Loop time of 16.7386 on 1 procs for 776 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -344.064162402 -344.072912836 -344.072912836 Force two-norm initial, final = 1.58838 9.09904e-11 Force max component initial, final = 1.48957 2.96947e-11 Final line search alpha, max atom move = 1 2.96947e-11 Iterations, force evaluations = 776 1552 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.841 | 14.841 | 14.841 | 0.0 | 88.66 Neigh | 0.69475 | 0.69475 | 0.69475 | 0.0 | 4.15 Comm | 0.25242 | 0.25242 | 0.25242 | 0.0 | 1.51 Output | 0.00033426 | 0.00033426 | 0.00033426 | 0.0 | 0.00 Modify | 0.022084 | 0.022084 | 0.022084 | 0.0 | 0.13 Other | | 0.9284 | | | 5.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5881 ave 5881 max 5881 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35802 ave 35802 max 35802 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35802 Ave neighs/atom = 308.638 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 : 1791462 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1791462 -344.24267 -344.24267 -292.47566 259.45465 109.83089 -1246.7125 -344.24267 0 1791500 -344.25149 -344.25149 -21.96302 61.548139 -15.247414 -112.18979 -344.25149 0 1791600 -344.2521 -344.2521 26.959266 24.637074 48.602046 7.6386795 -344.2521 0 1791700 -344.25218 -344.25218 -1.5257 0.75386842 -0.92420119 -4.4067672 -344.25218 0 1791800 -344.25219 -344.25219 -2.3158806 -3.7185458 -0.44219048 -2.7869054 -344.25219 0 1791900 -344.25219 -344.25219 -1.4465054 -0.46870543 -2.4085321 -1.4622786 -344.25219 0 1792000 -344.25219 -344.25219 0.21699512 0.55184483 0.17554722 -0.076406687 -344.25219 0 1792100 -344.25219 -344.25219 0.013603058 -0.090448053 0.23311835 -0.10186112 -344.25219 0 1792200 -344.25219 -344.25219 0.024777054 -0.0099853703 0.050881714 0.033434817 -344.25219 0 1792270 -344.25219 -344.25219 -0.0031713179 -0.0022706906 -0.0017452132 -0.0054980497 -344.25219 0 Loop time of 18.4001 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 = -344.24266827 -344.252187756 -344.252187756 Force two-norm initial, final = 1.62745 8.02365e-06 Force max component initial, final = 1.5314 6.7547e-06 Final line search alpha, max atom move = 1 6.7547e-06 Iterations, force evaluations = 808 1616 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.203 | 15.203 | 15.203 | 0.0 | 82.62 Neigh | 1.7444 | 1.7444 | 1.7444 | 0.0 | 9.48 Comm | 0.50569 | 0.50569 | 0.50569 | 0.0 | 2.75 Output | 0.00036502 | 0.00036502 | 0.00036502 | 0.0 | 0.00 Modify | 0.001873 | 0.001873 | 0.001873 | 0.0 | 0.01 Other | | 0.9448 | | | 5.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5881 ave 5881 max 5881 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35810 ave 35810 max 35810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35810 Ave neighs/atom = 308.707 Neighbor list builds = 244 Dangerous builds = 145 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1792270 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1792270 -344.42227 -344.42227 -289.51022 210.4491 147.036 -1226.0157 -344.42227 0 1792300 -344.43086 -344.43086 73.342098 17.249955 96.152194 106.62414 -344.43086 0 1792400 -344.43173 -344.43173 5.9062768 10.072911 1.9265386 5.7193806 -344.43173 0 1792500 -344.43174 -344.43174 4.7029806 6.4348754 6.3066268 1.3674395 -344.43174 0 1792600 -344.43174 -344.43174 0.80659349 -0.02611072 -0.36035919 2.8062504 -344.43174 0 1792700 -344.43174 -344.43174 1.0965934 2.1228345 0.065710834 1.1012349 -344.43174 0 1792800 -344.43175 -344.43175 -0.15389271 -0.42982835 -0.2265292 0.19467943 -344.43175 0 1792900 -344.43175 -344.43175 -0.030906511 0.081600237 0.14404104 -0.31836081 -344.43175 0 1793000 -344.43175 -344.43175 -0.0065137513 -0.13912268 0.046991807 0.072589614 -344.43175 0 1793100 -344.43175 -344.43175 -0.0025266339 -0.001376667 -0.0021054599 -0.0040977747 -344.43175 0 1793200 -344.43175 -344.43175 -4.639335e-05 -0.00016525807 6.2332897e-05 -3.6254881e-05 -344.43175 0 1793294 -344.43175 -344.43175 -5.8942433e-08 6.6967224e-07 2.4604667e-07 -1.0925462e-06 -344.43175 0 Loop time of 21.9572 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 = -344.422274646 -344.431745107 -344.431745107 Force two-norm initial, final = 1.59615 1.61839e-09 Force max component initial, final = 1.50542 1.34179e-09 Final line search alpha, max atom move = 1 1.34179e-09 Iterations, force evaluations = 1024 2048 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.663 | 19.663 | 19.663 | 0.0 | 89.55 Neigh | 0.81191 | 0.81191 | 0.81191 | 0.0 | 3.70 Comm | 0.34982 | 0.34982 | 0.34982 | 0.0 | 1.59 Output | 0.00040174 | 0.00040174 | 0.00040174 | 0.0 | 0.00 Modify | 0.0022058 | 0.0022058 | 0.0022058 | 0.0 | 0.01 Other | | 1.13 | | | 5.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5881 ave 5881 max 5881 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35842 ave 35842 max 35842 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35842 Ave neighs/atom = 308.983 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 : 1793294 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1793294 -344.59342 -344.59342 -276.3563 125.91957 191.79743 -1146.7859 -344.59342 0 1793300 -344.59894 -344.59894 -112.19758 -117.55659 -153.15523 -65.880919 -344.59894 0 1793400 -344.60186 -344.60186 -10.717413 -0.99504658 -0.94468961 -30.212504 -344.60186 0 1793500 -344.6019 -344.6019 -1.9998133 -3.2097809 -3.7914172 1.001758 -344.6019 0 1793600 -344.6019 -344.6019 2.2147225 -0.50971144 1.2609082 5.8929708 -344.6019 0 1793700 -344.6019 -344.6019 -0.093384851 -0.25235123 0.064068866 -0.091872188 -344.6019 0 1793800 -344.6019 -344.6019 -1.3575184e-05 -9.2034224e-06 -3.0920068e-05 -6.0206176e-07 -344.6019 0 1793884 -344.6019 -344.6019 3.2400966e-06 3.558374e-06 3.7732385e-06 2.3886773e-06 -344.6019 0 Loop time of 13.3803 on 1 procs for 590 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 = -344.593419536 -344.601901923 -344.601901923 Force two-norm initial, final = 1.49107 9.22745e-09 Force max component initial, final = 1.40763 4.62979e-09 Final line search alpha, max atom move = 1 4.62979e-09 Iterations, force evaluations = 590 1180 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.618 | 11.618 | 11.618 | 0.0 | 86.83 Neigh | 0.89067 | 0.89067 | 0.89067 | 0.0 | 6.66 Comm | 0.18874 | 0.18874 | 0.18874 | 0.0 | 1.41 Output | 0.0002501 | 0.0002501 | 0.0002501 | 0.0 | 0.00 Modify | 0.0013547 | 0.0013547 | 0.0013547 | 0.0 | 0.01 Other | | 0.681 | | | 5.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5879 ave 5879 max 5879 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35878 ave 35878 max 35878 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35878 Ave neighs/atom = 309.293 Neighbor list builds = 112 Dangerous builds = 68 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1793884 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1793884 -344.74523 -344.74523 -238.79068 30.230402 249.94993 -996.55237 -344.74523 0 1793900 -344.75046 -344.75046 114.41031 145.17094 -108.98342 307.04341 -344.75046 0 1794000 -344.75177 -344.75177 -3.8028335 -11.370979 -16.334644 16.297122 -344.75177 0 1794100 -344.7518 -344.7518 -0.5665773 -2.9985808 2.3533682 -1.0545193 -344.7518 0 1794200 -344.7518 -344.7518 -0.86104111 -2.5415935 0.17843657 -0.21996637 -344.7518 0 1794300 -344.7518 -344.7518 0.12605978 -0.22623449 0.14992536 0.45448846 -344.7518 0 1794400 -344.7518 -344.7518 -0.072495869 -0.21237048 -0.047185925 0.042068795 -344.7518 0 1794484 -344.7518 -344.7518 0.028405577 0.016633951 0.033353901 0.035228878 -344.7518 0 Loop time of 13.7999 on 1 procs for 600 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 = -344.745232167 -344.751800262 -344.751800262 Force two-norm initial, final = 1.3102 6.93495e-05 Force max component initial, final = 1.22283 4.32368e-05 Final line search alpha, max atom move = 1 4.32368e-05 Iterations, force evaluations = 600 1200 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.996 | 11.996 | 11.996 | 0.0 | 86.93 Neigh | 0.80423 | 0.80423 | 0.80423 | 0.0 | 5.83 Comm | 0.25349 | 0.25349 | 0.25349 | 0.0 | 1.84 Output | 0.00026488 | 0.00026488 | 0.00026488 | 0.0 | 0.00 Modify | 0.0012934 | 0.0012934 | 0.0012934 | 0.0 | 0.01 Other | | 0.7445 | | | 5.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5878 ave 5878 max 5878 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35914 ave 35914 max 35914 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35914 Ave neighs/atom = 309.603 Neighbor list builds = 110 Dangerous builds = 65 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1794484 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1794484 -344.86687 -344.86687 -192.3259 -80.448443 298.64359 -795.17285 -344.86687 0 1794500 -344.87009 -344.87009 -9.5563831 41.010022 4.278021 -73.957192 -344.87009 0 1794600 -344.87104 -344.87104 0.7143758 -0.004387638 4.2155283 -2.0680133 -344.87104 0 1794700 -344.87108 -344.87108 1.6702819 1.3550087 1.5113459 2.144491 -344.87108 0 1794800 -344.87108 -344.87108 4.2535632 4.0946552 5.9395411 2.7264932 -344.87108 0 1794900 -344.87108 -344.87108 -0.16299886 -0.34459756 -0.12878156 -0.015617454 -344.87108 0 1795000 -344.87109 -344.87109 -0.0029695272 0.018718699 -0.0093398436 -0.018287437 -344.87109 0 1795100 -344.87109 -344.87109 0.0025306804 0.0092195828 0.0083339751 -0.0099615167 -344.87109 0 1795200 -344.87109 -344.87109 -1.2077754e-08 -6.0466989e-06 4.4933604e-06 1.5171052e-06 -344.87109 0 1795300 -344.87109 -344.87109 -5.2184931e-09 -5.7944278e-09 -2.6414298e-09 -7.2196217e-09 -344.87109 0 1795304 -344.87109 -344.87109 -1.5395247e-09 7.3698221e-10 -2.3893117e-10 -5.1166251e-09 -344.87109 0 Loop time of 18.7048 on 1 procs for 820 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 = -344.866872243 -344.871085182 -344.871085182 Force two-norm initial, final = 1.08436 9.7039e-12 Force max component initial, final = 0.975463 6.27784e-12 Final line search alpha, max atom move = 1 6.27784e-12 Iterations, force evaluations = 820 1640 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.155 | 16.155 | 16.155 | 0.0 | 86.37 Neigh | 1.0267 | 1.0267 | 1.0267 | 0.0 | 5.49 Comm | 0.50583 | 0.50583 | 0.50583 | 0.0 | 2.70 Output | 0.00037265 | 0.00037265 | 0.00037265 | 0.0 | 0.00 Modify | 0.042645 | 0.042645 | 0.042645 | 0.0 | 0.23 Other | | 0.9741 | | | 5.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5886 ave 5886 max 5886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35974 ave 35974 max 35974 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35974 Ave neighs/atom = 310.121 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 : 1795304 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1795304 -344.94979 -344.94979 -131.39175 -202.9499 345.68089 -536.90625 -344.94979 0 1795400 -344.95178 -344.95178 20.840904 15.191192 21.58402 25.747501 -344.95178 0 1795500 -344.95181 -344.95181 -0.77598708 -0.62876041 -1.0451083 -0.65409249 -344.95181 0 1795600 -344.95181 -344.95181 -0.69879459 0.28627789 0.10670513 -2.4893668 -344.95181 0 1795700 -344.95181 -344.95181 0.038129217 -0.15086141 -0.045421699 0.31067076 -344.95181 0 1795800 -344.95181 -344.95181 0.041329546 0.037314483 0.07955172 0.0071224346 -344.95181 0 1795900 -344.95181 -344.95181 -0.0050857561 -0.0027922192 -0.0045431589 -0.0079218903 -344.95181 0 1796000 -344.95181 -344.95181 0.000311256 0.00025338496 2.5826222e-05 0.00065455681 -344.95181 0 1796100 -344.95181 -344.95181 -8.8633196e-08 -5.1197182e-08 -7.1397109e-08 -1.433053e-07 -344.95181 0 1796200 -344.95181 -344.95181 2.8813961e-09 1.2343945e-08 3.5172121e-09 -7.2169686e-09 -344.95181 0 1796254 -344.95181 -344.95181 2.5455863e-09 -5.5269946e-09 2.5168693e-09 1.0646884e-08 -344.95181 0 Loop time of 21.0842 on 1 procs for 950 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 = -344.949792297 -344.951808178 -344.951808178 Force two-norm initial, final = 0.844473 1.66965e-11 Force max component initial, final = 0.658504 1.30598e-11 Final line search alpha, max atom move = 1 1.30598e-11 Iterations, force evaluations = 950 1900 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.695 | 18.695 | 18.695 | 0.0 | 88.67 Neigh | 0.82838 | 0.82838 | 0.82838 | 0.0 | 3.93 Comm | 0.46295 | 0.46295 | 0.46295 | 0.0 | 2.20 Output | 0.00035644 | 0.00035644 | 0.00035644 | 0.0 | 0.00 Modify | 0.0024865 | 0.0024865 | 0.0024865 | 0.0 | 0.01 Other | | 1.095 | | | 5.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5886 ave 5886 max 5886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 36014 ave 36014 max 36014 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 36014 Ave neighs/atom = 310.466 Neighbor list builds = 89 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 : 1796254 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1796254 -344.99039 -344.99039 -63.226096 -323.96546 389.60119 -255.31402 -344.99039 0 1796300 -344.99097 -344.99097 -2.9172682 -3.7985893 -1.7074326 -3.2457829 -344.99097 0 1796400 -344.99099 -344.99099 3.2819595 2.6479876 4.2614303 2.9364606 -344.99099 0 1796500 -344.99099 -344.99099 0.28912726 -0.26927643 -0.49939188 1.6360501 -344.99099 0 1796600 -344.99099 -344.99099 0.0033373387 -0.026149293 0.026647428 0.0095138812 -344.99099 0 1796700 -344.99099 -344.99099 -3.2189983e-06 -7.6612893e-05 7.6512901e-05 -9.5570029e-06 -344.99099 0 1796800 -344.99099 -344.99099 -1.3040695e-08 -6.1174598e-09 3.231695e-09 -3.6236321e-08 -344.99099 0 1796851 -344.99099 -344.99099 -8.4202834e-09 -5.6352804e-08 2.8765519e-08 2.326435e-09 -344.99099 0 Loop time of 13.3946 on 1 procs for 597 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 = -344.990390622 -344.990988611 -344.990988611 Force two-norm initial, final = 0.70262 9.61927e-11 Force max component initial, final = 0.477773 6.91172e-11 Final line search alpha, max atom move = 1 6.91172e-11 Iterations, force evaluations = 597 1194 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.955 | 11.955 | 11.955 | 0.0 | 89.25 Neigh | 0.46925 | 0.46925 | 0.46925 | 0.0 | 3.50 Comm | 0.21757 | 0.21757 | 0.21757 | 0.0 | 1.62 Output | 0.00022697 | 0.00022697 | 0.00022697 | 0.0 | 0.00 Modify | 0.001297 | 0.001297 | 0.001297 | 0.0 | 0.01 Other | | 0.7514 | | | 5.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5886 ave 5886 max 5886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 36054 ave 36054 max 36054 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 36054 Ave neighs/atom = 310.81 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 : 1796851 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1796851 -344.9911 -344.9911 -2.7849938 -422.86549 414.15161 0.35889005 -344.9911 0 1796900 -344.99129 -344.99129 9.3497747 17.865781 4.5403958 5.6431474 -344.99129 0 1797000 -344.99129 -344.99129 5.2167055 4.7377129 9.4970472 1.4153564 -344.99129 0 1797100 -344.99129 -344.99129 -0.17965128 -0.19057363 -0.21579373 -0.13258649 -344.99129 0 1797200 -344.99129 -344.99129 -0.050680957 -0.0051076845 -0.047578911 -0.099356276 -344.99129 0 1797300 -344.99129 -344.99129 0.0001319292 -0.0014176661 0.0021230813 -0.00030962752 -344.99129 0 1797400 -344.99129 -344.99129 -3.51452e-06 -1.7143124e-05 -2.2837047e-05 2.943661e-05 -344.99129 0 1797500 -344.99129 -344.99129 -1.6539025e-09 1.9197049e-08 -1.0278192e-08 -1.3880564e-08 -344.99129 0 1797543 -344.99129 -344.99129 -1.051961e-08 1.3760888e-08 -9.5375854e-09 -3.5782134e-08 -344.99129 0 Loop time of 15.326 on 1 procs for 692 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 = -344.991103115 -344.991292145 -344.991292145 Force two-norm initial, final = 0.726223 4.87822e-11 Force max component initial, final = 0.518531 4.38769e-11 Final line search alpha, max atom move = 1 4.38769e-11 Iterations, force evaluations = 692 1384 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.129 | 14.129 | 14.129 | 0.0 | 92.19 Neigh | 0.077763 | 0.077763 | 0.077763 | 0.0 | 0.51 Comm | 0.31865 | 0.31865 | 0.31865 | 0.0 | 2.08 Output | 0.00029516 | 0.00029516 | 0.00029516 | 0.0 | 0.00 Modify | 0.0017121 | 0.0017121 | 0.0017121 | 0.0 | 0.01 Other | | 0.7988 | | | 5.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5886 ave 5886 max 5886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 36054 ave 36054 max 36054 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 36054 Ave neighs/atom = 310.81 Neighbor list builds = 16 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1797543 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1797543 -345.02692 -345.02692 -57.993424 0.44653524 60.942306 -235.36911 -345.02692 0 1797600 -345.02729 -345.02729 -2.1233123 27.034408 -8.3916477 -25.012697 -345.02729 0 1797700 -345.0273 -345.0273 0.76066933 1.5247927 -2.3212849 3.0785002 -345.0273 0 1797800 -345.02731 -345.02731 0.027432998 -0.23296415 -0.34545189 0.66071504 -345.02731 0 1797900 -345.02731 -345.02731 -0.024942643 -0.023955202 -0.026942225 -0.023930502 -345.02731 0 1798000 -345.02731 -345.02731 -9.8038087e-05 -0.00162676 0.0015524033 -0.00021975757 -345.02731 0 1798054 -345.02731 -345.02731 0.00040707294 0.00092667777 -4.4112172e-06 0.00029895226 -345.02731 0 Loop time of 11.6618 on 1 procs for 511 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 = -345.026919178 -345.027305048 -345.027305048 Force two-norm initial, final = 0.310597 1.21389e-06 Force max component initial, final = 0.288616 1.13624e-06 Final line search alpha, max atom move = 1 1.13624e-06 Iterations, force evaluations = 511 1022 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.256 | 10.256 | 10.256 | 0.0 | 87.95 Neigh | 0.36543 | 0.36543 | 0.36543 | 0.0 | 3.13 Comm | 0.34819 | 0.34819 | 0.34819 | 0.0 | 2.99 Output | 0.00021696 | 0.00021696 | 0.00021696 | 0.0 | 0.00 Modify | 0.0017061 | 0.0017061 | 0.0017061 | 0.0 | 0.01 Other | | 0.6902 | | | 5.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5886 ave 5886 max 5886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 36054 ave 36054 max 36054 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 36054 Ave neighs/atom = 310.81 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 : 1798054 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1798054 -345.00348 -345.00348 30.024971 -496.74403 442.17445 144.64449 -345.00348 0 1798100 -345.00385 -345.00385 -2.817443 1.084073 2.1441157 -11.680518 -345.00385 0 1798200 -345.00386 -345.00386 0.82502716 0.25414395 1.7220539 0.49888367 -345.00386 0 1798300 -345.00386 -345.00386 -0.18947217 -0.19940092 -0.19438822 -0.17462738 -345.00386 0 1798400 -345.00386 -345.00386 -0.0024253365 0.069916503 0.18372038 -0.26091289 -345.00386 0 1798500 -345.00386 -345.00386 0.0048189755 0.0043642375 0.0067826588 0.0033100301 -345.00386 0 1798600 -345.00386 -345.00386 1.2286001e-05 -1.2669991e-05 3.8381504e-05 1.1146492e-05 -345.00386 0 1798700 -345.00386 -345.00386 -5.673657e-08 6.2249282e-08 1.2416424e-07 -3.5662323e-07 -345.00386 0 1798800 -345.00386 -345.00386 2.4698168e-09 8.5472577e-10 1.1183364e-08 -4.628639e-09 -345.00386 0 1798900 -345.00386 -345.00386 4.0400379e-09 1.7567804e-08 1.6377746e-09 -7.0854648e-09 -345.00386 0 1798921 -345.00386 -345.00386 -1.9472044e-09 -3.1519572e-09 -2.4719808e-09 -2.176752e-10 -345.00386 0 Loop time of 19.389 on 1 procs for 867 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 = -345.003480083 -345.003856761 -345.003856761 Force two-norm initial, final = 0.836728 6.61382e-12 Force max component initial, final = 0.609086 3.86632e-12 Final line search alpha, max atom move = 1 3.86632e-12 Iterations, force evaluations = 867 1734 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.686 | 17.686 | 17.686 | 0.0 | 91.22 Neigh | 0.30233 | 0.30233 | 0.30233 | 0.0 | 1.56 Comm | 0.3168 | 0.3168 | 0.3168 | 0.0 | 1.63 Output | 0.00038075 | 0.00038075 | 0.00038075 | 0.0 | 0.00 Modify | 0.038805 | 0.038805 | 0.038805 | 0.0 | 0.20 Other | | 1.044 | | | 5.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5886 ave 5886 max 5886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 36054 ave 36054 max 36054 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 36054 Ave neighs/atom = 310.81 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 : 1798921 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1798921 -344.95622 -344.95622 79.688296 -507.21209 422.62789 323.64908 -344.95622 0 1799000 -344.95707 -344.95707 1.7871784 4.7067593 4.9594535 -4.3046777 -344.95707 0 1799100 -344.95709 -344.95709 0.76656449 1.1042127 -0.38101802 1.5764988 -344.95709 0 1799200 -344.95709 -344.95709 0.25159674 0.10296446 -0.34296077 0.99478653 -344.95709 0 1799300 -344.95709 -344.95709 -0.0084395819 -0.079703418 0.18746852 -0.13308385 -344.95709 0 1799400 -344.95709 -344.95709 0.0076107107 -0.11178799 0.042701964 0.091918157 -344.95709 0 1799500 -344.95709 -344.95709 -0.0037912594 -0.014783842 -0.0011190043 0.0045290684 -344.95709 0 1799600 -344.95709 -344.95709 -0.011062322 -0.042420647 0.00071146832 0.0085222134 -344.95709 0 1799700 -344.95709 -344.95709 6.6111976e-05 0.00016864415 -2.489674e-05 5.4588521e-05 -344.95709 0 1799800 -344.95709 -344.95709 1.7339814e-07 2.3836634e-07 1.2914314e-07 1.5268494e-07 -344.95709 0 1799900 -344.95709 -344.95709 -1.4558941e-08 -1.6253036e-08 -2.0627936e-08 -6.79585e-09 -344.95709 0 1799924 -344.95709 -344.95709 3.2212872e-09 9.1973762e-09 6.2498186e-09 -5.783333e-09 -344.95709 0 Loop time of 22.551 on 1 procs for 1003 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 = -344.956221886 -344.957085777 -344.957085777 Force two-norm initial, final = 0.909122 1.59531e-11 Force max component initial, final = 0.62194 1.12829e-11 Final line search alpha, max atom move = 1 1.12829e-11 Iterations, force evaluations = 1003 2006 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.484 | 20.484 | 20.484 | 0.0 | 90.83 Neigh | 0.52148 | 0.52148 | 0.52148 | 0.0 | 2.31 Comm | 0.29759 | 0.29759 | 0.29759 | 0.0 | 1.32 Output | 0.00045109 | 0.00045109 | 0.00045109 | 0.0 | 0.00 Modify | 0.0024781 | 0.0024781 | 0.0024781 | 0.0 | 0.01 Other | | 1.245 | | | 5.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5887 ave 5887 max 5887 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 36054 ave 36054 max 36054 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 36054 Ave neighs/atom = 310.81 Neighbor list builds = 69 Dangerous builds = 39 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1799924 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1799924 -344.89606 -344.89606 100.13253 -484.05445 389.34079 395.11126 -344.89606 0 1800000 -344.89723 -344.89723 5.676134 1.5090006 10.519919 4.9994821 -344.89723 0 1800100 -344.89726 -344.89726 -0.70889952 0.81686801 -1.2409391 -1.7026275 -344.89726 0 1800200 -344.89726 -344.89726 0.58088801 0.87517752 0.60410737 0.26337912 -344.89726 0 1800300 -344.89726 -344.89726 0.29165984 0.47136362 0.25600803 0.14760788 -344.89726 0 1800400 -344.89726 -344.89726 -0.22381943 -0.12828679 0.12775355 -0.67092506 -344.89726 0 1800500 -344.89726 -344.89726 0.04511618 0.043910879 -0.0062623754 0.097700036 -344.89726 0 1800600 -344.89726 -344.89726 0.0023998447 0.010442144 0.0088780213 -0.012120631 -344.89726 0 1800700 -344.89726 -344.89726 -0.00029466863 -0.0010261633 -0.00028220849 0.00042436589 -344.89726 0 1800800 -344.89726 -344.89726 8.4844041e-10 1.2459945e-08 -1.3337467e-08 3.4228433e-09 -344.89726 0 1800856 -344.89726 -344.89726 -7.7298433e-09 -1.4718989e-09 6.1131067e-09 -2.7830738e-08 -344.89726 0 Loop time of 20.9039 on 1 procs for 932 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 = -344.896057379 -344.897262239 -344.897262239 Force two-norm initial, final = 0.91492 4.30949e-11 Force max component initial, final = 0.593594 3.41258e-11 Final line search alpha, max atom move = 1 3.41258e-11 Iterations, force evaluations = 932 1864 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.922 | 18.922 | 18.922 | 0.0 | 90.52 Neigh | 0.52989 | 0.52989 | 0.52989 | 0.0 | 2.53 Comm | 0.33345 | 0.33345 | 0.33345 | 0.0 | 1.60 Output | 0.00038743 | 0.00038743 | 0.00038743 | 0.0 | 0.00 Modify | 0.0021873 | 0.0021873 | 0.0021873 | 0.0 | 0.01 Other | | 1.116 | | | 5.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5887 ave 5887 max 5887 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35994 ave 35994 max 35994 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35994 Ave neighs/atom = 310.293 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 : 1800856 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1800856 -344.83275 -344.83275 113.16964 -440.16357 342.31593 437.35657 -344.83275 0 1800900 -344.83396 -344.83396 -20.615016 0.29064967 -47.313163 -14.822536 -344.83396 0 1801000 -344.83406 -344.83406 -2.0147403 -5.1430454 12.049508 -12.950684 -344.83406 0 1801100 -344.83407 -344.83407 1.1547177 0.24775667 1.020186 2.1962105 -344.83407 0 1801200 -344.83407 -344.83407 -0.010393656 0.34584304 -0.065753919 -0.31127009 -344.83407 0 1801300 -344.83407 -344.83407 0.047411086 0.0056117357 0.10748001 0.029141513 -344.83407 0 1801400 -344.83407 -344.83407 -0.0033753704 -0.010826952 -0.014153073 0.014853913 -344.83407 0 1801500 -344.83407 -344.83407 0.049769968 0.16423385 0.074952113 -0.089876063 -344.83407 0 1801559 -344.83407 -344.83407 0.0055567302 0.026715145 -0.030910055 0.0208651 -344.83407 0 Loop time of 16.2323 on 1 procs for 703 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 = -344.832753703 -344.834069694 -344.834069694 Force two-norm initial, final = 0.88323 5.85063e-05 Force max component initial, final = 0.539825 3.79046e-05 Final line search alpha, max atom move = 1 3.79046e-05 Iterations, force evaluations = 703 1406 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.489 | 14.489 | 14.489 | 0.0 | 89.26 Neigh | 0.73132 | 0.73132 | 0.73132 | 0.0 | 4.51 Comm | 0.21507 | 0.21507 | 0.21507 | 0.0 | 1.32 Output | 0.00030613 | 0.00030613 | 0.00030613 | 0.0 | 0.00 Modify | 0.0016816 | 0.0016816 | 0.0016816 | 0.0 | 0.01 Other | | 0.7951 | | | 4.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5888 ave 5888 max 5888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35930 ave 35930 max 35930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35930 Ave neighs/atom = 309.741 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 : 1801559 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1801559 -344.77457 -344.77457 88.490956 -384.21068 266.43966 383.24389 -344.77457 0 1801600 -344.77563 -344.77563 -9.2485746 -36.968799 21.623767 -12.400692 -344.77563 0 1801700 -344.77567 -344.77567 0.32946458 0.17772399 0.25904901 0.55162075 -344.77567 0 1801800 -344.77567 -344.77567 0.090799412 1.8589084 -0.19143127 -1.3950789 -344.77567 0 1801900 -344.77567 -344.77567 0.20520413 -0.40740096 -0.27267279 1.2956861 -344.77567 0 1802000 -344.77567 -344.77567 0.027926834 0.10395431 -0.035013038 0.01483923 -344.77567 0 1802100 -344.77567 -344.77567 -0.013551893 0.01524018 -0.0026246247 -0.053271234 -344.77567 0 1802199 -344.77567 -344.77567 0.0047835156 -0.015534998 0.00074044159 0.029145103 -344.77567 0 Loop time of 14.4747 on 1 procs for 640 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 = -344.774567051 -344.775673829 -344.775673829 Force two-norm initial, final = 0.755304 4.24987e-05 Force max component initial, final = 0.471253 3.57427e-05 Final line search alpha, max atom move = 1 3.57427e-05 Iterations, force evaluations = 640 1280 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.079 | 13.079 | 13.079 | 0.0 | 90.36 Neigh | 0.41477 | 0.41477 | 0.41477 | 0.0 | 2.87 Comm | 0.26005 | 0.26005 | 0.26005 | 0.0 | 1.80 Output | 0.00027609 | 0.00027609 | 0.00027609 | 0.0 | 0.00 Modify | 0.042455 | 0.042455 | 0.042455 | 0.0 | 0.29 Other | | 0.6779 | | | 4.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5889 ave 5889 max 5889 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35902 ave 35902 max 35902 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35902 Ave neighs/atom = 309.5 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 : 1802199 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1802199 -344.72754 -344.72754 70.06886 -296.13358 197.16715 309.17301 -344.72754 0 1802200 -344.72763 -344.72763 -74.756457 -74.818655 -23.333342 -126.11738 -344.72763 0 1802300 -344.72821 -344.72821 2.0573862 9.9782532 -5.6253264 1.8192318 -344.72821 0 1802400 -344.72822 -344.72822 0.46697981 0.35854969 0.25359105 0.78879869 -344.72822 0 1802500 -344.72822 -344.72822 0.29963246 0.20229909 0.3137889 0.3828094 -344.72822 0 1802600 -344.72822 -344.72822 -0.014926089 -0.03621943 0.0025750646 -0.011133901 -344.72822 0 1802700 -344.72822 -344.72822 0.014316046 0.013739972 0.031876513 -0.0026683485 -344.72822 0 1802800 -344.72822 -344.72822 -0.0079549245 0.014617073 -0.020618587 -0.017863259 -344.72822 0 1802900 -344.72822 -344.72822 0.0057325008 0.014391864 0.00024789533 0.0025577432 -344.72822 0 1803000 -344.72822 -344.72822 -2.6152978e-07 1.2022078e-05 -1.9253408e-05 6.4467406e-06 -344.72822 0 1803099 -344.72822 -344.72822 -5.7614081e-08 -4.1696928e-08 -1.0486886e-07 -2.6276454e-08 -344.72822 0 Loop time of 20.3629 on 1 procs for 900 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 = -344.727538576 -344.728218109 -344.728218109 Force two-norm initial, final = 0.589764 1.44516e-10 Force max component initial, final = 0.379232 1.28627e-10 Final line search alpha, max atom move = 1 1.28627e-10 Iterations, force evaluations = 900 1800 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.088 | 18.088 | 18.088 | 0.0 | 88.83 Neigh | 0.49018 | 0.49018 | 0.49018 | 0.0 | 2.41 Comm | 0.46235 | 0.46235 | 0.46235 | 0.0 | 2.27 Output | 0.00039387 | 0.00039387 | 0.00039387 | 0.0 | 0.00 Modify | 0.039482 | 0.039482 | 0.039482 | 0.0 | 0.19 Other | | 1.283 | | | 6.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5889 ave 5889 max 5889 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35866 ave 35866 max 35866 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35866 Ave neighs/atom = 309.19 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 : 1803099 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1803099 -344.69569 -344.69569 54.945739 -186.155 131.41729 219.57492 -344.69569 0 1803100 -344.69573 -344.69573 -55.786492 -60.305171 -20.643543 -86.410761 -344.69573 0 1803200 -344.69602 -344.69602 0.58370295 1.7272571 -0.49396815 0.51781993 -344.69602 0 1803300 -344.69602 -344.69602 -0.23910382 -0.19344925 -0.41525876 -0.10860346 -344.69602 0 1803400 -344.69602 -344.69602 0.97883195 0.53349213 1.0383079 1.3646958 -344.69602 0 1803500 -344.69602 -344.69602 -0.0011308772 0.009998351 -0.013495691 0.0001047088 -344.69602 0 1803600 -344.69602 -344.69602 -5.5840352e-06 -5.9359032e-06 -5.888898e-06 -4.9273044e-06 -344.69602 0 1803700 -344.69602 -344.69602 -4.7231465e-09 -2.0612424e-07 -8.6403124e-08 2.7835792e-07 -344.69602 0 1803720 -344.69602 -344.69602 2.468273e-08 2.1153396e-08 4.0351624e-08 1.2543172e-08 -344.69602 0 Loop time of 14.0769 on 1 procs for 621 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 = -344.695694192 -344.696019946 -344.696019946 Force two-norm initial, final = 0.396363 7.1794e-11 Force max component initial, final = 0.26935 4.94983e-11 Final line search alpha, max atom move = 1 4.94983e-11 Iterations, force evaluations = 621 1242 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.655 | 12.655 | 12.655 | 0.0 | 89.90 Neigh | 0.43755 | 0.43755 | 0.43755 | 0.0 | 3.11 Comm | 0.33852 | 0.33852 | 0.33852 | 0.0 | 2.40 Output | 0.00029993 | 0.00029993 | 0.00029993 | 0.0 | 0.00 Modify | 0.0015631 | 0.0015631 | 0.0015631 | 0.0 | 0.01 Other | | 0.6437 | | | 4.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5889 ave 5889 max 5889 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35862 ave 35862 max 35862 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35862 Ave neighs/atom = 309.155 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 : 1803720 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1803720 -344.68159 -344.68159 26.82645 -81.863243 69.675879 92.666713 -344.68159 0 1803800 -344.68166 -344.68166 -1.7950366 -2.3949973 -0.71250952 -2.2776029 -344.68166 0 1803900 -344.68166 -344.68166 1.1277603 0.68330861 2.2885649 0.41140736 -344.68166 0 1804000 -344.68166 -344.68166 0.48757352 0.58231775 0.56578196 0.31462086 -344.68166 0 1804100 -344.68166 -344.68166 7.1810238e-05 0.0079670751 -0.018177969 0.010426325 -344.68166 0 1804190 -344.68166 -344.68166 0.0034077927 0.0059197206 -0.0070377682 0.011341426 -344.68166 0 Loop time of 10.4252 on 1 procs for 470 steps with 116 atoms 96.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -344.681592401 -344.681664047 -344.681664047 Force two-norm initial, final = 0.178149 2.85807e-05 Force max component initial, final = 0.11368 1.39131e-05 Final line search alpha, max atom move = 1 1.39131e-05 Iterations, force evaluations = 470 940 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.4127 | 9.4127 | 9.4127 | 0.0 | 90.29 Neigh | 0.23082 | 0.23082 | 0.23082 | 0.0 | 2.21 Comm | 0.19144 | 0.19144 | 0.19144 | 0.0 | 1.84 Output | 0.00016689 | 0.00016689 | 0.00016689 | 0.0 | 0.00 Modify | 0.0010552 | 0.0010552 | 0.0010552 | 0.0 | 0.01 Other | | 0.589 | | | 5.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5889 ave 5889 max 5889 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35842 ave 35842 max 35842 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35842 Ave neighs/atom = 308.983 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 : 1804190 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1804190 -344.68638 -344.68638 0.85928862 29.343528 -3.2312309 -23.534431 -344.68638 0 1804200 -344.68639 -344.68639 6.451525 -2.2462477 1.4034997 20.197323 -344.68639 0 1804300 -344.6864 -344.6864 -1.4315752 -1.1157929 -3.1874821 0.0085494949 -344.6864 0 1804400 -344.6864 -344.6864 0.24210481 0.61037343 0.72146168 -0.60552068 -344.6864 0 1804500 -344.6864 -344.6864 -0.23293332 -0.25248651 -0.24110131 -0.20521214 -344.6864 0 1804600 -344.6864 -344.6864 0.0057342474 0.0013180193 0.029023146 -0.013138423 -344.6864 0 1804700 -344.6864 -344.6864 5.7546466e-06 -2.19617e-05 -2.5975844e-05 6.5201484e-05 -344.6864 0 1804757 -344.6864 -344.6864 -1.5202587e-05 -2.5582593e-05 -1.5897686e-05 -4.1274817e-06 -344.6864 0 Loop time of 12.4448 on 1 procs for 567 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 = -344.68638035 -344.68639577 -344.68639577 Force two-norm initial, final = 0.0494077 3.7583e-08 Force max component initial, final = 0.0359985 3.13842e-08 Final line search alpha, max atom move = 1 3.13842e-08 Iterations, force evaluations = 567 1134 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.481 | 11.481 | 11.481 | 0.0 | 92.25 Neigh | 0.050412 | 0.050412 | 0.050412 | 0.0 | 0.41 Comm | 0.2008 | 0.2008 | 0.2008 | 0.0 | 1.61 Output | 0.00023127 | 0.00023127 | 0.00023127 | 0.0 | 0.00 Modify | 0.0012238 | 0.0012238 | 0.0012238 | 0.0 | 0.01 Other | | 0.7116 | | | 5.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5889 ave 5889 max 5889 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35858 ave 35858 max 35858 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35858 Ave neighs/atom = 309.121 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 : 1804757 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1804757 -344.70959 -344.70959 -45.303295 126.64856 -93.079747 -169.4787 -344.70959 0 1804800 -344.70976 -344.70976 0.0053213978 11.253482 -6.5685125 -4.6690054 -344.70976 0 1804900 -344.70977 -344.70977 0.49896301 0.28449721 0.64101621 0.57137561 -344.70977 0 1805000 -344.70977 -344.70977 -0.29782113 -0.19542695 -0.61326336 -0.084773075 -344.70977 0 1805100 -344.70977 -344.70977 0.14249543 0.089952208 0.011287032 0.32624705 -344.70977 0 1805200 -344.70977 -344.70977 0.0020749097 0.045281253 0.041691672 -0.080748195 -344.70977 0 1805300 -344.70977 -344.70977 0.031861418 0.059148761 0.067837025 -0.031401533 -344.70977 0 1805400 -344.70977 -344.70977 0.04175436 0.037362341 0.04882359 0.039077148 -344.70977 0 1805500 -344.70977 -344.70977 0.05329048 0.052017059 0.055864837 0.051989545 -344.70977 0 1805600 -344.70977 -344.70977 5.8354779e-08 -2.1946893e-07 -5.9851254e-07 9.9304581e-07 -344.70977 0 1805700 -344.70977 -344.70977 -1.6503368e-07 5.8137087e-08 -2.823688e-07 -2.7086933e-07 -344.70977 0 1805780 -344.70977 -344.70977 -1.6299824e-08 -4.3266268e-09 -4.5689823e-08 1.1169772e-09 -344.70977 0 Loop time of 22.7143 on 1 procs for 1023 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 = -344.709594845 -344.709772311 -344.709772311 Force two-norm initial, final = 0.289346 5.70769e-11 Force max component initial, final = 0.207916 5.60521e-11 Final line search alpha, max atom move = 1 5.60521e-11 Iterations, force evaluations = 1023 2046 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.791 | 20.791 | 20.791 | 0.0 | 91.53 Neigh | 0.33852 | 0.33852 | 0.33852 | 0.0 | 1.49 Comm | 0.39703 | 0.39703 | 0.39703 | 0.0 | 1.75 Output | 0.00037718 | 0.00037718 | 0.00037718 | 0.0 | 0.00 Modify | 0.022895 | 0.022895 | 0.022895 | 0.0 | 0.10 Other | | 1.164 | | | 5.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5889 ave 5889 max 5889 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35866 ave 35866 max 35866 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35866 Ave neighs/atom = 309.19 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 : 1805780 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1805780 -344.7496 -344.7496 -71.15848 231.67355 -164.07622 -281.07277 -344.7496 0 1805800 -344.75003 -344.75003 -60.685583 -12.830928 7.7401753 -176.966 -344.75003 0 1805900 -344.7501 -344.7501 1.3858215 4.8175891 -2.0082226 1.3480979 -344.7501 0 1806000 -344.75011 -344.75011 -0.019357275 -0.029794234 -0.0201665 -0.0081110924 -344.75011 0 1806100 -344.75011 -344.75011 0.01510963 0.030855605 0.042473036 -0.027999752 -344.75011 0 1806200 -344.75011 -344.75011 0.00012654908 -0.00047671989 -0.00024120317 0.0010975703 -344.75011 0 1806229 -344.75011 -344.75011 -0.00021185499 0.0001682724 4.8477642e-05 -0.00085231502 -344.75011 0 Loop time of 10.1048 on 1 procs for 449 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 = -344.749597167 -344.75010542 -344.75010542 Force two-norm initial, final = 0.499569 1.36925e-06 Force max component initial, final = 0.344802 1.04562e-06 Final line search alpha, max atom move = 1 1.04562e-06 Iterations, force evaluations = 449 898 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.9247 | 8.9247 | 8.9247 | 0.0 | 88.32 Neigh | 0.40224 | 0.40224 | 0.40224 | 0.0 | 3.98 Comm | 0.2499 | 0.2499 | 0.2499 | 0.0 | 2.47 Output | 0.00021172 | 0.00021172 | 0.00021172 | 0.0 | 0.00 Modify | 0.00097513 | 0.00097513 | 0.00097513 | 0.0 | 0.01 Other | | 0.5268 | | | 5.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5880 ave 5880 max 5880 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35870 ave 35870 max 35870 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35870 Ave neighs/atom = 309.224 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 : 1806229 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1806229 -344.80311 -344.80311 -86.661407 335.13783 -231.07676 -364.04529 -344.80311 0 1806300 -344.80397 -344.80397 -15.205597 -26.09121 -30.54448 11.018898 -344.80397 0 1806400 -344.804 -344.804 -3.7621719 -2.9644899 -5.3894828 -2.932543 -344.804 0 1806500 -344.804 -344.804 -0.24907025 0.23320421 -0.65000814 -0.33040681 -344.804 0 1806600 -344.804 -344.804 0.0081725869 -0.029541421 0.052399109 0.0016600718 -344.804 0 1806700 -344.804 -344.804 0.11020812 0.12307576 0.02684323 0.18070536 -344.804 0 1806800 -344.804 -344.804 -0.0042436163 -0.010527738 0.00017430696 -0.0023774184 -344.804 0 1806900 -344.804 -344.804 -0.0014961465 -0.0048117885 -0.0012323139 0.0015556628 -344.804 0 1807000 -344.804 -344.804 -3.5093523e-06 -1.2466763e-05 -5.3472117e-06 7.2859176e-06 -344.804 0 1807100 -344.804 -344.804 3.7343913e-09 1.4077956e-08 -6.8729781e-09 3.9981962e-09 -344.804 0 1807152 -344.804 -344.804 5.124023e-09 7.5850141e-09 1.0259034e-08 -2.471979e-09 -344.804 0 Loop time of 20.5853 on 1 procs for 923 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 = -344.803109133 -344.80399571 -344.80399571 Force two-norm initial, final = 0.681966 1.67152e-11 Force max component initial, final = 0.446554 1.25847e-11 Final line search alpha, max atom move = 1 1.25847e-11 Iterations, force evaluations = 923 1846 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.831 | 18.831 | 18.831 | 0.0 | 91.48 Neigh | 0.52038 | 0.52038 | 0.52038 | 0.0 | 2.53 Comm | 0.39404 | 0.39404 | 0.39404 | 0.0 | 1.91 Output | 0.00033522 | 0.00033522 | 0.00033522 | 0.0 | 0.00 Modify | 0.0019655 | 0.0019655 | 0.0019655 | 0.0 | 0.01 Other | | 0.8373 | | | 4.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5879 ave 5879 max 5879 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35866 ave 35866 max 35866 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35866 Ave neighs/atom = 309.19 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 : 1807152 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1807152 -344.86536 -344.86536 -87.745265 421.316 -287.38718 -397.16462 -344.86536 0 1807200 -344.86651 -344.86651 -12.307675 -22.5851 -25.464862 11.126937 -344.86651 0 1807300 -344.86655 -344.86655 1.3598057 -0.68742991 -0.6244499 5.3912968 -344.86655 0 1807400 -344.86655 -344.86655 -0.40811844 -1.2883049 0.26651089 -0.20256136 -344.86655 0 1807500 -344.86655 -344.86655 -0.0026464969 -0.0076640688 0.02901729 -0.029292712 -344.86655 0 1807595 -344.86655 -344.86655 -0.0013167788 0.017677173 -0.020624403 -0.0010031064 -344.86655 0 Loop time of 10.1754 on 1 procs for 443 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 = -344.865355048 -344.866547441 -344.866547441 Force two-norm initial, final = 0.806173 3.96074e-05 Force max component initial, final = 0.516758 2.5301e-05 Final line search alpha, max atom move = 1 2.5301e-05 Iterations, force evaluations = 443 886 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.9883 | 8.9883 | 8.9883 | 0.0 | 88.33 Neigh | 0.40229 | 0.40229 | 0.40229 | 0.0 | 3.95 Comm | 0.23324 | 0.23324 | 0.23324 | 0.0 | 2.29 Output | 0.00018597 | 0.00018597 | 0.00018597 | 0.0 | 0.00 Modify | 0.0010366 | 0.0010366 | 0.0010366 | 0.0 | 0.01 Other | | 0.5504 | | | 5.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5878 ave 5878 max 5878 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35870 ave 35870 max 35870 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35870 Ave neighs/atom = 309.224 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 : 1807595 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1807595 -344.92922 -344.92922 -100.29308 460.72322 -353.02018 -408.58228 -344.92922 0 1807600 -344.93 -344.93 -158.58149 -71.729202 -456.40852 52.393241 -344.93 0 1807700 -344.93048 -344.93048 -0.89527177 -3.3841747 -1.3543899 2.0527492 -344.93048 0 1807800 -344.93048 -344.93048 0.005094936 -0.092606428 0.27294437 -0.16505313 -344.93048 0 1807900 -344.93048 -344.93048 0.25132151 0.04767441 0.20042449 0.50586563 -344.93048 0 1808000 -344.93048 -344.93048 0.0078383318 0.07423258 0.014699646 -0.06541723 -344.93048 0 1808100 -344.93048 -344.93048 0.071775987 0.15888831 0.1188236 -0.062383958 -344.93048 0 1808200 -344.93048 -344.93048 0.091209878 0.084598985 0.093905396 0.095125252 -344.93048 0 1808300 -344.93048 -344.93048 -0.00053626411 0.0015119249 -0.0019558254 -0.0011648918 -344.93048 0 1808400 -344.93048 -344.93048 -2.8458018e-05 0.00013451136 0.0001941834 -0.00041406882 -344.93048 0 1808419 -344.93048 -344.93048 7.7055682e-06 0.00043812412 0.00040995787 -0.00082496528 -344.93048 0 Loop time of 18.4981 on 1 procs for 824 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 = -344.929218699 -344.930484461 -344.930484461 Force two-norm initial, final = 0.883343 1.33913e-06 Force max component initial, final = 0.565072 1.01191e-06 Final line search alpha, max atom move = 1 1.01191e-06 Iterations, force evaluations = 824 1648 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.627 | 16.627 | 16.627 | 0.0 | 89.88 Neigh | 0.50558 | 0.50558 | 0.50558 | 0.0 | 2.73 Comm | 0.42113 | 0.42113 | 0.42113 | 0.0 | 2.28 Output | 0.00039124 | 0.00039124 | 0.00039124 | 0.0 | 0.00 Modify | 0.0022066 | 0.0022066 | 0.0022066 | 0.0 | 0.01 Other | | 0.942 | | | 5.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5878 ave 5878 max 5878 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35874 ave 35874 max 35874 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35874 Ave neighs/atom = 309.259 Neighbor list builds = 67 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 : 1808419 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1808419 -344.98544 -344.98544 -91.038156 485.12156 -395.38512 -362.85091 -344.98544 0 1808500 -344.98648 -344.98648 -8.7393595 -34.307238 7.2684698 0.82068997 -344.98648 0 1808600 -344.9865 -344.9865 0.39533772 1.2530524 1.0165779 -1.0836172 -344.9865 0 1808700 -344.9865 -344.9865 1.2410249 0.56207177 0.51733184 2.643671 -344.9865 0 1808800 -344.9865 -344.9865 -0.75571786 -0.22947721 -0.33923052 -1.6984458 -344.9865 0 1808900 -344.9865 -344.9865 0.0027594694 -0.020308588 -0.012233286 0.040820282 -344.9865 0 1809000 -344.9865 -344.9865 -0.017597337 0.0011242556 -0.028041649 -0.025874619 -344.9865 0 1809100 -344.9865 -344.9865 0.00095663593 0.00089872115 0.0012655701 0.00070561658 -344.9865 0 1809200 -344.9865 -344.9865 1.0471473e-07 8.1068884e-07 3.8627346e-07 -8.8281812e-07 -344.9865 0 1809300 -344.9865 -344.9865 -1.6754025e-08 3.1469904e-08 -5.8233283e-09 -7.5908652e-08 -344.9865 0 1809390 -344.9865 -344.9865 1.3863479e-09 -5.5509867e-10 3.3426532e-09 1.3714893e-09 -344.9865 0 Loop time of 21.872 on 1 procs for 971 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 = -344.98544208 -344.986497585 -344.986497585 Force two-norm initial, final = 0.896938 5.73653e-12 Force max component initial, final = 0.594937 4.10006e-12 Final line search alpha, max atom move = 1 4.10006e-12 Iterations, force evaluations = 971 1942 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.616 | 19.616 | 19.616 | 0.0 | 89.68 Neigh | 0.71865 | 0.71865 | 0.71865 | 0.0 | 3.29 Comm | 0.30063 | 0.30063 | 0.30063 | 0.0 | 1.37 Output | 0.00041413 | 0.00041413 | 0.00041413 | 0.0 | 0.00 Modify | 0.0021982 | 0.0021982 | 0.0021982 | 0.0 | 0.01 Other | | 1.234 | | | 5.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5878 ave 5878 max 5878 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35878 ave 35878 max 35878 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35878 Ave neighs/atom = 309.293 Neighbor list builds = 89 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 : 1809390 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1809390 -345.02348 -345.02348 -60.615937 488.49314 -426.04738 -244.29356 -345.02348 0 1809400 -345.02399 -345.02399 10.551538 88.985255 -41.86561 -15.465031 -345.02399 0 1809500 -345.02409 -345.02409 5.8166762 15.433859 -2.3573261 4.3734955 -345.02409 0 1809600 -345.02409 -345.02409 0.098583029 -0.25313269 0.15584024 0.39304154 -345.02409 0 1809700 -345.02409 -345.02409 0.18246641 0.15322459 0.11803458 0.27614006 -345.02409 0 1809764 -345.02409 -345.02409 0.043352775 0.020029126 0.071892665 0.038136533 -345.02409 0 Loop time of 8.45334 on 1 procs for 374 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 = -345.023483524 -345.024090043 -345.024090043 Force two-norm initial, final = 0.854223 0.000104784 Force max component initial, final = 0.599017 8.81804e-05 Final line search alpha, max atom move = 1 8.81804e-05 Iterations, force evaluations = 374 748 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.6836 | 7.6836 | 7.6836 | 0.0 | 90.89 Neigh | 0.25099 | 0.25099 | 0.25099 | 0.0 | 2.97 Comm | 0.14516 | 0.14516 | 0.14516 | 0.0 | 1.72 Output | 0.00016975 | 0.00016975 | 0.00016975 | 0.0 | 0.00 Modify | 0.021266 | 0.021266 | 0.021266 | 0.0 | 0.25 Other | | 0.3522 | | | 4.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5878 ave 5878 max 5878 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35878 ave 35878 max 35878 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35878 Ave neighs/atom = 309.293 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 : 1809764 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1809764 -345.03274 -345.03274 -9.4405882 467.74742 -438.80185 -57.267334 -345.03274 0 1809800 -345.03297 -345.03297 -0.79629839 5.1551716 1.3279005 -8.8719672 -345.03297 0 1809900 -345.03297 -345.03297 -0.59289122 -0.99487756 -2.8900664 2.1062703 -345.03297 0 1810000 -345.03297 -345.03297 1.3642469 3.6010192 0.98533069 -0.49360928 -345.03297 0 1810100 -345.03297 -345.03297 -0.31886264 -0.49742636 -0.18431833 -0.27484323 -345.03297 0 1810200 -345.03297 -345.03297 0.075046545 0.099268381 0.06664841 0.059222843 -345.03297 0 1810277 -345.03297 -345.03297 0.016697083 0.014265354 0.017873694 0.017952202 -345.03297 0 Loop time of 11.3791 on 1 procs for 513 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 = -345.03273811 -345.032974944 -345.032974944 Force two-norm initial, final = 0.790154 3.89246e-05 Force max component initial, final = 0.573542 2.20131e-05 Final line search alpha, max atom move = 1 2.20131e-05 Iterations, force evaluations = 513 1026 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.24 | 10.24 | 10.24 | 0.0 | 89.99 Neigh | 0.15078 | 0.15078 | 0.15078 | 0.0 | 1.33 Comm | 0.23389 | 0.23389 | 0.23389 | 0.0 | 2.06 Output | 0.00021505 | 0.00021505 | 0.00021505 | 0.0 | 0.00 Modify | 0.0011425 | 0.0011425 | 0.0011425 | 0.0 | 0.01 Other | | 0.7532 | | | 6.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5869 ave 5869 max 5869 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35878 ave 35878 max 35878 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35878 Ave neighs/atom = 309.293 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 : 1810277 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1810277 -345.00431 -345.00431 47.227404 386.38857 -431.52904 186.82269 -345.00431 0 1810300 -345.00469 -345.00469 -5.7116281 -14.622107 -11.249426 8.7366486 -345.00469 0 1810400 -345.00472 -345.00472 1.1163865 -3.5851797 5.9337076 1.0006316 -345.00472 0 1810500 -345.00473 -345.00473 -0.43906381 -0.55879644 -0.86781594 0.10942097 -345.00473 0 1810600 -345.00473 -345.00473 0.12825216 0.27117516 0.24434259 -0.13076127 -345.00473 0 1810700 -345.00473 -345.00473 0.19801898 0.2907808 -0.018591662 0.32186782 -345.00473 0 1810800 -345.00473 -345.00473 -0.01112407 -0.021414243 -0.03592871 0.023970744 -345.00473 0 1810900 -345.00473 -345.00473 0.003442238 0.0034494318 0.0072521258 -0.00037484351 -345.00473 0 1811000 -345.00473 -345.00473 -0.00034136458 -0.00024617451 -0.00042940231 -0.00034851692 -345.00473 0 1811011 -345.00473 -345.00473 2.6211076e-07 8.6822195e-05 -9.4771239e-05 8.7353761e-06 -345.00473 0 Loop time of 16.4494 on 1 procs for 734 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 = -345.004312172 -345.004727381 -345.004727381 Force two-norm initial, final = 0.749912 1.66198e-07 Force max component initial, final = 0.529127 1.16247e-07 Final line search alpha, max atom move = 1 1.16247e-07 Iterations, force evaluations = 734 1468 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.987 | 14.987 | 14.987 | 0.0 | 91.11 Neigh | 0.42721 | 0.42721 | 0.42721 | 0.0 | 2.60 Comm | 0.31441 | 0.31441 | 0.31441 | 0.0 | 1.91 Output | 0.00032115 | 0.00032115 | 0.00032115 | 0.0 | 0.00 Modify | 0.022014 | 0.022014 | 0.022014 | 0.0 | 0.13 Other | | 0.6983 | | | 4.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5878 ave 5878 max 5878 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35878 ave 35878 max 35878 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35878 Ave neighs/atom = 309.293 Neighbor list builds = 66 Dangerous builds = 35 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1811011 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1811011 -344.93331 -344.93331 114.84133 284.16051 -409.15652 469.52 -344.93331 0 1811100 -344.93486 -344.93486 -3.9405767 -18.885708 9.1534431 -2.0894649 -344.93486 0 1811200 -344.93488 -344.93488 0.21034241 1.5413246 0.96177308 -1.8720705 -344.93488 0 1811300 -344.93488 -344.93488 0.64264445 1.3515673 1.3877101 -0.81134409 -344.93488 0 1811400 -344.93488 -344.93488 0.21304675 0.22440505 0.23622218 0.17851301 -344.93488 0 1811500 -344.93488 -344.93488 0.022429058 0.15338583 0.014493145 -0.1005918 -344.93488 0 1811600 -344.93488 -344.93488 -0.14225673 -0.17134531 -0.029557934 -0.22586695 -344.93488 0 1811700 -344.93488 -344.93488 0.019854138 0.025560408 0.038702226 -0.0047002202 -344.93488 0 1811729 -344.93488 -344.93488 0.00068689751 -0.0019376785 -0.010234403 0.014232774 -344.93488 0 Loop time of 16.1726 on 1 procs for 718 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 = -344.933309528 -344.934877299 -344.934877299 Force two-norm initial, final = 0.857257 3.77217e-05 Force max component initial, final = 0.575736 1.74506e-05 Final line search alpha, max atom move = 1 1.74506e-05 Iterations, force evaluations = 718 1436 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.514 | 14.514 | 14.514 | 0.0 | 89.75 Neigh | 0.48717 | 0.48717 | 0.48717 | 0.0 | 3.01 Comm | 0.24219 | 0.24219 | 0.24219 | 0.0 | 1.50 Output | 0.00027895 | 0.00027895 | 0.00027895 | 0.0 | 0.00 Modify | 0.02197 | 0.02197 | 0.02197 | 0.0 | 0.14 Other | | 0.9067 | | | 5.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5879 ave 5879 max 5879 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35870 ave 35870 max 35870 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35870 Ave neighs/atom = 309.224 Neighbor list builds = 72 Dangerous builds = 41 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1811729 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1811729 -344.82095 -344.82095 171.44774 139.9167 -372.66298 747.08951 -344.82095 0 1811800 -344.82454 -344.82454 23.423178 -7.051518 46.050294 31.270758 -344.82454 0 1811900 -344.82461 -344.82461 2.8218194 0.13746145 4.2676691 4.0603277 -344.82461 0 1812000 -344.82462 -344.82462 -2.4946161 -2.884234 -1.5546516 -3.0449627 -344.82462 0 1812100 -344.82462 -344.82462 0.23836729 0.52576143 0.32473954 -0.1353991 -344.82462 0 1812200 -344.82462 -344.82462 -0.13509128 0.23001854 -0.33872842 -0.29656395 -344.82462 0 1812258 -344.82462 -344.82462 0.00099006187 0.01023483 0.0028760564 -0.0101407 -344.82462 0 Loop time of 12.0749 on 1 procs for 529 steps with 116 atoms 97.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -344.820945435 -344.824617595 -344.824617595 Force two-norm initial, final = 1.07423 1.93491e-05 Force max component initial, final = 0.9162 1.25531e-05 Final line search alpha, max atom move = 1 1.25531e-05 Iterations, force evaluations = 529 1058 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.397 | 10.397 | 10.397 | 0.0 | 86.10 Neigh | 0.68818 | 0.68818 | 0.68818 | 0.0 | 5.70 Comm | 0.23656 | 0.23656 | 0.23656 | 0.0 | 1.96 Output | 0.00018692 | 0.00018692 | 0.00018692 | 0.0 | 0.00 Modify | 0.0014288 | 0.0014288 | 0.0014288 | 0.0 | 0.01 Other | | 0.7518 | | | 6.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5880 ave 5880 max 5880 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35882 ave 35882 max 35882 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35882 Ave neighs/atom = 309.328 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 : 1812258 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1812258 -344.67401 -344.67401 238.52529 12.991878 -317.44057 1020.0246 -344.67401 0 1812300 -344.68001 -344.68001 13.531603 7.671448 19.008175 13.915185 -344.68001 0 1812400 -344.68036 -344.68036 -11.196429 -0.31962915 -29.924729 -3.3449281 -344.68036 0 1812500 -344.68037 -344.68037 -2.3573421 -2.4732059 -1.5667161 -3.0321042 -344.68037 0 1812600 -344.68037 -344.68037 -1.9962149 -2.3056168 -1.8522289 -1.8307991 -344.68037 0 1812700 -344.68037 -344.68037 -0.0074335004 -0.097193129 0.04587842 0.029014208 -344.68037 0 1812800 -344.68037 -344.68037 0.27340294 0.23732723 0.37310485 0.20977674 -344.68037 0 1812900 -344.68037 -344.68037 -0.1196219 -0.12595097 -0.097780055 -0.13513467 -344.68037 0 1813000 -344.68037 -344.68037 0.012832498 0.0025986808 -0.0024096265 0.03830844 -344.68037 0 1813100 -344.68037 -344.68037 0.016881182 0.0037302724 0.025087109 0.021826164 -344.68037 0 1813200 -344.68037 -344.68037 0.026502613 0.0026369011 0.03228092 0.044590017 -344.68037 0 1813300 -344.68037 -344.68037 0.011489704 -0.00020927122 -0.00082851848 0.035506902 -344.68037 0 1813400 -344.68037 -344.68037 9.0212119e-06 0.00017331503 -0.00018583675 3.9585352e-05 -344.68037 0 1813500 -344.68037 -344.68037 2.5967649e-07 2.7121382e-07 2.154809e-07 2.9233473e-07 -344.68037 0 1813533 -344.68037 -344.68037 8.5893135e-09 9.8725184e-09 9.3234097e-09 6.5720124e-09 -344.68037 0 Loop time of 28.6323 on 1 procs for 1275 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 = -344.674006372 -344.680366379 -344.680366379 Force two-norm initial, final = 1.36115 2.6934e-11 Force max component initial, final = 1.25113 1.21131e-11 Final line search alpha, max atom move = 1 1.21131e-11 Iterations, force evaluations = 1275 2550 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.72 | 25.72 | 25.72 | 0.0 | 89.83 Neigh | 0.83659 | 0.83659 | 0.83659 | 0.0 | 2.92 Comm | 0.59264 | 0.59264 | 0.59264 | 0.0 | 2.07 Output | 0.00049877 | 0.00049877 | 0.00049877 | 0.0 | 0.00 Modify | 0.0032787 | 0.0032787 | 0.0032787 | 0.0 | 0.01 Other | | 1.479 | | | 5.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5881 ave 5881 max 5881 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35866 ave 35866 max 35866 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35866 Ave neighs/atom = 309.19 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 : 1813533 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1813533 -344.50322 -344.50322 292.22907 -96.154083 -256.71207 1229.5534 -344.50322 0 1813600 -344.51192 -344.51192 3.7358013 3.8404592 -2.9254568 10.292402 -344.51192 0 1813700 -344.51209 -344.51209 -0.39679309 -4.2624363 -1.1417487 4.2138057 -344.51209 0 1813800 -344.51209 -344.51209 -0.77649344 2.2671237 0.41192269 -5.0085267 -344.51209 0 1813900 -344.51209 -344.51209 0.40223331 0.43722232 0.7636072 0.0058704029 -344.51209 0 1814000 -344.51209 -344.51209 -0.14456041 -0.040483794 -1.1394363 0.74623885 -344.51209 0 1814100 -344.51209 -344.51209 -0.00036253845 0.0074745167 0.010755049 -0.019317181 -344.51209 0 1814160 -344.51209 -344.51209 0.00043408709 0.0012445127 0.0050536518 -0.0049959032 -344.51209 0 Loop time of 14.4025 on 1 procs for 627 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 = -344.503219112 -344.512094033 -344.512094033 Force two-norm initial, final = 1.60626 1.26528e-05 Force max component initial, final = 1.5085 6.20263e-06 Final line search alpha, max atom move = 1 6.20263e-06 Iterations, force evaluations = 627 1254 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.897 | 12.897 | 12.897 | 0.0 | 89.55 Neigh | 0.67224 | 0.67224 | 0.67224 | 0.0 | 4.67 Comm | 0.1817 | 0.1817 | 0.1817 | 0.0 | 1.26 Output | 0.00021219 | 0.00021219 | 0.00021219 | 0.0 | 0.00 Modify | 0.0013864 | 0.0013864 | 0.0013864 | 0.0 | 0.01 Other | | 0.6495 | | | 4.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5890 ave 5890 max 5890 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35842 ave 35842 max 35842 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35842 Ave neighs/atom = 308.983 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 : 1814160 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1814160 -344.32014 -344.32014 326.01275 -183.52658 -200.35526 1361.9201 -344.32014 0 1814200 -344.3301 -344.3301 10.20856 -6.8670457 34.203473 3.289253 -344.3301 0 1814300 -344.33056 -344.33056 4.5619742 -17.230943 -9.293004 40.20987 -344.33056 0 1814400 -344.33057 -344.33057 0.43888021 1.7167201 -1.5031669 1.1030874 -344.33057 0 1814500 -344.33057 -344.33057 -0.00087858683 -0.00038321303 0.0013979704 -0.0036505179 -344.33057 0 1814600 -344.33057 -344.33057 -0.10340561 -0.17276212 -0.13323684 -0.0042178753 -344.33057 0 1814700 -344.33057 -344.33057 -0.010722313 -0.0156436 -0.015024379 -0.0014989601 -344.33057 0 1814800 -344.33057 -344.33057 -0.0065654528 -0.0046832763 -0.0055375509 -0.0094755312 -344.33057 0 1814900 -344.33057 -344.33057 0.00015239848 0.00014526791 0.00015823151 0.00015369601 -344.33057 0 1814917 -344.33057 -344.33057 -7.6184737e-07 -1.0823966e-05 8.5979285e-06 -5.9504558e-08 -344.33057 0 Loop time of 17.2491 on 1 procs for 757 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 = -344.320144386 -344.330568768 -344.330568768 Force two-norm initial, final = 1.7702 1.91082e-08 Force max component initial, final = 1.67143 1.3291e-08 Final line search alpha, max atom move = 1 1.3291e-08 Iterations, force evaluations = 757 1514 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.087 | 15.087 | 15.087 | 0.0 | 87.47 Neigh | 0.86007 | 0.86007 | 0.86007 | 0.0 | 4.99 Comm | 0.42229 | 0.42229 | 0.42229 | 0.0 | 2.45 Output | 0.0003109 | 0.0003109 | 0.0003109 | 0.0 | 0.00 Modify | 0.0018082 | 0.0018082 | 0.0018082 | 0.0 | 0.01 Other | | 0.8776 | | | 5.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5890 ave 5890 max 5890 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35826 ave 35826 max 35826 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35826 Ave neighs/atom = 308.845 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 : 1814917 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1814917 -344.13509 -344.13509 329.22914 -259.6259 -153.8506 1401.1639 -344.13509 0 1815000 -344.14567 -344.14567 43.191861 18.866288 80.705762 30.003534 -344.14567 0 1815100 -344.14589 -344.14589 -2.2324892 -6.3621478 -4.6562945 4.3209746 -344.14589 0 1815200 -344.1459 -344.1459 -0.066853294 1.7790877 -0.49613681 -1.4835108 -344.1459 0 1815300 -344.1459 -344.1459 0.25262578 0.59693828 0.35803115 -0.1970921 -344.1459 0 1815400 -344.1459 -344.1459 0.01680047 0.15209113 0.034634392 -0.13632412 -344.1459 0 1815500 -344.1459 -344.1459 0.052333467 -0.081053703 0.0021908423 0.23586326 -344.1459 0 1815600 -344.1459 -344.1459 -0.062460182 -0.045736703 -0.061875382 -0.079768462 -344.1459 0 1815700 -344.1459 -344.1459 0.021685289 0.10138247 -0.032367547 -0.003959059 -344.1459 0 1815800 -344.1459 -344.1459 -0.055999553 0.038814459 -0.070884079 -0.13592904 -344.1459 0 1815900 -344.1459 -344.1459 -0.028315122 -0.033344517 -0.018642689 -0.032958159 -344.1459 0 1816000 -344.1459 -344.1459 0.008069503 0.019075452 -0.0029461691 0.0080792257 -344.1459 0 1816100 -344.1459 -344.1459 3.6155352e-05 3.8636509e-05 3.5334571e-05 3.4494974e-05 -344.1459 0 1816138 -344.1459 -344.1459 4.3814461e-06 2.518089e-06 3.1576123e-06 7.4686369e-06 -344.1459 0 Loop time of 27.4061 on 1 procs for 1221 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 = -344.135087198 -344.145900477 -344.145900477 Force two-norm initial, final = 1.82665 1.04562e-08 Force max component initial, final = 1.7202 9.16748e-09 Final line search alpha, max atom move = 1 9.16748e-09 Iterations, force evaluations = 1221 2442 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.628 | 24.628 | 24.628 | 0.0 | 89.86 Neigh | 0.93753 | 0.93753 | 0.93753 | 0.0 | 3.42 Comm | 0.52094 | 0.52094 | 0.52094 | 0.0 | 1.90 Output | 0.00049067 | 0.00049067 | 0.00049067 | 0.0 | 0.00 Modify | 0.002703 | 0.002703 | 0.002703 | 0.0 | 0.01 Other | | 1.316 | | | 4.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5890 ave 5890 max 5890 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35791 ave 35791 max 35791 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35791 Ave neighs/atom = 308.543 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 : 1816138 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1816138 -343.95648 -343.95648 320.87492 -303.40112 -118.04174 1384.0676 -343.95648 0 1816200 -343.96644 -343.96644 30.127795 35.48455 -52.386863 107.2857 -343.96644 0 1816300 -343.96672 -343.96672 -32.458606 -27.932053 -39.152479 -30.291285 -343.96672 0 1816400 -343.96674 -343.96674 -0.99711924 -2.6242358 -2.7101359 2.343014 -343.96674 0 1816500 -343.96674 -343.96674 -0.064468099 -0.6933287 0.43232444 0.067599966 -343.96674 0 1816600 -343.96674 -343.96674 -0.21800606 -0.21210013 -0.25716935 -0.18474869 -343.96674 0 1816700 -343.96674 -343.96674 -0.073628608 0.004477532 -0.026674831 -0.19868853 -343.96674 0 1816800 -343.96674 -343.96674 -0.014002552 -0.020387188 -0.027258731 0.0056382644 -343.96674 0 1816828 -343.96674 -343.96674 0.020462309 -0.001566015 0.031760837 0.031192105 -343.96674 0 Loop time of 16.01 on 1 procs for 690 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 = -343.956481404 -343.966742152 -343.966742152 Force two-norm initial, final = 1.8105 5.52665e-05 Force max component initial, final = 1.69985 3.90201e-05 Final line search alpha, max atom move = 1 3.90201e-05 Iterations, force evaluations = 690 1380 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.999 | 13.999 | 13.999 | 0.0 | 87.44 Neigh | 0.85502 | 0.85502 | 0.85502 | 0.0 | 5.34 Comm | 0.24145 | 0.24145 | 0.24145 | 0.0 | 1.51 Output | 0.00029922 | 0.00029922 | 0.00029922 | 0.0 | 0.00 Modify | 0.0016537 | 0.0016537 | 0.0016537 | 0.0 | 0.01 Other | | 0.9126 | | | 5.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5890 ave 5890 max 5890 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35775 ave 35775 max 35775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35775 Ave neighs/atom = 308.405 Neighbor list builds = 123 Dangerous builds = 78 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1816828 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1816828 -343.79095 -343.79095 294.91155 -326.03044 -93.591616 1304.3567 -343.79095 0 1816900 -343.79976 -343.79976 20.681854 24.567899 9.0168566 28.460805 -343.79976 0 1817000 -343.79991 -343.79991 23.266551 30.05386 24.234244 15.511549 -343.79991 0 1817100 -343.79991 -343.79991 -0.044794836 0.20350382 -0.27946035 -0.058427979 -343.79991 0 1817200 -343.79991 -343.79991 -0.00079094004 -0.28350056 -0.040417602 0.32154534 -343.79991 0 1817300 -343.79991 -343.79991 0.00024715388 0.00079634472 -0.0014457245 0.0013908414 -343.79991 0 1817400 -343.79991 -343.79991 3.5962022e-05 -4.0883391e-05 -0.0002736777 0.00042244715 -343.79991 0 1817500 -343.79991 -343.79991 4.300037e-06 -6.2198497e-06 -8.4821726e-06 2.7602133e-05 -343.79991 0 1817549 -343.79991 -343.79991 1.9558185e-07 1.2900395e-06 -8.550725e-07 1.5177857e-07 -343.79991 0 Loop time of 16.5385 on 1 procs for 721 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 = -343.79095021 -343.799911988 -343.799911988 Force two-norm initial, final = 1.71492 2.33232e-09 Force max component initial, final = 1.60256 1.58587e-09 Final line search alpha, max atom move = 1 1.58587e-09 Iterations, force evaluations = 721 1442 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.41 | 14.41 | 14.41 | 0.0 | 87.13 Neigh | 0.86546 | 0.86546 | 0.86546 | 0.0 | 5.23 Comm | 0.26861 | 0.26861 | 0.26861 | 0.0 | 1.62 Output | 0.0002892 | 0.0002892 | 0.0002892 | 0.0 | 0.00 Modify | 0.017874 | 0.017874 | 0.017874 | 0.0 | 0.11 Other | | 0.976 | | | 5.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5890 ave 5890 max 5890 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35755 ave 35755 max 35755 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35755 Ave neighs/atom = 308.233 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 : 1817549 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1817549 -343.64315 -343.64315 262.94793 -326.85718 -67.452225 1183.1532 -343.64315 0 1817600 -343.65011 -343.65011 -12.764303 -32.822329 2.2325544 -7.7031346 -343.65011 0 1817700 -343.65038 -343.65038 0.5273395 -1.6017348 -5.0986367 8.28239 -343.65038 0 1817800 -343.65038 -343.65038 1.8019203 4.3422494 -1.1196833 2.1831948 -343.65038 0 1817900 -343.65038 -343.65038 0.10066007 0.03953588 0.037375911 0.22506842 -343.65038 0 1818000 -343.65038 -343.65038 0.0071142877 -0.0059702996 0.02397978 0.0033333828 -343.65038 0 1818092 -343.65038 -343.65038 0.0011797453 0.0025414035 0.0016848506 -0.00068701811 -343.65038 0 Loop time of 12.5753 on 1 procs for 543 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 = -343.643145865 -343.650384234 -343.650384234 Force two-norm initial, final = 1.56308 5.26228e-06 Force max component initial, final = 1.45418 3.12518e-06 Final line search alpha, max atom move = 1 3.12518e-06 Iterations, force evaluations = 543 1086 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.957 | 10.957 | 10.957 | 0.0 | 87.13 Neigh | 0.65521 | 0.65521 | 0.65521 | 0.0 | 5.21 Comm | 0.26733 | 0.26733 | 0.26733 | 0.0 | 2.13 Output | 0.00020242 | 0.00020242 | 0.00020242 | 0.0 | 0.00 Modify | 0.023327 | 0.023327 | 0.023327 | 0.0 | 0.19 Other | | 0.6719 | | | 5.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5881 ave 5881 max 5881 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35720 ave 35720 max 35720 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35720 Ave neighs/atom = 307.931 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 : 1818092 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1818092 -343.51606 -343.51606 236.86169 -276.10428 -45.807764 1032.4971 -343.51606 0 1818100 -343.5201 -343.5201 299.5909 53.961767 738.10621 106.70471 -343.5201 0 1818200 -343.52144 -343.52144 -0.526688 26.369045 -22.697516 -5.2515933 -343.52144 0 1818300 -343.52149 -343.52149 1.8566624 2.3656765 -0.69904285 3.9033534 -343.52149 0 1818400 -343.5215 -343.5215 2.3620612 5.3876105 2.0121787 -0.31360547 -343.5215 0 1818500 -343.5215 -343.5215 0.12902776 0.8308816 -0.03882085 -0.40497747 -343.5215 0 1818600 -343.5215 -343.5215 -0.20912386 -0.25446788 0.0057033119 -0.37860701 -343.5215 0 1818700 -343.5215 -343.5215 -0.049855069 -0.062285056 -0.0093395047 -0.077940645 -343.5215 0 1818743 -343.5215 -343.5215 0.007030364 -0.037880298 0.011110432 0.047860958 -343.5215 0 Loop time of 15.3204 on 1 procs for 651 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 = -343.516056106 -343.521502091 -343.521502091 Force two-norm initial, final = 1.36003 0.000110843 Force max component initial, final = 1.26944 5.88398e-05 Final line search alpha, max atom move = 1 5.88398e-05 Iterations, force evaluations = 651 1302 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.019 | 13.019 | 13.019 | 0.0 | 84.98 Neigh | 0.99545 | 0.99545 | 0.99545 | 0.0 | 6.50 Comm | 0.3812 | 0.3812 | 0.3812 | 0.0 | 2.49 Output | 0.00028872 | 0.00028872 | 0.00028872 | 0.0 | 0.00 Modify | 0.0018017 | 0.0018017 | 0.0018017 | 0.0 | 0.01 Other | | 0.9231 | | | 6.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5880 ave 5880 max 5880 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35751 ave 35751 max 35751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35751 Ave neighs/atom = 308.198 Neighbor list builds = 144 Dangerous builds = 86 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1818743 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1818743 -343.41151 -343.41151 195.89501 -241.55576 -29.93942 859.18022 -343.41151 0 1818800 -343.41509 -343.41509 7.2711869 14.426522 14.408406 -7.0213675 -343.41509 0 1818900 -343.41524 -343.41524 -2.343192 -3.870819 2.0742692 -5.2330262 -343.41524 0 1819000 -343.41524 -343.41524 0.2891987 -1.6350452 2.3702078 0.13243345 -343.41524 0 1819100 -343.41524 -343.41524 -1.9962626 -2.1061669 -2.2322781 -1.6503427 -343.41524 0 1819200 -343.41524 -343.41524 0.15904239 -0.0013918807 0.08896784 0.38955122 -343.41524 0 1819300 -343.41524 -343.41524 -0.015513287 0.067500223 0.16525162 -0.2792917 -343.41524 0 1819400 -343.41524 -343.41524 0.033395549 -0.07584958 -0.011437427 0.18747365 -343.41524 0 1819500 -343.41524 -343.41524 0.00094604528 -0.011463806 0.01916413 -0.0048621882 -343.41524 0 1819531 -343.41524 -343.41524 -2.8067551e-05 8.4912028e-05 7.3770456e-05 -0.00024288514 -343.41524 0 Loop time of 18.0614 on 1 procs for 788 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 = -343.41150714 -343.415241037 -343.415241037 Force two-norm initial, final = 1.13457 7.39888e-07 Force max component initial, final = 1.05667 2.98698e-07 Final line search alpha, max atom move = 1 2.98698e-07 Iterations, force evaluations = 788 1576 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.282 | 16.282 | 16.282 | 0.0 | 90.15 Neigh | 0.62082 | 0.62082 | 0.62082 | 0.0 | 3.44 Comm | 0.37296 | 0.37296 | 0.37296 | 0.0 | 2.06 Output | 0.00033522 | 0.00033522 | 0.00033522 | 0.0 | 0.00 Modify | 0.0019109 | 0.0019109 | 0.0019109 | 0.0 | 0.01 Other | | 0.783 | | | 4.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5878 ave 5878 max 5878 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35754 ave 35754 max 35754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35754 Ave neighs/atom = 308.224 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 : 1819531 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1819531 -343.33072 -343.33072 158.19183 -179.79874 -14.010652 668.38487 -343.33072 0 1819600 -343.33292 -343.33292 16.394143 24.663379 10.580731 13.938318 -343.33292 0 1819700 -343.333 -343.333 -0.54291788 1.0745042 0.20926577 -2.9125236 -343.333 0 1819800 -343.333 -343.333 -2.5846789 -2.972605 -2.8810723 -1.9003595 -343.333 0 1819900 -343.333 -343.333 0.96187291 1.007718 0.80385759 1.0740431 -343.333 0 1820000 -343.333 -343.333 -0.044905218 -0.0808488 -0.11976131 0.065894451 -343.333 0 1820100 -343.333 -343.333 0.19865348 0.22003459 0.17554021 0.20038563 -343.333 0 1820200 -343.333 -343.333 0.16665198 0.1705321 0.15438671 0.17503714 -343.333 0 1820300 -343.333 -343.333 0.037635829 -0.040409066 0.035137557 0.118179 -343.333 0 1820400 -343.333 -343.333 0.013865302 -0.018249889 0.038936811 0.020908984 -343.333 0 1820500 -343.333 -343.333 0.010299472 -0.0096436254 0.01765672 0.022885321 -343.333 0 1820599 -343.333 -343.333 -0.0019728397 -0.0033065738 -0.0035459359 0.00093399065 -343.333 0 Loop time of 24.1475 on 1 procs for 1068 steps with 116 atoms 95.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.330723476 -343.332997699 -343.332997699 Force two-norm initial, final = 0.879613 7.20125e-06 Force max component initial, final = 0.822234 4.36289e-06 Final line search alpha, max atom move = 1 4.36289e-06 Iterations, force evaluations = 1068 2136 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.845 | 21.845 | 21.845 | 0.0 | 90.46 Neigh | 0.49727 | 0.49727 | 0.49727 | 0.0 | 2.06 Comm | 0.35622 | 0.35622 | 0.35622 | 0.0 | 1.48 Output | 0.00041628 | 0.00041628 | 0.00041628 | 0.0 | 0.00 Modify | 0.0026667 | 0.0026667 | 0.0026667 | 0.0 | 0.01 Other | | 1.446 | | | 5.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5878 ave 5878 max 5878 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35774 ave 35774 max 35774 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35774 Ave neighs/atom = 308.397 Neighbor list builds = 84 Dangerous builds = 49 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1820599 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1820599 -343.27452 -343.27452 109.94144 -127.18121 -8.2995728 465.30511 -343.27452 0 1820600 -343.2746 -343.2746 -76.58673 -88.509021 -55.991754 -85.259417 -343.2746 0 1820700 -343.27564 -343.27564 1.4620188 0.84627133 1.5290263 2.0107589 -343.27564 0 1820800 -343.27564 -343.27564 0.68596481 1.2766407 -0.1441679 0.92542167 -343.27564 0 1820900 -343.27564 -343.27564 -0.11566135 -0.29107438 -0.53600337 0.48009372 -343.27564 0 1821000 -343.27564 -343.27564 0.27770876 0.55405119 0.32648837 -0.047413291 -343.27564 0 1821100 -343.27564 -343.27564 0.010431454 0.012839053 -0.0004307235 0.018886033 -343.27564 0 1821200 -343.27564 -343.27564 0.00014373941 5.4446872e-06 0.0002690438 0.00015672975 -343.27564 0 1821300 -343.27564 -343.27564 3.6729387e-06 5.3311793e-06 3.3495846e-06 2.3380523e-06 -343.27564 0 1821400 -343.27564 -343.27564 -2.5599954e-08 -1.3934323e-07 1.6409028e-07 -1.0154692e-07 -343.27564 0 1821407 -343.27564 -343.27564 9.1283771e-09 6.0621457e-09 5.0749328e-08 -2.9426343e-08 -343.27564 0 Loop time of 18.1045 on 1 procs for 808 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 = -343.274519248 -343.275641003 -343.275641003 Force two-norm initial, final = 0.613149 7.85497e-11 Force max component initial, final = 0.572536 6.2452e-11 Final line search alpha, max atom move = 1 6.2452e-11 Iterations, force evaluations = 808 1616 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.481 | 16.481 | 16.481 | 0.0 | 91.03 Neigh | 0.34481 | 0.34481 | 0.34481 | 0.0 | 1.90 Comm | 0.32804 | 0.32804 | 0.32804 | 0.0 | 1.81 Output | 0.00038481 | 0.00038481 | 0.00038481 | 0.0 | 0.00 Modify | 0.0019329 | 0.0019329 | 0.0019329 | 0.0 | 0.01 Other | | 0.9486 | | | 5.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5878 ave 5878 max 5878 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35766 ave 35766 max 35766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35766 Ave neighs/atom = 308.328 Neighbor list builds = 60 Dangerous builds = 35 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1821407 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1821407 -343.24318 -343.24318 58.902897 -74.96607 -3.7279605 255.40272 -343.24318 0 1821500 -343.24353 -343.24353 -2.0921323 -1.1211051 -4.5830375 -0.57225433 -343.24353 0 1821600 -343.24353 -343.24353 0.022055359 0.43542172 -0.27677364 -0.09248201 -343.24353 0 1821700 -343.24353 -343.24353 -0.00050636231 -0.051411387 0.066615157 -0.016722857 -343.24353 0 1821800 -343.24353 -343.24353 0.016438691 0.035817734 0.038523516 -0.025025178 -343.24353 0 1821890 -343.24353 -343.24353 0.00047696565 -0.00795234 0.003300493 0.0060827439 -343.24353 0 Loop time of 10.839 on 1 procs for 483 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 = -343.243178424 -343.243533798 -343.243533798 Force two-norm initial, final = 0.338837 1.35544e-05 Force max component initial, final = 0.314309 9.78759e-06 Final line search alpha, max atom move = 1 9.78759e-06 Iterations, force evaluations = 483 966 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.9851 | 9.9851 | 9.9851 | 0.0 | 92.12 Neigh | 0.20195 | 0.20195 | 0.20195 | 0.0 | 1.86 Comm | 0.17001 | 0.17001 | 0.17001 | 0.0 | 1.57 Output | 0.00016594 | 0.00016594 | 0.00016594 | 0.0 | 0.00 Modify | 0.0011082 | 0.0011082 | 0.0011082 | 0.0 | 0.01 Other | | 0.4806 | | | 4.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5886 ave 5886 max 5886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35762 ave 35762 max 35762 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35762 Ave neighs/atom = 308.293 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 : 1821890 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1821890 -343.23686 -343.23686 9.8975736 -18.047683 -1.3763009 49.116704 -343.23686 0 1821900 -343.23689 -343.23689 11.609473 23.560089 6.6265094 4.6418208 -343.23689 0 1822000 -343.23689 -343.23689 -2.3039141 -3.5363994 -2.7080309 -0.66731192 -343.23689 0 1822100 -343.23689 -343.23689 0.036759217 0.17414146 0.11850327 -0.18236707 -343.23689 0 1822200 -343.2369 -343.2369 0.32680262 0.17288685 0.14812658 0.65939444 -343.2369 0 1822300 -343.2369 -343.2369 -0.12727497 0.055349112 -0.21094273 -0.2262313 -343.2369 0 1822400 -343.2369 -343.2369 -0.040336735 0.0028149513 -0.039376946 -0.08444821 -343.2369 0 1822500 -343.2369 -343.2369 -0.04307037 0.18255467 -0.040732239 -0.27103354 -343.2369 0 1822600 -343.2369 -343.2369 -0.011128286 -0.040948329 0.021646783 -0.014083311 -343.2369 0 1822700 -343.2369 -343.2369 -4.160836e-05 -2.931545e-05 -3.4194683e-05 -6.1314947e-05 -343.2369 0 1822800 -343.2369 -343.2369 6.5446313e-08 1.3735422e-06 1.3661934e-06 -2.5433967e-06 -343.2369 0 1822900 -343.2369 -343.2369 -6.2755628e-08 -2.8138984e-07 8.1948599e-08 1.1174358e-08 -343.2369 0 1822964 -343.2369 -343.2369 -2.529583e-09 -1.8505516e-09 -7.0866362e-09 1.3484387e-09 -343.2369 0 Loop time of 23.6075 on 1 procs for 1074 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 = -343.236864991 -343.23689508 -343.23689508 Force two-norm initial, final = 0.0694053 1.84352e-11 Force max component initial, final = 0.06045 8.72191e-12 Final line search alpha, max atom move = 1 8.72191e-12 Iterations, force evaluations = 1074 2148 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.883 | 21.883 | 21.883 | 0.0 | 92.69 Neigh | 0.16824 | 0.16824 | 0.16824 | 0.0 | 0.71 Comm | 0.381 | 0.381 | 0.381 | 0.0 | 1.61 Output | 0.00046015 | 0.00046015 | 0.00046015 | 0.0 | 0.00 Modify | 0.023696 | 0.023696 | 0.023696 | 0.0 | 0.10 Other | | 1.151 | | | 4.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5877 ave 5877 max 5877 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35778 ave 35778 max 35778 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35778 Ave neighs/atom = 308.431 Neighbor list builds = 18 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1822964 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1822964 -343.25549 -343.25549 -38.179417 37.029342 2.4934804 -154.06107 -343.25549 0 1823000 -343.25562 -343.25562 2.9987608 0.4715441 6.6434246 1.8813138 -343.25562 0 1823100 -343.25563 -343.25563 -0.54767102 -0.72764058 -1.7910874 0.87571496 -343.25563 0 1823200 -343.25563 -343.25563 0.39157032 0.44884674 0.59469363 0.13117058 -343.25563 0 1823300 -343.25563 -343.25563 -0.17161673 -0.16777107 -0.20913184 -0.13794728 -343.25563 0 1823400 -343.25563 -343.25563 0.047811042 -0.11507055 0.30819276 -0.049689085 -343.25563 0 1823500 -343.25563 -343.25563 -0.060372605 -0.025710154 -0.070853331 -0.08455433 -343.25563 0 1823520 -343.25563 -343.25563 0.013369584 0.0061531825 0.031674816 0.0022807528 -343.25563 0 Loop time of 12.3439 on 1 procs for 556 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 = -343.255492141 -343.255628814 -343.255628814 Force two-norm initial, final = 0.201934 4.08763e-05 Force max component initial, final = 0.189612 3.89825e-05 Final line search alpha, max atom move = 1 3.89825e-05 Iterations, force evaluations = 556 1112 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.493 | 11.493 | 11.493 | 0.0 | 93.11 Neigh | 0.25597 | 0.25597 | 0.25597 | 0.0 | 2.07 Comm | 0.13667 | 0.13667 | 0.13667 | 0.0 | 1.11 Output | 0.00026369 | 0.00026369 | 0.00026369 | 0.0 | 0.00 Modify | 0.021695 | 0.021695 | 0.021695 | 0.0 | 0.18 Other | | 0.4362 | | | 3.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5877 ave 5877 max 5877 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35778 ave 35778 max 35778 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35778 Ave neighs/atom = 308.431 Neighbor list builds = 30 Dangerous builds = 16 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1823520 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1823520 -343.29898 -343.29898 -80.969068 100.45413 -0.54116991 -342.82016 -343.29898 0 1823600 -343.29961 -343.29961 17.2991 30.314278 7.1221738 14.460848 -343.29961 0 1823700 -343.29962 -343.29962 -0.45116781 -3.0083187 0.63838641 1.0164288 -343.29962 0 1823800 -343.29962 -343.29962 -0.47437054 0.46069386 -1.3334076 -0.55039789 -343.29962 0 1823900 -343.29962 -343.29962 0.0010828316 -0.0032585498 0.0022409659 0.0042660787 -343.29962 0 1824000 -343.29962 -343.29962 3.6253106e-05 -0.00013576038 0.00030871262 -6.4192919e-05 -343.29962 0 1824013 -343.29962 -343.29962 -7.7126205e-06 -1.1205383e-05 -1.0269015e-05 -1.6634635e-06 -343.29962 0 Loop time of 10.9692 on 1 procs for 493 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 = -343.298980995 -343.299622685 -343.299622685 Force two-norm initial, final = 0.45433 7.58252e-08 Force max component initial, final = 0.421907 1.62885e-08 Final line search alpha, max atom move = 1 1.62885e-08 Iterations, force evaluations = 493 986 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.6012 | 9.6012 | 9.6012 | 0.0 | 87.53 Neigh | 0.497 | 0.497 | 0.497 | 0.0 | 4.53 Comm | 0.2082 | 0.2082 | 0.2082 | 0.0 | 1.90 Output | 0.0001986 | 0.0001986 | 0.0001986 | 0.0 | 0.00 Modify | 0.017626 | 0.017626 | 0.017626 | 0.0 | 0.16 Other | | 0.6449 | | | 5.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5861 ave 5861 max 5861 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35778 ave 35778 max 35778 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35778 Ave neighs/atom = 308.431 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 : 1824013 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1824013 -343.367 -343.367 -132.76744 147.69222 1.8398052 -547.83434 -343.367 0 1824100 -343.36856 -343.36856 -3.1297029 -3.389433 -3.9142359 -2.0854398 -343.36856 0 1824200 -343.36858 -343.36858 -0.67117389 0.057178275 -0.841862 -1.2288379 -343.36858 0 1824300 -343.36858 -343.36858 -0.4650849 -0.84226959 0.95729859 -1.5102837 -343.36858 0 1824400 -343.36858 -343.36858 -0.33082139 -0.37034983 -0.32498442 -0.29712991 -343.36858 0 1824500 -343.36858 -343.36858 -0.073109509 -0.11096131 -0.11873766 0.010370442 -343.36858 0 1824600 -343.36858 -343.36858 -0.059937728 -0.061502059 -0.061102906 -0.057208218 -343.36858 0 1824700 -343.36858 -343.36858 -0.0043903218 -0.0087414757 0.0072095113 -0.011639001 -343.36858 0 1824800 -343.36858 -343.36858 -0.0086216344 -0.007364714 -0.0070154655 -0.011484724 -343.36858 0 1824900 -343.36858 -343.36858 -2.9664561e-05 -3.9772374e-06 2.4316983e-06 -8.7448144e-05 -343.36858 0 1825000 -343.36858 -343.36858 -4.7268279e-07 1.4612593e-07 6.6390983e-08 -1.6305653e-06 -343.36858 0 1825100 -343.36858 -343.36858 2.5736388e-08 1.3085378e-07 2.0238018e-08 -7.3882636e-08 -343.36858 0 1825200 -343.36858 -343.36858 1.6744951e-09 3.9696989e-09 2.0533711e-09 -9.9958476e-10 -343.36858 0 1825228 -343.36858 -343.36858 3.1226853e-09 -4.4209844e-09 1.9936795e-10 1.3589672e-08 -343.36858 0 Loop time of 25.5447 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 = -343.366997226 -343.368577192 -343.368577192 Force two-norm initial, final = 0.720388 1.86954e-11 Force max component initial, final = 0.674141 1.67232e-11 Final line search alpha, max atom move = 1 1.67232e-11 Iterations, force evaluations = 1215 2430 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.201 | 23.201 | 23.201 | 0.0 | 90.83 Neigh | 0.47932 | 0.47932 | 0.47932 | 0.0 | 1.88 Comm | 0.39397 | 0.39397 | 0.39397 | 0.0 | 1.54 Output | 0.00050759 | 0.00050759 | 0.00050759 | 0.0 | 0.00 Modify | 0.0027876 | 0.0027876 | 0.0027876 | 0.0 | 0.01 Other | | 1.467 | | | 5.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5871 ave 5871 max 5871 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35771 ave 35771 max 35771 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35771 Ave neighs/atom = 308.371 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 : 1825228 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1825228 -343.45934 -343.45934 -159.61023 206.8427 19.853613 -705.527 -343.45934 0 1825300 -343.46202 -343.46202 11.946996 13.489498 9.2233251 13.128166 -343.46202 0 1825400 -343.4621 -343.4621 -1.6527303 2.2564322 -0.080505011 -7.1341181 -343.4621 0 1825500 -343.4621 -343.4621 1.7220071 2.0721738 1.4870563 1.606791 -343.4621 0 1825600 -343.4621 -343.4621 0.98741473 1.2833933 1.4655428 0.21330809 -343.4621 0 1825700 -343.4621 -343.4621 -0.08337047 -0.12104348 -0.093168059 -0.035899871 -343.4621 0 1825800 -343.4621 -343.4621 -0.00097830695 -0.0017558899 -0.0018798581 0.00070082719 -343.4621 0 1825900 -343.4621 -343.4621 -2.3557287e-06 -0.00015527407 -0.0001331073 0.00028131418 -343.4621 0 1826000 -343.4621 -343.4621 -1.9747496e-07 2.3514657e-06 2.4935187e-06 -5.4374093e-06 -343.4621 0 1826100 -343.4621 -343.4621 1.1803202e-08 1.6963511e-08 4.7869452e-10 1.79674e-08 -343.4621 0 1826122 -343.4621 -343.4621 1.2043011e-09 2.8995131e-09 1.6223723e-09 -9.0898214e-10 -343.4621 0 Loop time of 19.1647 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 = -343.459338123 -343.462103846 -343.462103846 Force two-norm initial, final = 0.935077 6.554e-12 Force max component initial, final = 0.86803 3.56617e-12 Final line search alpha, max atom move = 1 3.56617e-12 Iterations, force evaluations = 894 1788 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.057 | 17.057 | 17.057 | 0.0 | 89.00 Neigh | 0.65534 | 0.65534 | 0.65534 | 0.0 | 3.42 Comm | 0.25891 | 0.25891 | 0.25891 | 0.0 | 1.35 Output | 0.00037932 | 0.00037932 | 0.00037932 | 0.0 | 0.00 Modify | 0.0021157 | 0.0021157 | 0.0021157 | 0.0 | 0.01 Other | | 1.191 | | | 6.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5872 ave 5872 max 5872 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35752 ave 35752 max 35752 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35752 Ave neighs/atom = 308.207 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 : 1826122 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1826122 -343.57495 -343.57495 -196.21005 250.1163 32.694674 -871.44111 -343.57495 0 1826200 -343.57911 -343.57911 6.3624791 -0.43318385 31.634289 -12.113668 -343.57911 0 1826300 -343.57921 -343.57921 1.8145134 4.0492828 2.6259648 -1.2317073 -343.57921 0 1826400 -343.57921 -343.57921 1.3393783 -0.61768002 -1.9879374 6.6237523 -343.57921 0 1826500 -343.57921 -343.57921 0.017389821 0.24779885 -0.17816079 -0.017468594 -343.57921 0 1826600 -343.57921 -343.57921 0.20371367 0.1554847 -0.0025143314 0.45817064 -343.57921 0 1826700 -343.57921 -343.57921 0.0070691386 -0.020202645 -0.087533019 0.12894308 -343.57921 0 1826800 -343.57921 -343.57921 -0.046444957 -0.14553804 -0.13898219 0.14518537 -343.57921 0 1826893 -343.57921 -343.57921 -0.0077276633 -0.044649069 0.088888755 -0.067422677 -343.57921 0 Loop time of 16.9819 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 = energy tolerance Energy initial, next-to-last, final = -343.574948641 -343.579209807 -343.579209807 Force two-norm initial, final = 1.15326 0.000152181 Force max component initial, final = 1.07191 0.000109314 Final line search alpha, max atom move = 1 0.000109314 Iterations, force evaluations = 771 1542 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.767 | 14.767 | 14.767 | 0.0 | 86.96 Neigh | 0.92184 | 0.92184 | 0.92184 | 0.0 | 5.43 Comm | 0.31627 | 0.31627 | 0.31627 | 0.0 | 1.86 Output | 0.00038671 | 0.00038671 | 0.00038671 | 0.0 | 0.00 Modify | 0.0019031 | 0.0019031 | 0.0019031 | 0.0 | 0.01 Other | | 0.9742 | | | 5.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5881 ave 5881 max 5881 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35755 ave 35755 max 35755 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35755 Ave neighs/atom = 308.233 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 : 1826893 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1826893 -343.71216 -343.71216 -236.85134 272.75699 45.584182 -1028.8952 -343.71216 0 1826900 -343.71621 -343.71621 94.316163 49.76004 77.774087 155.41436 -343.71621 0 1827000 -343.71809 -343.71809 -3.3391918 10.970614 -0.2742928 -20.713896 -343.71809 0 1827100 -343.71812 -343.71812 1.7734903 0.57606223 0.4784798 4.265929 -343.71812 0 1827200 -343.71813 -343.71813 0.61879961 1.296234 1.7533819 -1.1932171 -343.71813 0 1827300 -343.71813 -343.71813 0.26211655 0.23949817 0.18460371 0.36224776 -343.71813 0 1827400 -343.71813 -343.71813 0.16847364 0.23770366 0.15570259 0.11201468 -343.71813 0 1827500 -343.71813 -343.71813 -0.10261284 -0.040481235 -0.07359083 -0.19376645 -343.71813 0 1827600 -343.71813 -343.71813 0.07210163 0.073682619 0.079352947 0.063269324 -343.71813 0 1827700 -343.71813 -343.71813 0.062482905 -0.011850793 0.077826892 0.12147262 -343.71813 0 1827800 -343.71813 -343.71813 0.056132272 0.10192555 0.068102865 -0.0016315941 -343.71813 0 1827900 -343.71813 -343.71813 0.028114419 0.036652331 0.018872114 0.028818813 -343.71813 0 1828000 -343.71813 -343.71813 0.00013894224 0.00074173545 -0.003331271 0.0030063623 -343.71813 0 1828077 -343.71813 -343.71813 -2.2410805e-06 3.8545167e-05 -4.2880262e-05 -2.3881462e-06 -343.71813 0 Loop time of 25.0729 on 1 procs for 1184 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.71216261 -343.718126131 -343.718126131 Force two-norm initial, final = 1.35406 8.0321e-08 Force max component initial, final = 1.26524 5.27165e-08 Final line search alpha, max atom move = 1 5.27165e-08 Iterations, force evaluations = 1184 2368 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.606 | 22.606 | 22.606 | 0.0 | 90.16 Neigh | 0.58169 | 0.58169 | 0.58169 | 0.0 | 2.32 Comm | 0.36968 | 0.36968 | 0.36968 | 0.0 | 1.47 Output | 0.00052118 | 0.00052118 | 0.00052118 | 0.0 | 0.00 Modify | 0.0029781 | 0.0029781 | 0.0029781 | 0.0 | 0.01 Other | | 1.512 | | | 6.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5881 ave 5881 max 5881 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35759 ave 35759 max 35759 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35759 Ave neighs/atom = 308.267 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 : 1828077 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1828077 -343.86865 -343.86865 -259.29059 301.58976 65.943373 -1145.4049 -343.86865 0 1828100 -343.87534 -343.87534 -13.689995 18.838922 -79.712146 19.803239 -343.87534 0 1828200 -343.87622 -343.87622 -1.1137977 -5.0839831 1.6769862 0.06560392 -343.87622 0 1828300 -343.87623 -343.87623 0.35707275 0.58919364 0.63264151 -0.15061689 -343.87623 0 1828400 -343.87623 -343.87623 0.5663932 -0.27085216 0.88254823 1.0874835 -343.87623 0 1828500 -343.87623 -343.87623 0.057903172 0.18278119 0.28548838 -0.29456005 -343.87623 0 1828600 -343.87623 -343.87623 -0.017973417 -0.015574288 -0.075563308 0.037217347 -343.87623 0 1828679 -343.87623 -343.87623 3.6674801e-05 0.00017542817 0.00017242067 -0.00023782444 -343.87623 0 Loop time of 13.1071 on 1 procs for 602 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.868649968 -343.876233718 -343.876233718 Force two-norm initial, final = 1.50811 9.97206e-07 Force max component initial, final = 1.40805 2.92394e-07 Final line search alpha, max atom move = 1 2.92394e-07 Iterations, force evaluations = 602 1204 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.584 | 11.584 | 11.584 | 0.0 | 88.38 Neigh | 0.60149 | 0.60149 | 0.60149 | 0.0 | 4.59 Comm | 0.31442 | 0.31442 | 0.31442 | 0.0 | 2.40 Output | 0.00026083 | 0.00026083 | 0.00026083 | 0.0 | 0.00 Modify | 0.017761 | 0.017761 | 0.017761 | 0.0 | 0.14 Other | | 0.5892 | | | 4.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5873 ave 5873 max 5873 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35782 ave 35782 max 35782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35782 Ave neighs/atom = 308.466 Neighbor list builds = 91 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 : 1828679 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1828679 -344.04048 -344.04048 -282.5973 286.65184 95.353882 -1229.7976 -344.04048 0 1828700 -344.0477 -344.0477 -28.185383 153.75331 -39.464722 -198.84474 -344.0477 0 1828800 -344.04941 -344.04941 11.467932 4.184518 -5.9095998 36.128877 -344.04941 0 1828900 -344.04946 -344.04946 1.6868983 2.7122797 -4.5576901 6.9061053 -344.04946 0 1829000 -344.04946 -344.04946 -0.97731944 -0.87028037 1.0933401 -3.1550181 -344.04946 0 1829100 -344.04946 -344.04946 -0.15123054 -0.040819438 -0.10954029 -0.30333189 -344.04946 0 1829200 -344.04946 -344.04946 0.32960408 0.23097952 0.25093447 0.50689825 -344.04946 0 1829300 -344.04946 -344.04946 -0.32805297 -0.094828969 -0.30022473 -0.58910521 -344.04946 0 1829400 -344.04946 -344.04946 -0.004307121 -0.00031494331 -0.0061870187 -0.0064194009 -344.04946 0 1829500 -344.04946 -344.04946 0.0011580694 0.0051923988 0.0025573474 -0.004275538 -344.04946 0 1829600 -344.04946 -344.04946 0.00015736006 -4.225479e-05 0.00029316037 0.0002211746 -344.04946 0 1829700 -344.04946 -344.04946 -6.2362697e-06 3.8341703e-05 -5.9354732e-05 2.3042203e-06 -344.04946 0 1829800 -344.04946 -344.04946 4.0013118e-06 3.9950384e-06 3.6635046e-06 4.3453923e-06 -344.04946 0 1829900 -344.04946 -344.04946 2.2240813e-09 5.6121298e-09 3.0327878e-09 -1.9726738e-09 -344.04946 0 1829949 -344.04946 -344.04946 3.534032e-09 2.0800858e-09 5.1851788e-09 3.3368314e-09 -344.04946 0 Loop time of 27.2703 on 1 procs for 1270 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -344.0404817 -344.049461723 -344.049461723 Force two-norm initial, final = 1.61113 9.01346e-12 Force max component initial, final = 1.51126 6.3699e-12 Final line search alpha, max atom move = 1 6.3699e-12 Iterations, force evaluations = 1270 2540 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.421 | 24.421 | 24.421 | 0.0 | 89.55 Neigh | 0.87581 | 0.87581 | 0.87581 | 0.0 | 3.21 Comm | 0.54759 | 0.54759 | 0.54759 | 0.0 | 2.01 Output | 0.00054169 | 0.00054169 | 0.00054169 | 0.0 | 0.00 Modify | 0.019116 | 0.019116 | 0.019116 | 0.0 | 0.07 Other | | 1.406 | | | 5.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5881 ave 5881 max 5881 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35798 ave 35798 max 35798 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35798 Ave neighs/atom = 308.603 Neighbor list builds = 152 Dangerous builds = 91 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1829949 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1829949 -344.22215 -344.22215 -298.09126 256.73162 120.05986 -1271.0653 -344.22215 0 1830000 -344.23164 -344.23164 -3.6518681 -61.751744 57.102617 -6.3064774 -344.23164 0 1830100 -344.232 -344.232 -2.4158309 -17.754939 8.7564782 1.7509686 -344.232 0 1830200 -344.23202 -344.23202 -1.8332314 -2.0542991 -2.4010355 -1.0443597 -344.23202 0 1830300 -344.23202 -344.23202 -0.23097292 -0.34866574 -0.13250652 -0.21174651 -344.23202 0 1830400 -344.23202 -344.23202 -0.3243138 -0.52280602 -0.27556695 -0.17456844 -344.23202 0 1830500 -344.23202 -344.23202 0.14167369 0.11572178 0.14552198 0.1637773 -344.23202 0 1830600 -344.23202 -344.23202 0.0051374021 -0.0068194043 0.011988584 0.010243027 -344.23202 0 1830700 -344.23202 -344.23202 5.8655364e-06 -0.00042682661 0.00042661484 1.7808379e-05 -344.23202 0 1830800 -344.23202 -344.23202 -9.6032659e-09 2.1802257e-07 -1.8280476e-07 -6.4027606e-08 -344.23202 0 1830900 -344.23202 -344.23202 1.275799e-09 1.4312609e-09 1.469923e-09 9.262131e-10 -344.23202 0 1830968 -344.23202 -344.23202 -1.7769925e-08 -1.0309764e-08 -1.5787075e-08 -2.7212938e-08 -344.23202 0 Loop time of 21.9031 on 1 procs for 1019 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -344.222149576 -344.232019352 -344.232019352 Force two-norm initial, final = 1.65814 4.11811e-11 Force max component initial, final = 1.56139 3.34345e-11 Final line search alpha, max atom move = 1 3.34345e-11 Iterations, force evaluations = 1019 2038 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.484 | 19.484 | 19.484 | 0.0 | 88.96 Neigh | 0.68347 | 0.68347 | 0.68347 | 0.0 | 3.12 Comm | 0.37028 | 0.37028 | 0.37028 | 0.0 | 1.69 Output | 0.020808 | 0.020808 | 0.020808 | 0.0 | 0.10 Modify | 0.0022218 | 0.0022218 | 0.0022218 | 0.0 | 0.01 Other | | 1.342 | | | 6.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5881 ave 5881 max 5881 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35814 ave 35814 max 35814 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35814 Ave neighs/atom = 308.741 Neighbor list builds = 119 Dangerous builds = 76 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1830968 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1830968 -344.4062 -344.4062 -296.98894 208.24692 158.68135 -1257.8951 -344.4062 0 1831000 -344.41534 -344.41534 -57.295871 14.76889 -100.9318 -85.724705 -344.41534 0 1831100 -344.41614 -344.41614 2.5855933 -13.311116 -2.5224689 23.590364 -344.41614 0 1831200 -344.41615 -344.41615 -3.2517338 -13.118816 -4.6731383 8.0367525 -344.41615 0 1831300 -344.41616 -344.41616 -0.058550291 -0.017478321 -0.19475045 0.036577899 -344.41616 0 1831400 -344.41616 -344.41616 0.45166232 -0.021839137 0.43961612 0.93720998 -344.41616 0 1831500 -344.41616 -344.41616 -0.014353247 0.032219913 -0.016823663 -0.058455991 -344.41616 0 1831600 -344.41616 -344.41616 0.079428312 0.072696282 0.05931173 0.10627692 -344.41616 0 1831700 -344.41616 -344.41616 0.0018099661 0.0045258933 -0.0007505251 0.0016545303 -344.41616 0 1831800 -344.41616 -344.41616 -2.4610381e-06 -2.9624134e-06 -3.2287635e-06 -1.1919375e-06 -344.41616 0 1831900 -344.41616 -344.41616 1.4953517e-09 4.8314074e-09 -1.9318311e-09 1.5864786e-09 -344.41616 0 1831931 -344.41616 -344.41616 -4.8736777e-08 -8.6899232e-08 -5.2887611e-08 -6.4234877e-09 -344.41616 0 Loop time of 21.0187 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 = -344.406204769 -344.416156024 -344.416156024 Force two-norm initial, final = 1.63717 1.28121e-10 Force max component initial, final = 1.54462 1.06646e-10 Final line search alpha, max atom move = 1 1.06646e-10 Iterations, force evaluations = 963 1926 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.248 | 18.248 | 18.248 | 0.0 | 86.82 Neigh | 1.087 | 1.087 | 1.087 | 0.0 | 5.17 Comm | 0.34541 | 0.34541 | 0.34541 | 0.0 | 1.64 Output | 0.00043678 | 0.00043678 | 0.00043678 | 0.0 | 0.00 Modify | 0.0020728 | 0.0020728 | 0.0020728 | 0.0 | 0.01 Other | | 1.336 | | | 6.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5881 ave 5881 max 5881 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35842 ave 35842 max 35842 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35842 Ave neighs/atom = 308.983 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 : 1831931 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1831931 -344.58337 -344.58337 -279.65008 128.08687 211.12742 -1178.1645 -344.58337 0 1832000 -344.59221 -344.59221 0.040412015 -0.33396118 14.193704 -13.738507 -344.59221 0 1832100 -344.59241 -344.59241 -9.7043805 -6.1173282 -17.363792 -5.6320209 -344.59241 0 1832200 -344.59242 -344.59242 0.51900809 -0.093579895 0.67852021 0.97208395 -344.59242 0 1832300 -344.59242 -344.59242 0.16043441 -0.11732147 0.20673625 0.39188845 -344.59242 0 1832400 -344.59242 -344.59242 0.0034585817 0.033054417 -0.011313387 -0.011365285 -344.59242 0 1832452 -344.59242 -344.59242 -0.00012396535 -0.00057654404 0.0010529993 -0.00084835131 -344.59242 0 Loop time of 11.5458 on 1 procs for 521 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -344.583372639 -344.592416306 -344.592416306 Force two-norm initial, final = 1.53514 4.1432e-06 Force max component initial, final = 1.44618 1.29205e-06 Final line search alpha, max atom move = 1 1.29205e-06 Iterations, force evaluations = 521 1042 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.9288 | 9.9288 | 9.9288 | 0.0 | 85.99 Neigh | 0.77572 | 0.77572 | 0.77572 | 0.0 | 6.72 Comm | 0.31393 | 0.31393 | 0.31393 | 0.0 | 2.72 Output | 0.00021195 | 0.00021195 | 0.00021195 | 0.0 | 0.00 Modify | 0.02146 | 0.02146 | 0.02146 | 0.0 | 0.19 Other | | 0.5057 | | | 4.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5871 ave 5871 max 5871 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35882 ave 35882 max 35882 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35882 Ave neighs/atom = 309.328 Neighbor list builds = 115 Dangerous builds = 73 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1832452 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1832452 -344.74284 -344.74284 -246.59863 28.412747 265.34092 -1033.5495 -344.74284 0 1832500 -344.74961 -344.74961 -19.045915 -17.4723 -54.696119 15.030675 -344.74961 0 1832600 -344.75003 -344.75003 13.098479 9.6132905 20.275834 9.4063127 -344.75003 0 1832700 -344.75004 -344.75004 3.6045453 6.8552626 4.9714503 -1.0130772 -344.75004 0 1832800 -344.75004 -344.75004 1.3869109 -0.74428552 0.65040351 4.2546147 -344.75004 0 1832900 -344.75004 -344.75004 -0.049334405 0.53586537 0.021679679 -0.70554827 -344.75004 0 1833000 -344.75004 -344.75004 0.036858384 0.29979751 0.029392184 -0.21861455 -344.75004 0 1833100 -344.75004 -344.75004 0.10656308 0.22416914 0.10083532 -0.0053152079 -344.75004 0 1833200 -344.75004 -344.75004 4.7255798e-05 -0.00042198262 9.1079582e-06 0.00055464205 -344.75004 0 1833300 -344.75004 -344.75004 1.7653664e-05 2.5435905e-06 2.8270578e-05 2.2146824e-05 -344.75004 0 1833400 -344.75004 -344.75004 8.6673328e-08 9.2245983e-08 8.8671331e-08 7.9102668e-08 -344.75004 0 1833450 -344.75004 -344.75004 2.818904e-08 -6.2815265e-09 3.6465065e-08 5.4383581e-08 -344.75004 0 Loop time of 21.291 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 = -344.742842602 -344.750040221 -344.750040221 Force two-norm initial, final = 1.36158 1.50691e-10 Force max component initial, final = 1.26824 6.67469e-11 Final line search alpha, max atom move = 1 6.67469e-11 Iterations, force evaluations = 998 1996 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.171 | 19.171 | 19.171 | 0.0 | 90.04 Neigh | 0.67408 | 0.67408 | 0.67408 | 0.0 | 3.17 Comm | 0.37968 | 0.37968 | 0.37968 | 0.0 | 1.78 Output | 0.00041556 | 0.00041556 | 0.00041556 | 0.0 | 0.00 Modify | 0.0021179 | 0.0021179 | 0.0021179 | 0.0 | 0.01 Other | | 1.064 | | | 5.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5878 ave 5878 max 5878 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35922 ave 35922 max 35922 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35922 Ave neighs/atom = 309.672 Neighbor list builds = 108 Dangerous builds = 65 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1833450 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1833450 -344.87342 -344.87342 -197.36351 -83.382006 318.51833 -827.22686 -344.87342 0 1833500 -344.87797 -344.87797 0.13393097 -14.506463 38.070455 -23.162199 -344.87797 0 1833600 -344.87821 -344.87821 11.150095 8.6109227 2.3746469 22.464717 -344.87821 0 1833700 -344.87822 -344.87822 -3.3197062 -5.0779119 -5.3045941 0.42338733 -344.87822 0 1833800 -344.87822 -344.87822 -1.98117 -3.2915723 -2.8633844 0.21144671 -344.87822 0 1833900 -344.87822 -344.87822 -0.27106099 -0.32508552 0.11519578 -0.60329324 -344.87822 0 1834000 -344.87822 -344.87822 0.05742422 0.12048304 0.11326859 -0.061478968 -344.87822 0 1834100 -344.87822 -344.87822 0.26878495 0.17526969 0.14686204 0.48422312 -344.87822 0 1834200 -344.87822 -344.87822 0.10582254 0.16667464 0.046758861 0.10403413 -344.87822 0 1834300 -344.87822 -344.87822 -0.00068570019 0.006664044 -0.0027232015 -0.0059979431 -344.87822 0 1834400 -344.87822 -344.87822 -0.021768671 -0.025729896 -0.011125636 -0.02845048 -344.87822 0 1834434 -344.87822 -344.87822 0.0076386237 -0.019358617 0.027497367 0.014777121 -344.87822 0 Loop time of 21.0451 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 = -344.873423426 -344.878219388 -344.878219388 Force two-norm initial, final = 1.13355 4.93671e-05 Force max component initial, final = 1.01478 3.37181e-05 Final line search alpha, max atom move = 1 3.37181e-05 Iterations, force evaluations = 984 1968 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.858 | 18.858 | 18.858 | 0.0 | 89.61 Neigh | 0.78376 | 0.78376 | 0.78376 | 0.0 | 3.72 Comm | 0.34323 | 0.34323 | 0.34323 | 0.0 | 1.63 Output | 0.00037622 | 0.00037622 | 0.00037622 | 0.0 | 0.00 Modify | 0.02248 | 0.02248 | 0.02248 | 0.0 | 0.11 Other | | 1.037 | | | 4.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5886 ave 5886 max 5886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35986 ave 35986 max 35986 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35986 Ave neighs/atom = 310.224 Neighbor list builds = 126 Dangerous builds = 75 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1834434 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1834434 -344.96628 -344.96628 -133.62031 -204.97347 380.74843 -576.6359 -344.96628 0 1834500 -344.96865 -344.96865 -3.1327157 -3.9117697 -0.94163895 -4.5447384 -344.96865 0 1834600 -344.96871 -344.96871 1.3452711 2.253799 4.8873654 -3.1053512 -344.96871 0 1834700 -344.96871 -344.96871 0.19517888 0.35023123 0.54562601 -0.3103206 -344.96871 0 1834800 -344.96871 -344.96871 -0.91992428 -1.8439864 -1.933246 1.0174596 -344.96871 0 1834900 -344.96871 -344.96871 -0.23593826 -0.26229907 -0.37149587 -0.074019831 -344.96871 0 1835000 -344.96871 -344.96871 0.11938991 0.092940781 0.045759753 0.21946919 -344.96871 0 1835100 -344.96871 -344.96871 -0.025706476 0.027165246 0.05316532 -0.15745 -344.96871 0 1835200 -344.96871 -344.96871 0.0029600401 -0.0053958671 0.0010122586 0.013263729 -344.96871 0 1835300 -344.96871 -344.96871 -0.00068730305 -0.00087508947 0.0031389009 -0.0043257205 -344.96871 0 1835400 -344.96871 -344.96871 -0.0025373204 -0.0082755682 -4.4374576e-05 0.00070798148 -344.96871 0 1835500 -344.96871 -344.96871 -8.8155655e-08 3.6599386e-06 1.4549651e-05 -1.8474056e-05 -344.96871 0 1835600 -344.96871 -344.96871 -3.6888663e-09 -9.367862e-09 -2.0295609e-08 1.8596873e-08 -344.96871 0 1835688 -344.96871 -344.96871 -1.428147e-08 -1.3414004e-08 -2.0308721e-08 -9.121685e-09 -344.96871 0 Loop time of 26.4243 on 1 procs for 1254 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -344.966280012 -344.968714926 -344.968714926 Force two-norm initial, final = 0.909958 3.46564e-11 Force max component initial, final = 0.707215 2.48978e-11 Final line search alpha, max atom move = 1 2.48978e-11 Iterations, force evaluations = 1254 2508 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.851 | 23.851 | 23.851 | 0.0 | 90.26 Neigh | 0.71741 | 0.71741 | 0.71741 | 0.0 | 2.71 Comm | 0.56172 | 0.56172 | 0.56172 | 0.0 | 2.13 Output | 0.00046682 | 0.00046682 | 0.00046682 | 0.0 | 0.00 Modify | 0.0026009 | 0.0026009 | 0.0026009 | 0.0 | 0.01 Other | | 1.291 | | | 4.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5886 ave 5886 max 5886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 36042 ave 36042 max 36042 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 36042 Ave neighs/atom = 310.707 Neighbor list builds = 99 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 : 1835688 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1835688 -345.0169 -345.0169 -84.972644 -329.46603 406.78012 -332.23203 -345.0169 0 1835700 -345.01761 -345.01761 17.141088 2.7290347 23.372683 25.321545 -345.01761 0 1835800 -345.01778 -345.01778 -8.3276833 -14.814245 -8.3227464 -1.8460589 -345.01778 0 1835900 -345.01778 -345.01778 -0.61763974 -0.32800072 -0.90985635 -0.61506214 -345.01778 0 1836000 -345.01778 -345.01778 0.25669872 -0.29739035 0.5893928 0.4780937 -345.01778 0 1836100 -345.01778 -345.01778 -0.13098454 -0.16795728 -0.18526995 -0.039726391 -345.01778 0 1836151 -345.01778 -345.01778 0.028664103 0.13656854 0.048994311 -0.099570544 -345.01778 0 Loop time of 9.94346 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 = -345.016900485 -345.017784028 -345.017784028 Force two-norm initial, final = 0.769912 0.00021994 Force max component initial, final = 0.498827 0.000167495 Final line search alpha, max atom move = 1 0.000167495 Iterations, force evaluations = 463 926 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.9137 | 8.9137 | 8.9137 | 0.0 | 89.64 Neigh | 0.39026 | 0.39026 | 0.39026 | 0.0 | 3.92 Comm | 0.23337 | 0.23337 | 0.23337 | 0.0 | 2.35 Output | 0.00018191 | 0.00018191 | 0.00018191 | 0.0 | 0.00 Modify | 0.00096035 | 0.00096035 | 0.00096035 | 0.0 | 0.01 Other | | 0.405 | | | 4.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5886 ave 5886 max 5886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 36054 ave 36054 max 36054 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 36054 Ave neighs/atom = 310.81 Neighbor list builds = 67 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 : 1836151 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1836151 -345.02709 -345.02709 -17.359904 -428.54648 437.83889 -61.372113 -345.02709 0 1836200 -345.02731 -345.02731 -3.8079285 0.02206412 -7.0732369 -4.3726128 -345.02731 0 1836300 -345.02731 -345.02731 -0.36980148 0.39745799 0.52588109 -2.0327435 -345.02731 0 1836400 -345.02731 -345.02731 1.2219641 2.259628 1.1110994 0.2951648 -345.02731 0 1836500 -345.02731 -345.02731 0.47607722 1.5492405 0.30164076 -0.42264959 -345.02731 0 1836593 -345.02731 -345.02731 0.050143648 0.077974605 0.036856595 0.035599743 -345.02731 0 Loop time of 9.27429 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 = -345.027087425 -345.027314808 -345.027314808 Force two-norm initial, final = 0.755759 0.000116755 Force max component initial, final = 0.536868 9.56391e-05 Final line search alpha, max atom move = 1 9.56391e-05 Iterations, force evaluations = 442 884 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.6731 | 8.6731 | 8.6731 | 0.0 | 93.52 Neigh | 0.12545 | 0.12545 | 0.12545 | 0.0 | 1.35 Comm | 0.15159 | 0.15159 | 0.15159 | 0.0 | 1.63 Output | 0.00015306 | 0.00015306 | 0.00015306 | 0.0 | 0.00 Modify | 0.00091529 | 0.00091529 | 0.00091529 | 0.0 | 0.01 Other | | 0.323 | | | 3.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5886 ave 5886 max 5886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 36054 ave 36054 max 36054 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 36054 Ave neighs/atom = 310.81 Neighbor list builds = 28 Dangerous builds = 15 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1836593 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1836593 -345.0533 -345.0533 -46.221551 -4.678866 41.052822 -175.03861 -345.0533 0 1836600 -345.05344 -345.05344 10.437294 14.884489 -14.216816 30.644209 -345.05344 0 1836700 -345.05351 -345.05351 -1.5644407 -4.8703717 3.6267835 -3.449734 -345.05351 0 1836800 -345.05352 -345.05352 2.1037095 0.62537998 4.4731983 1.2125502 -345.05352 0 1836900 -345.05352 -345.05352 -0.21959813 -0.45670217 0.52336378 -0.72545599 -345.05352 0 1837000 -345.05352 -345.05352 -0.00021073705 0.025997733 -0.0099148042 -0.01671514 -345.05352 0 1837066 -345.05352 -345.05352 0.0069228901 0.001531519 0.0047438607 0.014493291 -345.05352 0 Loop time of 10.1627 on 1 procs for 473 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -345.053304521 -345.053516122 -345.053516122 Force two-norm initial, final = 0.229679 2.49988e-05 Force max component initial, final = 0.214625 1.77718e-05 Final line search alpha, max atom move = 1 1.77718e-05 Iterations, force evaluations = 473 946 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.7964 | 8.7964 | 8.7964 | 0.0 | 86.56 Neigh | 0.4834 | 0.4834 | 0.4834 | 0.0 | 4.76 Comm | 0.36462 | 0.36462 | 0.36462 | 0.0 | 3.59 Output | 0.00021029 | 0.00021029 | 0.00021029 | 0.0 | 0.00 Modify | 0.00097227 | 0.00097227 | 0.00097227 | 0.0 | 0.01 Other | | 0.5171 | | | 5.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5886 ave 5886 max 5886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 36054 ave 36054 max 36054 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 36054 Ave neighs/atom = 310.81 Neighbor list builds = 66 Dangerous builds = 35 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1837066 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1837066 -345.03592 -345.03592 13.522455 -507.03224 457.58998 90.009625 -345.03592 0 1837100 -345.03622 -345.03622 9.7325752 27.400355 1.8421428 -0.04477241 -345.03622 0 1837200 -345.03623 -345.03623 -1.8080207 -2.4214342 -1.5682331 -1.4343949 -345.03623 0 1837300 -345.03623 -345.03623 0.28513822 0.97964175 0.67170812 -0.7959352 -345.03623 0 1837400 -345.03623 -345.03623 -0.029303051 -0.07973832 -0.052512101 0.044341267 -345.03623 0 1837494 -345.03623 -345.03623 0.011149654 -0.018294016 0.021987431 0.029755547 -345.03623 0 Loop time of 9.09107 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 = -345.035916634 -345.036226617 -345.036226617 Force two-norm initial, final = 0.845954 5.78493e-05 Force max component initial, final = 0.621673 3.64821e-05 Final line search alpha, max atom move = 1 3.64821e-05 Iterations, force evaluations = 428 856 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.1631 | 8.1631 | 8.1631 | 0.0 | 89.79 Neigh | 0.2466 | 0.2466 | 0.2466 | 0.0 | 2.71 Comm | 0.29879 | 0.29879 | 0.29879 | 0.0 | 3.29 Output | 0.00014591 | 0.00014591 | 0.00014591 | 0.0 | 0.00 Modify | 0.00091934 | 0.00091934 | 0.00091934 | 0.0 | 0.01 Other | | 0.3815 | | | 4.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5886 ave 5886 max 5886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 36054 ave 36054 max 36054 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 36054 Ave neighs/atom = 310.81 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 : 1837494 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1837494 -344.99382 -344.99382 86.064645 -499.84804 450.10809 307.93388 -344.99382 0 1837500 -344.99437 -344.99437 -20.537438 56.878747 -110.04517 -8.4458855 -344.99437 0 1837600 -344.99458 -344.99458 -5.9347646 -2.7635207 -21.386152 6.3453787 -344.99458 0 1837700 -344.99458 -344.99458 -0.81099005 -0.59428526 -1.7242798 -0.11440508 -344.99458 0 1837800 -344.99458 -344.99458 -0.021908441 -0.04364978 0.1507234 -0.17279894 -344.99458 0 1837900 -344.99458 -344.99458 0.0076800918 0.011779873 -9.7846719e-05 0.01135825 -344.99458 0 1838000 -344.99458 -344.99458 0.00038014246 0.0021170392 -0.00054764149 -0.00042897033 -344.99458 0 1838051 -344.99458 -344.99458 -0.0003062886 -0.0017476456 -0.00038617228 0.0012149521 -344.99458 0 Loop time of 11.9188 on 1 procs for 557 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -344.993818426 -344.994582901 -344.994582901 Force two-norm initial, final = 0.913165 2.87949e-06 Force max component initial, final = 0.612872 2.14379e-06 Final line search alpha, max atom move = 1 2.14379e-06 Iterations, force evaluations = 557 1114 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.735 | 10.735 | 10.735 | 0.0 | 90.06 Neigh | 0.4219 | 0.4219 | 0.4219 | 0.0 | 3.54 Comm | 0.24358 | 0.24358 | 0.24358 | 0.0 | 2.04 Output | 0.00024772 | 0.00024772 | 0.00024772 | 0.0 | 0.00 Modify | 0.0011699 | 0.0011699 | 0.0011699 | 0.0 | 0.01 Other | | 0.5173 | | | 4.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5887 ave 5887 max 5887 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 36054 ave 36054 max 36054 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 36054 Ave neighs/atom = 310.81 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 : 1838051 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1838051 -344.93759 -344.93759 91.270804 -496.99411 407.9613 362.84522 -344.93759 0 1838100 -344.93865 -344.93865 0.41336957 5.501762 -14.142872 9.881219 -344.93865 0 1838200 -344.93869 -344.93869 1.4290973 1.2790463 0.73897481 2.2692707 -344.93869 0 1838300 -344.93869 -344.93869 -0.82004305 -0.38809808 -1.0351348 -1.0368963 -344.93869 0 1838400 -344.93869 -344.93869 0.069990016 -0.01011322 0.11884409 0.10123918 -344.93869 0 1838500 -344.93869 -344.93869 0.07912268 0.062538242 0.10218022 0.072649582 -344.93869 0 1838600 -344.93869 -344.93869 -0.059314683 -0.12354391 -0.06974848 0.015348346 -344.93869 0 1838700 -344.93869 -344.93869 -0.013768587 0.0087314641 0.01937969 -0.069416913 -344.93869 0 1838800 -344.93869 -344.93869 -0.079318719 -0.10100387 -0.099770539 -0.037181749 -344.93869 0 1838900 -344.93869 -344.93869 -0.0017699724 -0.006685287 0.0016193172 -0.00024394747 -344.93869 0 1839000 -344.93869 -344.93869 -3.2110236e-05 -0.00014260164 -0.00013542942 0.00018170035 -344.93869 0 1839100 -344.93869 -344.93869 6.7729098e-05 3.6378323e-05 3.4115011e-05 0.00013269396 -344.93869 0 1839200 -344.93869 -344.93869 -1.0852648e-07 -1.3559286e-07 -9.0976868e-08 -9.9009728e-08 -344.93869 0 1839248 -344.93869 -344.93869 -3.1196808e-10 3.3982847e-10 1.7438778e-08 -1.871451e-08 -344.93869 0 Loop time of 25.1086 on 1 procs for 1197 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -344.937593405 -344.938689421 -344.938689421 Force two-norm initial, final = 0.915812 3.81964e-11 Force max component initial, final = 0.609424 2.29462e-11 Final line search alpha, max atom move = 1 2.29462e-11 Iterations, force evaluations = 1197 2394 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.042 | 23.042 | 23.042 | 0.0 | 91.77 Neigh | 0.33658 | 0.33658 | 0.33658 | 0.0 | 1.34 Comm | 0.4628 | 0.4628 | 0.4628 | 0.0 | 1.84 Output | 0.00043845 | 0.00043845 | 0.00043845 | 0.0 | 0.00 Modify | 0.039215 | 0.039215 | 0.039215 | 0.0 | 0.16 Other | | 1.228 | | | 4.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5887 ave 5887 max 5887 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 36014 ave 36014 max 36014 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 36014 Ave neighs/atom = 310.466 Neighbor list builds = 70 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 : 1839248 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1839248 -344.8772 -344.8772 95.202295 -452.4308 345.52324 392.51445 -344.8772 0 1839300 -344.87831 -344.87831 -22.509815 8.7556359 -72.888939 -3.3961431 -344.87831 0 1839400 -344.87837 -344.87837 -3.115427 -1.9330306 -4.5421652 -2.8710853 -344.87837 0 1839500 -344.87837 -344.87837 0.042384548 0.055419704 -0.079922462 0.1516564 -344.87837 0 1839600 -344.87837 -344.87837 -0.018977862 -0.040058469 -0.042749676 0.02587456 -344.87837 0 1839608 -344.87837 -344.87837 -0.0057665651 0.033929424 -0.016679075 -0.034550044 -344.87837 0 Loop time of 7.98224 on 1 procs for 360 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -344.877199394 -344.878366639 -344.878366639 Force two-norm initial, final = 0.860879 0.000105285 Force max component initial, final = 0.554835 4.23638e-05 Final line search alpha, max atom move = 0.5 2.11819e-05 Iterations, force evaluations = 360 720 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.0278 | 7.0278 | 7.0278 | 0.0 | 88.04 Neigh | 0.47427 | 0.47427 | 0.47427 | 0.0 | 5.94 Comm | 0.16662 | 0.16662 | 0.16662 | 0.0 | 2.09 Output | 0.00016308 | 0.00016308 | 0.00016308 | 0.0 | 0.00 Modify | 0.00078702 | 0.00078702 | 0.00078702 | 0.0 | 0.01 Other | | 0.3126 | | | 3.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5888 ave 5888 max 5888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35986 ave 35986 max 35986 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35986 Ave neighs/atom = 310.224 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 : 1839608 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1839608 -344.82089 -344.82089 91.501864 -389.85403 284.71669 379.64293 -344.82089 0 1839700 -344.82188 -344.82188 -5.0258059 -7.9251622 -2.0297653 -5.1224904 -344.82188 0 1839800 -344.8219 -344.8219 -4.3331944 -5.1278876 -3.2381581 -4.6335376 -344.8219 0 1839900 -344.8219 -344.8219 -0.18170198 -0.33979334 -0.2592946 0.053982011 -344.8219 0 1840000 -344.8219 -344.8219 0.12942449 0.016201187 0.17042608 0.20164621 -344.8219 0 1840100 -344.8219 -344.8219 0.024966911 0.074576859 0.015240385 -0.01491651 -344.8219 0 1840200 -344.8219 -344.8219 0.029742418 -0.030703131 0.024878249 0.095052134 -344.8219 0 1840300 -344.8219 -344.8219 0.044300245 0.099390241 0.072338818 -0.038828323 -344.8219 0 1840400 -344.8219 -344.8219 0.01230296 -0.039285701 0.015467366 0.060727216 -344.8219 0 1840500 -344.8219 -344.8219 0.005723576 -0.01808843 0.0032367326 0.032022425 -344.8219 0 1840600 -344.8219 -344.8219 0.0038342422 -0.0087969571 -0.0026587559 0.02295844 -344.8219 0 1840700 -344.8219 -344.8219 5.9145612e-05 -0.0028426007 -0.0011441528 0.0041641903 -344.8219 0 1840800 -344.8219 -344.8219 5.2336501e-05 3.7730086e-05 9.5131408e-05 2.4148009e-05 -344.8219 0 1840809 -344.8219 -344.8219 -2.0750611e-05 2.3858498e-05 -4.2827544e-05 -4.3282788e-05 -344.8219 0 Loop time of 25.5279 on 1 procs for 1201 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -344.820886158 -344.82189706 -344.82189706 Force two-norm initial, final = 0.765863 8.08072e-08 Force max component initial, final = 0.478112 5.30769e-08 Final line search alpha, max atom move = 1 5.30769e-08 Iterations, force evaluations = 1201 2402 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.098 | 23.098 | 23.098 | 0.0 | 90.48 Neigh | 0.628 | 0.628 | 0.628 | 0.0 | 2.46 Comm | 0.56261 | 0.56261 | 0.56261 | 0.0 | 2.20 Output | 0.00045609 | 0.00045609 | 0.00045609 | 0.0 | 0.00 Modify | 0.0025055 | 0.0025055 | 0.0025055 | 0.0 | 0.01 Other | | 1.236 | | | 4.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5889 ave 5889 max 5889 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35918 ave 35918 max 35918 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35918 Ave neighs/atom = 309.638 Neighbor list builds = 96 Dangerous builds = 52 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1840809 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1840809 -344.77508 -344.77508 78.47361 -300.58572 220.96837 315.03818 -344.77508 0 1840900 -344.77576 -344.77576 -4.5458403 2.9870895 -14.715028 -1.9095823 -344.77576 0 1841000 -344.77576 -344.77576 -1.0608225 -1.3401395 -2.2243439 0.382016 -344.77576 0 1841100 -344.77576 -344.77576 0.058940765 -0.12451576 0.25104807 0.050289982 -344.77576 0 1841200 -344.77576 -344.77576 0.0034801745 -0.012268507 0.024360032 -0.0016510015 -344.77576 0 1841300 -344.77576 -344.77576 -0.0018475321 -0.012595385 -0.00064661349 0.0076994021 -344.77576 0 1841307 -344.77576 -344.77576 0.00049325079 -0.0055789198 -0.00074664331 0.0078053154 -344.77576 0 Loop time of 10.5302 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 = -344.775084404 -344.775758682 -344.775758682 Force two-norm initial, final = 0.60961 1.18236e-05 Force max component initial, final = 0.386393 9.57258e-06 Final line search alpha, max atom move = 1 9.57258e-06 Iterations, force evaluations = 498 996 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.5767 | 9.5767 | 9.5767 | 0.0 | 90.95 Neigh | 0.28267 | 0.28267 | 0.28267 | 0.0 | 2.68 Comm | 0.22964 | 0.22964 | 0.22964 | 0.0 | 2.18 Output | 0.0001924 | 0.0001924 | 0.0001924 | 0.0 | 0.00 Modify | 0.0010769 | 0.0010769 | 0.0010769 | 0.0 | 0.01 Other | | 0.4399 | | | 4.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5889 ave 5889 max 5889 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35894 ave 35894 max 35894 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35894 Ave neighs/atom = 309.431 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 : 1841307 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1841307 -344.74401 -344.74401 57.871291 -189.41659 146.25586 216.7746 -344.74401 0 1841400 -344.74433 -344.74433 0.31799377 1.5577277 0.16658689 -0.77033331 -344.74433 0 1841500 -344.74433 -344.74433 0.42153637 0.83873929 0.99175756 -0.56588773 -344.74433 0 1841600 -344.74433 -344.74433 -0.35854986 -0.65806237 -0.23340056 -0.18418666 -344.74433 0 1841700 -344.74433 -344.74433 -0.0026442674 -0.070206562 0.091462972 -0.029189212 -344.74433 0 1841800 -344.74433 -344.74433 0.046738811 0.05823319 0.021157348 0.060825896 -344.74433 0 1841900 -344.74433 -344.74433 0.074255968 0.10661538 0.082129302 0.034023222 -344.74433 0 1842000 -344.74433 -344.74433 0.00033862585 0.012896411 -0.012197317 0.00031678369 -344.74433 0 1842100 -344.74433 -344.74433 0.0043825935 0.0040202807 0.0035398403 0.0055876596 -344.74433 0 1842187 -344.74433 -344.74433 -1.0615524e-05 -1.140408e-05 -8.5067124e-06 -1.193578e-05 -344.74433 0 Loop time of 18.5328 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 = -344.744011772 -344.744330272 -344.744330272 Force two-norm initial, final = 0.403742 3.89999e-08 Force max component initial, final = 0.265895 1.46398e-08 Final line search alpha, max atom move = 1 1.46398e-08 Iterations, force evaluations = 880 1760 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.915 | 16.915 | 16.915 | 0.0 | 91.27 Neigh | 0.32897 | 0.32897 | 0.32897 | 0.0 | 1.78 Comm | 0.33014 | 0.33014 | 0.33014 | 0.0 | 1.78 Output | 0.00029612 | 0.00029612 | 0.00029612 | 0.0 | 0.00 Modify | 0.022273 | 0.022273 | 0.022273 | 0.0 | 0.12 Other | | 0.9358 | | | 5.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5889 ave 5889 max 5889 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35850 ave 35850 max 35850 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35850 Ave neighs/atom = 309.052 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 : 1842187 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1842187 -344.73018 -344.73018 24.246991 -82.439683 59.828185 95.35247 -344.73018 0 1842200 -344.73023 -344.73023 2.8800622 2.3256137 3.5749044 2.7396683 -344.73023 0 1842300 -344.73025 -344.73025 -0.90459009 -5.3278791 0.38208698 2.2320218 -344.73025 0 1842400 -344.73025 -344.73025 0.0047289629 -0.76879592 -0.31743371 1.1004165 -344.73025 0 1842500 -344.73025 -344.73025 -0.2521641 -0.23210324 -0.53807347 0.013684425 -344.73025 0 1842600 -344.73025 -344.73025 -0.15751998 -0.12791997 -0.43098767 0.086347709 -344.73025 0 1842700 -344.73025 -344.73025 -0.072749835 -0.14670881 0.079359916 -0.15090061 -344.73025 0 1842800 -344.73025 -344.73025 -0.045163938 -0.037458433 -0.044378718 -0.053654665 -344.73025 0 1842900 -344.73025 -344.73025 -0.034541145 -0.036482124 -0.030299044 -0.036842268 -344.73025 0 1843000 -344.73025 -344.73025 -2.6364418e-06 3.4409553e-05 -6.6051172e-05 2.3732293e-05 -344.73025 0 1843082 -344.73025 -344.73025 -8.5035459e-08 7.9268454e-07 9.9621891e-07 -2.0440098e-06 -344.73025 0 Loop time of 18.756 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 = -344.730179299 -344.730247855 -344.730247855 Force two-norm initial, final = 0.175041 3.19273e-09 Force max component initial, final = 0.116966 2.50728e-09 Final line search alpha, max atom move = 1 2.50728e-09 Iterations, force evaluations = 895 1790 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.082 | 17.082 | 17.082 | 0.0 | 91.08 Neigh | 0.19302 | 0.19302 | 0.19302 | 0.0 | 1.03 Comm | 0.3711 | 0.3711 | 0.3711 | 0.0 | 1.98 Output | 0.0003674 | 0.0003674 | 0.0003674 | 0.0 | 0.00 Modify | 0.022361 | 0.022361 | 0.022361 | 0.0 | 0.12 Other | | 1.087 | | | 5.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5889 ave 5889 max 5889 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35850 ave 35850 max 35850 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35850 Ave neighs/atom = 309.052 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 : 1843082 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1843082 -344.7348 -344.7348 -9.4754632 25.224929 -14.401394 -39.249925 -344.7348 0 1843100 -344.73481 -344.73481 -1.9658044 -6.3238373 -4.790029 5.2164531 -344.73481 0 1843200 -344.73481 -344.73481 0.057716759 0.78698736 -0.55772964 -0.056107451 -344.73481 0 1843300 -344.73481 -344.73481 0.51054045 0.57330945 0.46720183 0.49111008 -344.73481 0 1843400 -344.73481 -344.73481 -0.24054661 -0.25690783 -0.13376599 -0.33096602 -344.73481 0 1843500 -344.73481 -344.73481 0.14841803 0.085867847 0.1788748 0.18051145 -344.73481 0 1843600 -344.73481 -344.73481 0.1087576 0.21430394 0.20868997 -0.096721096 -344.73481 0 1843700 -344.73481 -344.73481 -0.025492856 -0.052867483 0.11492724 -0.13853833 -344.73481 0 1843800 -344.73481 -344.73481 -0.014431259 -0.0092655514 -0.010724413 -0.023303814 -344.73481 0 1843900 -344.73481 -344.73481 -0.0047091223 -0.0086381553 -0.0062677602 0.00077854863 -344.73481 0 1844000 -344.73481 -344.73481 -6.987196e-07 1.7522522e-06 -2.9858307e-06 -8.6258023e-07 -344.73481 0 1844100 -344.73481 -344.73481 5.5081569e-09 2.7786355e-09 -1.3332775e-08 2.707861e-08 -344.73481 0 1844177 -344.73481 -344.73481 6.3130001e-09 3.5838739e-09 8.5900393e-09 6.765087e-09 -344.73481 0 Loop time of 22.851 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 = -344.734798102 -344.734814628 -344.734814628 Force two-norm initial, final = 0.0622256 1.80953e-11 Force max component initial, final = 0.0481478 1.05374e-11 Final line search alpha, max atom move = 1 1.05374e-11 Iterations, force evaluations = 1095 2190 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.067 | 21.067 | 21.067 | 0.0 | 92.19 Neigh | 0.13027 | 0.13027 | 0.13027 | 0.0 | 0.57 Comm | 0.4199 | 0.4199 | 0.4199 | 0.0 | 1.84 Output | 0.00050879 | 0.00050879 | 0.00050879 | 0.0 | 0.00 Modify | 0.0026798 | 0.0026798 | 0.0026798 | 0.0 | 0.01 Other | | 1.23 | | | 5.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5889 ave 5889 max 5889 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35850 ave 35850 max 35850 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35850 Ave neighs/atom = 309.052 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 : 1844177 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1844177 -344.75749 -344.75749 -46.499926 128.32593 -93.8701 -173.95561 -344.75749 0 1844200 -344.75765 -344.75765 0.54105532 -11.230337 6.7360745 6.1174285 -344.75765 0 1844300 -344.75767 -344.75767 -1.1995772 4.8535372 -4.4215042 -4.0307646 -344.75767 0 1844400 -344.75767 -344.75767 -0.46143888 -0.41958268 -0.39836117 -0.56637281 -344.75767 0 1844500 -344.75767 -344.75767 -0.064894045 -0.21423123 0.0093209187 0.010228172 -344.75767 0 1844600 -344.75767 -344.75767 -0.020323639 -0.079837935 0.046533558 -0.02766654 -344.75767 0 1844700 -344.75767 -344.75767 -0.00029796623 -0.062311232 0.062511241 -0.0010939079 -344.75767 0 1844800 -344.75767 -344.75767 0.012871925 -0.033369518 0.064730885 0.0072544072 -344.75767 0 1844900 -344.75767 -344.75767 -0.0051341726 -0.032072415 0.026751821 -0.010081925 -344.75767 0 1844992 -344.75767 -344.75767 -4.500767e-05 -4.5421003e-05 -4.1283003e-05 -4.8319005e-05 -344.75767 0 Loop time of 17.2744 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 = -344.757494903 -344.757673042 -344.757673042 Force two-norm initial, final = 0.294549 1.16905e-07 Force max component initial, final = 0.213389 5.92741e-08 Final line search alpha, max atom move = 1 5.92741e-08 Iterations, force evaluations = 815 1630 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.607 | 15.607 | 15.607 | 0.0 | 90.35 Neigh | 0.31984 | 0.31984 | 0.31984 | 0.0 | 1.85 Comm | 0.23369 | 0.23369 | 0.23369 | 0.0 | 1.35 Output | 0.00032473 | 0.00032473 | 0.00032473 | 0.0 | 0.00 Modify | 0.0017941 | 0.0017941 | 0.0017941 | 0.0 | 0.01 Other | | 1.112 | | | 6.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5889 ave 5889 max 5889 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35858 ave 35858 max 35858 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35858 Ave neighs/atom = 309.121 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 : 1844992 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1844992 -344.79659 -344.79659 -63.178279 240.23369 -169.81353 -259.955 -344.79659 0 1845000 -344.79691 -344.79691 -6.3857632 -30.697543 -8.5521307 20.092385 -344.79691 0 1845100 -344.79705 -344.79705 0.99990764 0.007469435 2.2032812 0.78897226 -344.79705 0 1845200 -344.79706 -344.79706 0.54289553 1.4580031 0.79395209 -0.62326862 -344.79706 0 1845300 -344.79706 -344.79706 -0.0040256618 0.0089677139 -0.025380293 0.0043355932 -344.79706 0 1845400 -344.79706 -344.79706 -0.050859495 0.0063970356 -0.029201978 -0.12977354 -344.79706 0 1845500 -344.79706 -344.79706 -0.023797244 -0.027633847 -0.038973589 -0.004784295 -344.79706 0 1845600 -344.79706 -344.79706 -0.045592773 -0.074342597 -0.058501488 -0.0039342337 -344.79706 0 1845700 -344.79706 -344.79706 7.4660901e-05 0.0023117628 -0.0090407542 0.0069529742 -344.79706 0 1845800 -344.79706 -344.79706 -1.3776872e-07 -4.694469e-07 6.1099668e-07 -5.5485595e-07 -344.79706 0 1845900 -344.79706 -344.79706 -5.5318255e-08 -6.5216097e-08 -1.2348116e-07 2.2742496e-08 -344.79706 0 1845967 -344.79706 -344.79706 -1.4659971e-09 -6.9060309e-10 3.7689087e-10 -4.0842791e-09 -344.79706 0 Loop time of 20.5544 on 1 procs for 975 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -344.796589682 -344.797056855 -344.797056855 Force two-norm initial, final = 0.490585 6.98147e-12 Force max component initial, final = 0.318868 5.01016e-12 Final line search alpha, max atom move = 1 5.01016e-12 Iterations, force evaluations = 975 1950 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.707 | 18.707 | 18.707 | 0.0 | 91.01 Neigh | 0.35062 | 0.35062 | 0.35062 | 0.0 | 1.71 Comm | 0.40578 | 0.40578 | 0.40578 | 0.0 | 1.97 Output | 0.020729 | 0.020729 | 0.020729 | 0.0 | 0.10 Modify | 0.0022092 | 0.0022092 | 0.0022092 | 0.0 | 0.01 Other | | 1.068 | | | 5.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5880 ave 5880 max 5880 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35870 ave 35870 max 35870 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35870 Ave neighs/atom = 309.224 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 : 1845967 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1845967 -344.84867 -344.84867 -80.140532 344.86914 -237.22466 -348.06608 -344.84867 0 1846000 -344.84942 -344.84942 -77.176687 -105.20378 -72.376613 -53.949671 -344.84942 0 1846100 -344.8495 -344.8495 -4.0688674 2.5714044 -9.4244921 -5.3535143 -344.8495 0 1846200 -344.8495 -344.8495 1.3962538 0.61024204 0.42060238 3.1579169 -344.8495 0 1846300 -344.8495 -344.8495 0.31394705 0.14902711 0.16960305 0.62321097 -344.8495 0 1846400 -344.8495 -344.8495 -0.025926572 0.075825114 -0.13042908 -0.023175747 -344.8495 0 1846500 -344.8495 -344.8495 -0.058666899 0.044896325 -0.1351178 -0.085779226 -344.8495 0 1846600 -344.8495 -344.8495 -0.027985326 0.017325963 -0.038588046 -0.062693896 -344.8495 0 1846700 -344.8495 -344.8495 -0.0050617098 0.0020451739 -0.012989457 -0.0042408467 -344.8495 0 1846800 -344.8495 -344.8495 -6.079435e-06 -9.0529942e-05 8.3410378e-05 -1.1118741e-05 -344.8495 0 1846900 -344.8495 -344.8495 -1.3583723e-08 -8.1427907e-08 -2.1177503e-08 6.1854241e-08 -344.8495 0 1846971 -344.8495 -344.8495 -1.4773895e-09 -1.896222e-09 1.5244401e-09 -4.0603867e-09 -344.8495 0 Loop time of 21.2567 on 1 procs for 1004 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -344.848668387 -344.849498585 -344.849498585 Force two-norm initial, final = 0.678997 8.04122e-12 Force max component initial, final = 0.426919 4.98065e-12 Final line search alpha, max atom move = 1 4.98065e-12 Iterations, force evaluations = 1004 2008 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.341 | 19.341 | 19.341 | 0.0 | 90.99 Neigh | 0.52294 | 0.52294 | 0.52294 | 0.0 | 2.46 Comm | 0.43851 | 0.43851 | 0.43851 | 0.0 | 2.06 Output | 0.020765 | 0.020765 | 0.020765 | 0.0 | 0.10 Modify | 0.0022743 | 0.0022743 | 0.0022743 | 0.0 | 0.01 Other | | 0.9308 | | | 4.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5879 ave 5879 max 5879 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35854 ave 35854 max 35854 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35854 Ave neighs/atom = 309.086 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 : 1846971 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1846971 -344.9087 -344.9087 -88.494312 420.10923 -302.19634 -383.39583 -344.9087 0 1847000 -344.90974 -344.90974 -16.257505 16.29309 -14.38156 -50.684046 -344.90974 0 1847100 -344.90981 -344.90981 -2.3611512 0.06481043 1.2455995 -8.3938636 -344.90981 0 1847200 -344.90982 -344.90982 0.93002384 0.21132177 -0.15537355 2.7341233 -344.90982 0 1847300 -344.90982 -344.90982 -0.98474566 -0.54957906 -0.71327338 -1.6913846 -344.90982 0 1847400 -344.90982 -344.90982 -0.40071279 -0.59967533 -0.36739425 -0.2350688 -344.90982 0 1847500 -344.90982 -344.90982 -0.025213932 0.038698498 -0.081645064 -0.032695229 -344.90982 0 1847600 -344.90982 -344.90982 0.012405722 -0.0029376681 0.039337427 0.00081740741 -344.90982 0 1847662 -344.90982 -344.90982 -0.0091493248 0.0036264755 -0.012928328 -0.018146122 -344.90982 0 Loop time of 15.4593 on 1 procs for 691 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -344.90869987 -344.909817349 -344.909817349 Force two-norm initial, final = 0.802279 3.23453e-05 Force max component initial, final = 0.51524 2.22587e-05 Final line search alpha, max atom move = 1 2.22587e-05 Iterations, force evaluations = 691 1382 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.394 | 13.394 | 13.394 | 0.0 | 86.64 Neigh | 1.0253 | 1.0253 | 1.0253 | 0.0 | 6.63 Comm | 0.2765 | 0.2765 | 0.2765 | 0.0 | 1.79 Output | 0.00032973 | 0.00032973 | 0.00032973 | 0.0 | 0.00 Modify | 0.0017333 | 0.0017333 | 0.0017333 | 0.0 | 0.01 Other | | 0.7614 | | | 4.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5878 ave 5878 max 5878 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35866 ave 35866 max 35866 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35866 Ave neighs/atom = 309.19 Neighbor list builds = 152 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 : 1847662 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1847662 -344.96935 -344.96935 -90.783633 477.73801 -366.02072 -384.06819 -344.96935 0 1847700 -344.97044 -344.97044 -1.5987282 -9.963337 -8.4716834 13.638836 -344.97044 0 1847800 -344.9705 -344.9705 1.7282426 3.2304752 0.18798613 1.7662664 -344.9705 0 1847900 -344.97051 -344.97051 0.16632653 1.0376321 0.45699177 -0.9956443 -344.97051 0 1848000 -344.97051 -344.97051 0.19217721 0.1386836 0.23082747 0.20702056 -344.97051 0 1848100 -344.97051 -344.97051 -0.076710222 -0.13864467 -0.020746325 -0.070739675 -344.97051 0 1848200 -344.97051 -344.97051 -0.055426139 -0.032942951 -0.12998967 -0.0033457918 -344.97051 0 1848300 -344.97051 -344.97051 -0.03313656 -0.050248516 0.0040688797 -0.053230044 -344.97051 0 1848400 -344.97051 -344.97051 -0.0051591517 -0.0080268136 -0.010277598 0.0028269565 -344.97051 0 1848500 -344.97051 -344.97051 -0.0001478236 -0.00014685435 -0.00019779752 -9.8818932e-05 -344.97051 0 1848600 -344.97051 -344.97051 -4.0037476e-07 -6.5979646e-07 -2.0298365e-07 -3.3834417e-07 -344.97051 0 1848700 -344.97051 -344.97051 2.0799048e-08 7.7582196e-08 -5.2086979e-09 -9.976353e-09 -344.97051 0 1848719 -344.97051 -344.97051 5.1015279e-09 3.8524193e-09 6.4569566e-09 4.9952079e-09 -344.97051 0 Loop time of 22.3263 on 1 procs for 1057 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -344.969349847 -344.970505404 -344.970505404 Force two-norm initial, final = 0.886888 1.40672e-11 Force max component initial, final = 0.585898 7.92005e-12 Final line search alpha, max atom move = 1 7.92005e-12 Iterations, force evaluations = 1057 2114 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.354 | 20.354 | 20.354 | 0.0 | 91.17 Neigh | 0.46233 | 0.46233 | 0.46233 | 0.0 | 2.07 Comm | 0.40991 | 0.40991 | 0.40991 | 0.0 | 1.84 Output | 0.0004518 | 0.0004518 | 0.0004518 | 0.0 | 0.00 Modify | 0.0022457 | 0.0022457 | 0.0022457 | 0.0 | 0.01 Other | | 1.097 | | | 4.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5878 ave 5878 max 5878 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35874 ave 35874 max 35874 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35874 Ave neighs/atom = 309.259 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 : 1848719 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1848719 -345.02126 -345.02126 -86.289426 492.4281 -418.11648 -333.1799 -345.02126 0 1848800 -345.02218 -345.02218 5.4161187 17.07245 9.2286305 -10.052724 -345.02218 0 1848900 -345.02219 -345.02219 1.5306317 -0.79927424 0.38719066 5.0039787 -345.02219 0 1849000 -345.02219 -345.02219 -1.004962 -0.11748525 -1.39548 -1.5019208 -345.02219 0 1849100 -345.02219 -345.02219 -0.34062634 -0.68394763 -0.40400735 0.066075961 -345.02219 0 1849200 -345.02219 -345.02219 0.027727187 0.11114497 0.039655672 -0.067619078 -345.02219 0 1849300 -345.02219 -345.02219 -0.013463592 -0.0098700742 -0.0071938755 -0.023326826 -345.02219 0 1849400 -345.02219 -345.02219 -0.0015938528 -0.0020974953 -0.0031989457 0.00051488265 -345.02219 0 1849500 -345.02219 -345.02219 -3.4133494e-06 -3.3835334e-06 -3.5368931e-06 -3.3196218e-06 -345.02219 0 1849600 -345.02219 -345.02219 5.1818276e-08 5.9275901e-08 1.1668498e-08 8.451043e-08 -345.02219 0 1849628 -345.02219 -345.02219 8.9695005e-09 2.5013464e-08 -7.610444e-09 9.5054819e-09 -345.02219 0 Loop time of 19.469 on 1 procs for 909 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -345.021260288 -345.022193815 -345.022193815 Force two-norm initial, final = 0.899589 3.43036e-11 Force max component initial, final = 0.603859 3.06599e-11 Final line search alpha, max atom move = 1 3.06599e-11 Iterations, force evaluations = 909 1818 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.332 | 17.332 | 17.332 | 0.0 | 89.02 Neigh | 0.78591 | 0.78591 | 0.78591 | 0.0 | 4.04 Comm | 0.36159 | 0.36159 | 0.36159 | 0.0 | 1.86 Output | 0.00033188 | 0.00033188 | 0.00033188 | 0.0 | 0.00 Modify | 0.0018995 | 0.0018995 | 0.0018995 | 0.0 | 0.01 Other | | 0.9872 | | | 5.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5878 ave 5878 max 5878 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35878 ave 35878 max 35878 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35878 Ave neighs/atom = 309.293 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 : 1849628 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1849628 -345.05384 -345.05384 -52.000146 497.00984 -445.65239 -207.35789 -345.05384 0 1849700 -345.05434 -345.05434 0.24905219 2.9009634 -1.9265303 -0.22727649 -345.05434 0 1849800 -345.05434 -345.05434 -0.5560985 1.1576557 -3.0553801 0.22942889 -345.05434 0 1849900 -345.05434 -345.05434 -0.2001531 -0.217589 0.092752893 -0.47562319 -345.05434 0 1850000 -345.05435 -345.05435 -0.088926194 -0.18229783 -0.24334073 0.15885998 -345.05435 0 1850100 -345.05435 -345.05435 0.10166594 0.11921499 0.14846548 0.037317358 -345.05435 0 1850200 -345.05435 -345.05435 -0.10425425 -0.082547988 -0.11113972 -0.11907503 -345.05435 0 1850300 -345.05435 -345.05435 0.036951477 0.016248031 0.023344206 0.071262194 -345.05435 0 1850400 -345.05435 -345.05435 2.1870336e-06 -0.00025187802 -0.00041033846 0.00066877758 -345.05435 0 1850500 -345.05435 -345.05435 3.7214075e-06 4.4420013e-06 3.8497884e-06 2.8724329e-06 -345.05435 0 1850523 -345.05435 -345.05435 -2.1817714e-07 3.601841e-07 3.5774751e-07 -1.372463e-06 -345.05435 0 Loop time of 18.8319 on 1 procs for 895 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -345.053837454 -345.054345142 -345.054345142 Force two-norm initial, final = 0.860626 1.83107e-09 Force max component initial, final = 0.609426 1.68298e-09 Final line search alpha, max atom move = 1 1.68298e-09 Iterations, force evaluations = 895 1790 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.155 | 17.155 | 17.155 | 0.0 | 91.10 Neigh | 0.36612 | 0.36612 | 0.36612 | 0.0 | 1.94 Comm | 0.31279 | 0.31279 | 0.31279 | 0.0 | 1.66 Output | 0.00033808 | 0.00033808 | 0.00033808 | 0.0 | 0.00 Modify | 0.0019658 | 0.0019658 | 0.0019658 | 0.0 | 0.01 Other | | 0.9954 | | | 5.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5878 ave 5878 max 5878 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35878 ave 35878 max 35878 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35878 Ave neighs/atom = 309.293 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 : 1850523 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1850523 -345.05653 -345.05653 0.85045683 475.13273 -458.5245 -14.056861 -345.05653 0 1850600 -345.05676 -345.05676 -3.4961367 -2.833618 -2.1838284 -5.4709635 -345.05676 0 1850700 -345.05676 -345.05676 -0.16169139 -0.31329225 -0.13384402 -0.037937887 -345.05676 0 1850800 -345.05676 -345.05676 -0.1028686 -0.29571774 -0.15490804 0.14201999 -345.05676 0 1850900 -345.05676 -345.05676 -0.14291733 -0.87002491 -0.039579593 0.48085251 -345.05676 0 1851000 -345.05676 -345.05676 -0.010992598 -0.021398199 0.05700384 -0.068583436 -345.05676 0 1851100 -345.05676 -345.05676 -0.007369447 -0.013318797 -0.0039254454 -0.0048640985 -345.05676 0 1851200 -345.05676 -345.05676 1.6418008e-07 -7.3005297e-05 1.9056959e-06 7.1592141e-05 -345.05676 0 1851300 -345.05676 -345.05676 -9.3269176e-08 -6.1434583e-08 -1.1880799e-07 -9.9564952e-08 -345.05676 0 1851400 -345.05676 -345.05676 -3.8159137e-10 1.280818e-08 -8.8526921e-09 -5.1002623e-09 -345.05676 0 1851419 -345.05676 -345.05676 1.3051597e-09 2.0879948e-09 1.447663e-10 1.6827181e-09 -345.05676 0 Loop time of 18.5804 on 1 procs for 896 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -345.056533413 -345.056761063 -345.056761063 Force two-norm initial, final = 0.810149 5.74305e-12 Force max component initial, final = 0.58257 2.55923e-12 Final line search alpha, max atom move = 1 2.55923e-12 Iterations, force evaluations = 896 1792 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.062 | 17.062 | 17.062 | 0.0 | 91.83 Neigh | 0.11232 | 0.11232 | 0.11232 | 0.0 | 0.60 Comm | 0.35814 | 0.35814 | 0.35814 | 0.0 | 1.93 Output | 0.00041604 | 0.00041604 | 0.00041604 | 0.0 | 0.00 Modify | 0.0022066 | 0.0022066 | 0.0022066 | 0.0 | 0.01 Other | | 1.045 | | | 5.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5869 ave 5869 max 5869 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35878 ave 35878 max 35878 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35878 Ave neighs/atom = 309.293 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 : 1851419 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1851419 -345.02082 -345.02082 56.637811 390.6784 -455.0292 234.26423 -345.02082 0 1851500 -345.02137 -345.02137 -8.572339 -5.1492786 -9.8526818 -10.715057 -345.02137 0 1851600 -345.02138 -345.02138 1.5776929 -0.2201492 1.0486717 3.9045562 -345.02138 0 1851700 -345.02138 -345.02138 5.5433792 6.4514826 4.0293627 6.1492925 -345.02138 0 1851800 -345.02138 -345.02138 -0.043316304 0.077079454 -0.14372575 -0.063302619 -345.02138 0 1851900 -345.02138 -345.02138 -0.13505362 -0.16216935 -0.1135523 -0.12943922 -345.02138 0 1852000 -345.02138 -345.02138 -0.01315697 -0.071000067 0.026215782 0.0053133758 -345.02138 0 1852100 -345.02138 -345.02138 -0.049821943 -0.038201075 0.0090510694 -0.12031582 -345.02138 0 1852200 -345.02138 -345.02138 0.041552495 0.059437327 -0.048556201 0.11377636 -345.02138 0 1852300 -345.02138 -345.02138 -0.0010404091 -0.0019472965 -0.00070758271 -0.00046634798 -345.02138 0 1852400 -345.02138 -345.02138 8.6548133e-06 6.2139429e-05 -4.0180185e-06 -3.2156971e-05 -345.02138 0 1852432 -345.02138 -345.02138 -6.7225567e-07 5.1813391e-06 -2.6828937e-06 -4.5152124e-06 -345.02138 0 Loop time of 21.3365 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 = -345.020819748 -345.021378202 -345.021378202 Force two-norm initial, final = 0.794614 9.43383e-09 Force max component initial, final = 0.557921 6.35155e-09 Final line search alpha, max atom move = 1 6.35155e-09 Iterations, force evaluations = 1013 2026 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.193 | 19.193 | 19.193 | 0.0 | 89.95 Neigh | 0.38654 | 0.38654 | 0.38654 | 0.0 | 1.81 Comm | 0.54057 | 0.54057 | 0.54057 | 0.0 | 2.53 Output | 0.000422 | 0.000422 | 0.000422 | 0.0 | 0.00 Modify | 0.0023932 | 0.0023932 | 0.0023932 | 0.0 | 0.01 Other | | 1.214 | | | 5.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5878 ave 5878 max 5878 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35878 ave 35878 max 35878 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35878 Ave neighs/atom = 309.293 Neighbor list builds = 63 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 : 1852432 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1852432 -344.94239 -344.94239 126.81735 287.9298 -426.90772 519.42997 -344.94239 0 1852500 -344.94423 -344.94423 -1.8816559 -6.9485458 -10.348547 11.652125 -344.94423 0 1852600 -344.94429 -344.94429 0.98020809 0.61796421 0.51631783 1.8063422 -344.94429 0 1852700 -344.94429 -344.94429 -0.9980201 -1.6731692 -2.1435675 0.82267633 -344.94429 0 1852800 -344.94429 -344.94429 0.29623042 0.016953521 0.55739982 0.31433791 -344.94429 0 1852900 -344.94429 -344.94429 -0.048853283 0.097098908 -0.089301285 -0.15435747 -344.94429 0 1853000 -344.94429 -344.94429 0.025185547 0.027553927 0.037090269 0.010912445 -344.94429 0 1853100 -344.94429 -344.94429 -5.0150965e-07 -4.9366955e-05 3.5497632e-06 4.4312663e-05 -344.94429 0 1853200 -344.94429 -344.94429 2.2424089e-07 6.6816742e-07 -2.3283358e-07 2.3738882e-07 -344.94429 0 1853300 -344.94429 -344.94429 2.1667111e-09 1.5871897e-08 -8.1192019e-09 -1.2525621e-09 -344.94429 0 1853400 -344.94429 -344.94429 2.2867249e-09 1.6335264e-09 1.6370299e-09 3.5896185e-09 -344.94429 0 1853437 -344.94429 -344.94429 1.6373711e-09 2.0136398e-09 1.7760895e-09 1.122384e-09 -344.94429 0 Loop time of 21.2393 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 = -344.942390822 -344.944286778 -344.944286778 Force two-norm initial, final = 0.917237 4.77432e-12 Force max component initial, final = 0.636918 2.46898e-12 Final line search alpha, max atom move = 1 2.46898e-12 Iterations, force evaluations = 1005 2010 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.207 | 19.207 | 19.207 | 0.0 | 90.43 Neigh | 0.50513 | 0.50513 | 0.50513 | 0.0 | 2.38 Comm | 0.43069 | 0.43069 | 0.43069 | 0.0 | 2.03 Output | 0.00042343 | 0.00042343 | 0.00042343 | 0.0 | 0.00 Modify | 0.0023899 | 0.0023899 | 0.0023899 | 0.0 | 0.01 Other | | 1.094 | | | 5.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5879 ave 5879 max 5879 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35874 ave 35874 max 35874 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35874 Ave neighs/atom = 309.259 Neighbor list builds = 75 Dangerous builds = 42 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1853437 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1853437 -344.82294 -344.82294 189.83284 147.29742 -378.0413 800.24239 -344.82294 0 1853500 -344.82694 -344.82694 6.7409703 -20.11395 15.213689 25.123171 -344.82694 0 1853600 -344.82709 -344.82709 -1.7451909 -2.6926501 -0.27333146 -2.269591 -344.82709 0 1853700 -344.8271 -344.8271 -1.2461642 -0.015603346 -3.5999811 -0.1229081 -344.8271 0 1853800 -344.8271 -344.8271 -0.025731703 -0.39893262 0.14144024 0.18029727 -344.8271 0 1853900 -344.8271 -344.8271 0.011409944 0.03476106 0.021740057 -0.022271284 -344.8271 0 1854000 -344.8271 -344.8271 -5.329621e-05 0.00011931955 0.00079311144 -0.0010723196 -344.8271 0 1854100 -344.8271 -344.8271 -3.7216702e-05 -3.721409e-05 -8.3802115e-06 -6.6055804e-05 -344.8271 0 1854200 -344.8271 -344.8271 -9.6322797e-07 -4.4093564e-06 2.4150148e-06 -8.9534225e-07 -344.8271 0 1854218 -344.8271 -344.8271 -1.3233864e-08 -2.266904e-07 8.1102182e-08 1.0588663e-07 -344.8271 0 Loop time of 16.9273 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 = -344.822943002 -344.82709687 -344.82709687 Force two-norm initial, final = 1.13902 4.03854e-10 Force max component initial, final = 0.981367 2.78039e-10 Final line search alpha, max atom move = 1 2.78039e-10 Iterations, force evaluations = 781 1562 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.227 | 15.227 | 15.227 | 0.0 | 89.96 Neigh | 0.75456 | 0.75456 | 0.75456 | 0.0 | 4.46 Comm | 0.27784 | 0.27784 | 0.27784 | 0.0 | 1.64 Output | 0.00036311 | 0.00036311 | 0.00036311 | 0.0 | 0.00 Modify | 0.0018611 | 0.0018611 | 0.0018611 | 0.0 | 0.01 Other | | 0.6657 | | | 3.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5880 ave 5880 max 5880 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35882 ave 35882 max 35882 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35882 Ave neighs/atom = 309.328 Neighbor list builds = 114 Dangerous builds = 67 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1854218 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1854218 -344.66983 -344.66983 251.66494 18.008299 -328.15663 1065.1432 -344.66983 0 1854300 -344.67665 -344.67665 -9.4803009 -52.301778 4.9647892 18.896086 -344.67665 0 1854400 -344.67674 -344.67674 -3.2450422 -0.32964098 -5.4709063 -3.9345792 -344.67674 0 1854500 -344.67674 -344.67674 1.3605251 0.71512233 0.66665544 2.6997976 -344.67674 0 1854600 -344.67674 -344.67674 -2.8186851 -2.8516501 -1.1439111 -4.4604942 -344.67674 0 1854700 -344.67674 -344.67674 0.020926995 0.02312526 0.010616695 0.02903903 -344.67674 0 1854800 -344.67674 -344.67674 0.0027618938 0.0069663685 0.0073759803 -0.0060566676 -344.67674 0 1854900 -344.67674 -344.67674 -0.00037563488 -0.00082902362 0.00014654759 -0.00044442861 -344.67674 0 1854973 -344.67674 -344.67674 -3.9874238e-08 5.9644743e-07 4.2934194e-07 -1.1454121e-06 -344.67674 0 Loop time of 16.4947 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 = -344.669832991 -344.676744218 -344.676744218 Force two-norm initial, final = 1.42023 4.87793e-09 Force max component initial, final = 1.30647 1.40462e-09 Final line search alpha, max atom move = 1 1.40462e-09 Iterations, force evaluations = 755 1510 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.416 | 14.416 | 14.416 | 0.0 | 87.40 Neigh | 0.80458 | 0.80458 | 0.80458 | 0.0 | 4.88 Comm | 0.32585 | 0.32585 | 0.32585 | 0.0 | 1.98 Output | 0.020753 | 0.020753 | 0.020753 | 0.0 | 0.13 Modify | 0.001832 | 0.001832 | 0.001832 | 0.0 | 0.01 Other | | 0.9256 | | | 5.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5881 ave 5881 max 5881 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35866 ave 35866 max 35866 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35866 Ave neighs/atom = 309.19 Neighbor list builds = 126 Dangerous builds = 72 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1854973 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1854973 -344.4941 -344.4941 297.25008 -98.314339 -273.42346 1263.488 -344.4941 0 1855000 -344.50264 -344.50264 42.372195 65.102085 137.156 -75.141495 -344.50264 0 1855100 -344.50341 -344.50341 -21.662875 -27.598715 -11.4449 -25.945008 -344.50341 0 1855200 -344.50344 -344.50344 -1.8689909 -1.2541698 -0.73007217 -3.6227307 -344.50344 0 1855300 -344.50344 -344.50344 0.30678021 -0.28997432 -1.4377467 2.6480616 -344.50344 0 1855400 -344.50344 -344.50344 -0.34534703 -0.25059388 -0.65399186 -0.13145535 -344.50344 0 1855500 -344.50344 -344.50344 -0.17239897 -0.08702323 0.017311665 -0.44748535 -344.50344 0 1855600 -344.50344 -344.50344 -0.097111031 -0.017943857 -0.052990523 -0.22039871 -344.50344 0 1855700 -344.50344 -344.50344 0.07237579 0.094296869 -0.048558311 0.17138881 -344.50344 0 1855800 -344.50344 -344.50344 0.00014475097 0.0082519589 -0.0068403637 -0.00097734226 -344.50344 0 1855900 -344.50344 -344.50344 -0.0009222412 -0.011553894 -0.0052098396 0.01399701 -344.50344 0 1856000 -344.50344 -344.50344 0.00041806321 0.0001542903 0.00015458816 0.00094531116 -344.50344 0 1856100 -344.50344 -344.50344 2.8744659e-08 -1.657201e-08 -2.0709232e-08 1.2351522e-07 -344.50344 0 1856120 -344.50344 -344.50344 -3.6652201e-09 -5.3987781e-08 2.8060016e-08 1.4932104e-08 -344.50344 0 Loop time of 24.7091 on 1 procs for 1147 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -344.49409638 -344.503442312 -344.503442312 Force two-norm initial, final = 1.65319 2.76298e-10 Force max component initial, final = 1.55016 6.62676e-11 Final line search alpha, max atom move = 1 6.62676e-11 Iterations, force evaluations = 1147 2294 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.959 | 21.959 | 21.959 | 0.0 | 88.87 Neigh | 0.97472 | 0.97472 | 0.97472 | 0.0 | 3.94 Comm | 0.4089 | 0.4089 | 0.4089 | 0.0 | 1.65 Output | 0.00049901 | 0.00049901 | 0.00049901 | 0.0 | 0.00 Modify | 0.063759 | 0.063759 | 0.063759 | 0.0 | 0.26 Other | | 1.302 | | | 5.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5890 ave 5890 max 5890 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35850 ave 35850 max 35850 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35850 Ave neighs/atom = 309.052 Neighbor list builds = 146 Dangerous builds = 98 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1856120 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1856120 -344.30727 -344.30727 331.12923 -185.43919 -213.32522 1392.1521 -344.30727 0 1856200 -344.31795 -344.31795 -43.746389 -41.703961 -95.424694 5.8894886 -344.31795 0 1856300 -344.31813 -344.31813 -7.5602256 -3.9618564 -10.907149 -7.8116712 -344.31813 0 1856400 -344.31813 -344.31813 -0.93440525 -0.79645782 0.90828165 -2.9150396 -344.31813 0 1856500 -344.31813 -344.31813 0.03963064 -0.060115746 -0.088994526 0.26800219 -344.31813 0 1856600 -344.31813 -344.31813 -0.034749347 -0.039444821 -0.038336157 -0.026467062 -344.31813 0 1856700 -344.31813 -344.31813 -8.5179672e-05 0.00016200345 0.00017888753 -0.00059643 -344.31813 0 1856800 -344.31813 -344.31813 1.1157036e-05 1.3767695e-05 1.3201701e-05 6.5017125e-06 -344.31813 0 1856900 -344.31813 -344.31813 9.9404394e-08 2.0397459e-08 2.4168427e-07 3.613145e-08 -344.31813 0 1856947 -344.31813 -344.31813 1.4962242e-08 -3.0379455e-08 1.0376696e-07 -2.8500775e-08 -344.31813 0 Loop time of 17.782 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 = -344.307272606 -344.318133346 -344.318133346 Force two-norm initial, final = 1.81063 1.38293e-10 Force max component initial, final = 1.70856 1.274e-10 Final line search alpha, max atom move = 1 1.274e-10 Iterations, force evaluations = 827 1654 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.961 | 15.961 | 15.961 | 0.0 | 89.76 Neigh | 0.73326 | 0.73326 | 0.73326 | 0.0 | 4.12 Comm | 0.23503 | 0.23503 | 0.23503 | 0.0 | 1.32 Output | 0.00033736 | 0.00033736 | 0.00033736 | 0.0 | 0.00 Modify | 0.02235 | 0.02235 | 0.02235 | 0.0 | 0.13 Other | | 0.8296 | | | 4.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5890 ave 5890 max 5890 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35807 ave 35807 max 35807 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35807 Ave neighs/atom = 308.681 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 : 1856947 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1856947 -344.11952 -344.11952 332.69364 -260.92365 -165.78732 1424.7919 -344.11952 0 1857000 -344.13015 -344.13015 49.460264 89.67896 119.86666 -61.164826 -344.13015 0 1857100 -344.13064 -344.13064 -9.0272951 -5.232216 -19.372733 -2.4769359 -344.13064 0 1857200 -344.13066 -344.13066 -0.87436708 -2.4861263 0.38514928 -0.52212417 -344.13066 0 1857300 -344.13067 -344.13067 2.5003224 1.5755582 3.8064689 2.1189401 -344.13067 0 1857400 -344.13067 -344.13067 -0.14047751 0.23660302 0.036418488 -0.69445405 -344.13067 0 1857500 -344.13067 -344.13067 -0.011610843 -0.12375599 -0.050781039 0.1397045 -344.13067 0 1857600 -344.13067 -344.13067 -0.031768317 -0.045419145 -0.03630891 -0.013576896 -344.13067 0 1857700 -344.13067 -344.13067 -0.0046187626 -0.027158145 -0.031431437 0.044733294 -344.13067 0 1857800 -344.13067 -344.13067 -0.00018835793 -0.00070247687 0.00020360578 -6.6202708e-05 -344.13067 0 1857900 -344.13067 -344.13067 -5.042383e-07 -1.3520929e-06 9.3354772e-08 -2.5397679e-07 -344.13067 0 1857919 -344.13067 -344.13067 2.123959e-06 -1.6105979e-06 7.0218039e-06 9.6067095e-07 -344.13067 0 Loop time of 21.4184 on 1 procs for 972 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -344.119524051 -344.130668167 -344.130668167 Force two-norm initial, final = 1.85794 9.12517e-09 Force max component initial, final = 1.74925 8.62395e-09 Final line search alpha, max atom move = 1 8.62395e-09 Iterations, force evaluations = 972 1944 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.674 | 18.674 | 18.674 | 0.0 | 87.19 Neigh | 1.2784 | 1.2784 | 1.2784 | 0.0 | 5.97 Comm | 0.41422 | 0.41422 | 0.41422 | 0.0 | 1.93 Output | 0.00042224 | 0.00042224 | 0.00042224 | 0.0 | 0.00 Modify | 0.0023248 | 0.0023248 | 0.0023248 | 0.0 | 0.01 Other | | 1.049 | | | 4.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5890 ave 5890 max 5890 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35775 ave 35775 max 35775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35775 Ave neighs/atom = 308.405 Neighbor list builds = 190 Dangerous builds = 125 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1857919 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1857919 -343.93913 -343.93913 318.34264 -307.50689 -134.9897 1397.5245 -343.93913 0 1858000 -343.94944 -343.94944 44.505133 34.498673 69.088145 29.928581 -343.94944 0 1858100 -343.94959 -343.94959 4.2771535 1.6606466 4.1496578 7.0211562 -343.94959 0 1858200 -343.94959 -343.94959 0.87413342 0.28549512 1.5211317 0.81577342 -343.94959 0 1858300 -343.9496 -343.9496 -0.79230169 -0.082695133 -0.55792185 -1.7362881 -343.9496 0 1858400 -343.9496 -343.9496 -0.0097678446 0.044656324 -0.19950411 0.12554425 -343.9496 0 1858500 -343.9496 -343.9496 0.013350534 0.040015735 -0.11128228 0.11131815 -343.9496 0 1858600 -343.9496 -343.9496 -0.003475124 -0.004280961 -0.016010471 0.0098660605 -343.9496 0 1858700 -343.9496 -343.9496 -0.0013257183 -0.00068439459 -0.00069211992 -0.0026006404 -343.9496 0 1858712 -343.9496 -343.9496 0.00048338734 0.000492683 0.00047448931 0.0004829897 -343.9496 0 Loop time of 17.0503 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 = -343.939131718 -343.949595604 -343.949595604 Force two-norm initial, final = 1.83026 1.03943e-06 Force max component initial, final = 1.71643 6.05471e-07 Final line search alpha, max atom move = 1 6.05471e-07 Iterations, force evaluations = 793 1586 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.123 | 15.123 | 15.123 | 0.0 | 88.70 Neigh | 0.67952 | 0.67952 | 0.67952 | 0.0 | 3.99 Comm | 0.36675 | 0.36675 | 0.36675 | 0.0 | 2.15 Output | 0.00035501 | 0.00035501 | 0.00035501 | 0.0 | 0.00 Modify | 0.022188 | 0.022188 | 0.022188 | 0.0 | 0.13 Other | | 0.8586 | | | 5.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5890 ave 5890 max 5890 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35751 ave 35751 max 35751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35751 Ave neighs/atom = 308.198 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 : 1858712 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1858712 -343.77238 -343.77238 299.79375 -321.14068 -97.542532 1318.0645 -343.77238 0 1858800 -343.78137 -343.78137 -25.743872 -36.877629 -38.174475 -2.1795122 -343.78137 0 1858900 -343.78147 -343.78147 3.8334776 3.2298033 3.9647923 4.3058373 -343.78147 0 1859000 -343.78147 -343.78147 -1.6470058 0.10969268 0.35077169 -5.4014817 -343.78147 0 1859100 -343.78148 -343.78148 1.9718415 2.7176675 3.5077376 -0.30988071 -343.78148 0 1859200 -343.78148 -343.78148 0.3765039 0.47513261 0.60018021 0.054198873 -343.78148 0 1859300 -343.78148 -343.78148 0.0015038975 0.0013717425 0.0016886803 0.0014512696 -343.78148 0 1859400 -343.78148 -343.78148 4.7892652e-06 4.4453378e-06 -8.1230374e-05 9.1152832e-05 -343.78148 0 1859401 -343.78148 -343.78148 -0.0002185179 0.00020062234 -0.00042378407 -0.00043239198 -343.78148 0 Loop time of 15.0295 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 = -343.772376604 -343.781476357 -343.781476357 Force two-norm initial, final = 1.73078 7.87104e-07 Force max component initial, final = 1.61946 5.31194e-07 Final line search alpha, max atom move = 1 5.31194e-07 Iterations, force evaluations = 689 1378 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.004 | 13.004 | 13.004 | 0.0 | 86.52 Neigh | 0.80523 | 0.80523 | 0.80523 | 0.0 | 5.36 Comm | 0.28437 | 0.28437 | 0.28437 | 0.0 | 1.89 Output | 0.00029922 | 0.00029922 | 0.00029922 | 0.0 | 0.00 Modify | 0.017932 | 0.017932 | 0.017932 | 0.0 | 0.12 Other | | 0.9175 | | | 6.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5890 ave 5890 max 5890 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35747 ave 35747 max 35747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35747 Ave neighs/atom = 308.164 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 : 1859401 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1859401 -343.62379 -343.62379 264.8164 -325.00278 -73.262318 1192.7143 -343.62379 0 1859500 -343.63111 -343.63111 -21.687623 -31.988395 -18.078061 -14.996415 -343.63111 0 1859600 -343.63112 -343.63112 -1.9209567 -1.8667905 -1.3916185 -2.5044611 -343.63112 0 1859700 -343.63112 -343.63112 0.75463526 -0.27025156 2.643966 -0.10980868 -343.63112 0 1859800 -343.63112 -343.63112 0.069358843 0.021293953 -0.060238596 0.24702117 -343.63112 0 1859900 -343.63112 -343.63112 0.010034286 -0.0034170474 0.0048612314 0.028658675 -343.63112 0 1859972 -343.63112 -343.63112 0.01066581 0.0008630789 0.012462367 0.018671985 -343.63112 0 Loop time of 12.2521 on 1 procs for 571 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.62379058 -343.631122218 -343.631122218 Force two-norm initial, final = 1.57459 2.78851e-05 Force max component initial, final = 1.46599 2.29475e-05 Final line search alpha, max atom move = 1 2.29475e-05 Iterations, force evaluations = 571 1142 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.795 | 10.795 | 10.795 | 0.0 | 88.11 Neigh | 0.47588 | 0.47588 | 0.47588 | 0.0 | 3.88 Comm | 0.26438 | 0.26438 | 0.26438 | 0.0 | 2.16 Output | 0.00020623 | 0.00020623 | 0.00020623 | 0.0 | 0.00 Modify | 0.0013249 | 0.0013249 | 0.0013249 | 0.0 | 0.01 Other | | 0.7154 | | | 5.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5881 ave 5881 max 5881 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35720 ave 35720 max 35720 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35720 Ave neighs/atom = 307.931 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 : 1859972 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1859972 -343.49616 -343.49616 240.45096 -275.38899 -46.24285 1042.9847 -343.49616 0 1860000 -343.50127 -343.50127 -28.93752 -181.68024 54.365668 40.502016 -343.50127 0 1860100 -343.50167 -343.50167 -2.4323189 -1.7755435 -4.6598465 -0.86156677 -343.50167 0 1860200 -343.50168 -343.50168 -2.7870643 -1.9468458 -2.9626128 -3.4517342 -343.50168 0 1860300 -343.50168 -343.50168 0.25907724 1.1257063 1.9159372 -2.2644118 -343.50168 0 1860400 -343.50168 -343.50168 -0.0062114272 -0.22890641 -0.6543918 0.86466392 -343.50168 0 1860500 -343.50168 -343.50168 -0.019051754 0.03616246 0.12998435 -0.22330207 -343.50168 0 1860564 -343.50168 -343.50168 0.00031552262 -0.0085919718 0.0059072304 0.0036313093 -343.50168 0 Loop time of 12.8978 on 1 procs for 592 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.496156407 -343.501679085 -343.501679085 Force two-norm initial, final = 1.37246 1.54147e-05 Force max component initial, final = 1.28239 1.05689e-05 Final line search alpha, max atom move = 1 1.05689e-05 Iterations, force evaluations = 592 1184 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.231 | 11.231 | 11.231 | 0.0 | 87.08 Neigh | 0.57534 | 0.57534 | 0.57534 | 0.0 | 4.46 Comm | 0.25994 | 0.25994 | 0.25994 | 0.0 | 2.02 Output | 0.00025487 | 0.00025487 | 0.00025487 | 0.0 | 0.00 Modify | 0.0013814 | 0.0013814 | 0.0013814 | 0.0 | 0.01 Other | | 0.8294 | | | 6.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5880 ave 5880 max 5880 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35735 ave 35735 max 35735 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35735 Ave neighs/atom = 308.06 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 : 1860564 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1860564 -343.39133 -343.39133 201.04292 -231.43379 -30.432413 864.99496 -343.39133 0 1860600 -343.39488 -343.39488 -13.160819 -15.134782 -7.707655 -16.64002 -343.39488 0 1860700 -343.3951 -343.3951 -3.4319001 -6.5476742 -3.5130314 -0.23499486 -343.3951 0 1860800 -343.3951 -343.3951 -0.99834892 -0.67782216 1.1443582 -3.4615828 -343.3951 0 1860900 -343.3951 -343.3951 0.063305745 -0.29861933 0.057209881 0.43132668 -343.3951 0 1861000 -343.3951 -343.3951 0.084152814 -0.043508503 0.22924071 0.06672624 -343.3951 0 1861100 -343.3951 -343.3951 -0.0085665899 -0.014461251 -0.0045704901 -0.0066680289 -343.3951 0 1861200 -343.3951 -343.3951 0.0013810338 -0.00024636762 -5.4485437e-06 0.0043949176 -343.3951 0 1861228 -343.3951 -343.3951 -0.014735811 -0.0089188275 -0.013849806 -0.0214388 -343.3951 0 Loop time of 14.442 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 = -343.391328054 -343.395101885 -343.395101885 Force two-norm initial, final = 1.13852 3.43847e-05 Force max component initial, final = 1.06387 2.63666e-05 Final line search alpha, max atom move = 1 2.63666e-05 Iterations, force evaluations = 664 1328 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.85 | 12.85 | 12.85 | 0.0 | 88.98 Neigh | 0.73787 | 0.73787 | 0.73787 | 0.0 | 5.11 Comm | 0.18042 | 0.18042 | 0.18042 | 0.0 | 1.25 Output | 0.00029302 | 0.00029302 | 0.00029302 | 0.0 | 0.00 Modify | 0.021898 | 0.021898 | 0.021898 | 0.0 | 0.15 Other | | 0.6516 | | | 4.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5878 ave 5878 max 5878 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35738 ave 35738 max 35738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35738 Ave neighs/atom = 308.086 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 : 1861228 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1861228 -343.31035 -343.31035 158.83193 -179.53354 -19.69491 675.72423 -343.31035 0 1861300 -343.31258 -343.31258 7.1765393 26.677084 -6.7857704 1.6383044 -343.31258 0 1861400 -343.31263 -343.31263 -1.0158465 -0.91507963 -0.33274112 -1.7997188 -343.31263 0 1861500 -343.31263 -343.31263 -0.97118384 -1.4437837 0.44142771 -1.9111956 -343.31263 0 1861600 -343.31264 -343.31264 0.18272869 0.34104156 0.2907878 -0.083643286 -343.31264 0 1861700 -343.31264 -343.31264 -1.2572565 -1.2219839 -2.2515881 -0.29819744 -343.31264 0 1861800 -343.31264 -343.31264 -0.18139557 -0.036174064 -0.038956825 -0.46905584 -343.31264 0 1861900 -343.31264 -343.31264 -0.01925277 0.0031129241 -0.019337897 -0.041533336 -343.31264 0 1862000 -343.31264 -343.31264 1.3852255e-05 -0.0018951131 0.00056217647 0.0013744934 -343.31264 0 1862025 -343.31264 -343.31264 -2.2579703e-05 -8.2175136e-05 0.00020253841 -0.00018810238 -343.31264 0 Loop time of 17.3637 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 = -343.310350214 -343.31263555 -343.31263555 Force two-norm initial, final = 0.888446 4.17945e-07 Force max component initial, final = 0.831306 2.49213e-07 Final line search alpha, max atom move = 1 2.49213e-07 Iterations, force evaluations = 797 1594 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.979 | 14.979 | 14.979 | 0.0 | 86.27 Neigh | 0.94876 | 0.94876 | 0.94876 | 0.0 | 5.46 Comm | 0.43872 | 0.43872 | 0.43872 | 0.0 | 2.53 Output | 0.00033379 | 0.00033379 | 0.00033379 | 0.0 | 0.00 Modify | 0.0018067 | 0.0018067 | 0.0018067 | 0.0 | 0.01 Other | | 0.9951 | | | 5.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5878 ave 5878 max 5878 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35766 ave 35766 max 35766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35766 Ave neighs/atom = 308.328 Neighbor list builds = 130 Dangerous builds = 72 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1862025 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1862025 -343.25396 -343.25396 108.36791 -126.25991 -11.835776 463.19941 -343.25396 0 1862100 -343.25506 -343.25506 -10.093381 -9.3547934 -23.265685 2.3403355 -343.25506 0 1862200 -343.25508 -343.25508 -0.79799092 2.9108589 1.9040896 -7.2089213 -343.25508 0 1862300 -343.25508 -343.25508 1.8428541 -0.33794686 3.4237675 2.4427416 -343.25508 0 1862400 -343.25508 -343.25508 0.3440912 0.64727294 -0.26738104 0.6523817 -343.25508 0 1862500 -343.25508 -343.25508 0.044959663 0.11133666 0.085447998 -0.061905668 -343.25508 0 1862600 -343.25508 -343.25508 0.019814287 0.0038219573 0.0085440416 0.047076862 -343.25508 0 1862700 -343.25508 -343.25508 0.037103461 0.099537212 0.045767846 -0.033994674 -343.25508 0 1862800 -343.25508 -343.25508 0.00082413218 0.0080878402 -0.018454123 0.01283868 -343.25508 0 1862900 -343.25508 -343.25508 0.00015778567 0.00027119966 7.3210956e-05 0.00012894638 -343.25508 0 1863000 -343.25508 -343.25508 9.4467394e-07 3.5427379e-06 1.0308481e-05 -1.1017197e-05 -343.25508 0 1863100 -343.25508 -343.25508 -1.9816744e-08 -1.1508276e-08 -1.5717278e-08 -3.2224679e-08 -343.25508 0 1863112 -343.25508 -343.25508 -3.4602897e-08 8.0767777e-08 1.0089611e-07 -2.8547258e-07 -343.25508 0 Loop time of 23.0833 on 1 procs for 1087 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.25395818 -343.255079316 -343.255079316 Force two-norm initial, final = 0.610684 3.87384e-10 Force max component initial, final = 0.56997 3.51269e-10 Final line search alpha, max atom move = 1 3.51269e-10 Iterations, force evaluations = 1087 2174 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.705 | 20.705 | 20.705 | 0.0 | 89.70 Neigh | 0.60081 | 0.60081 | 0.60081 | 0.0 | 2.60 Comm | 0.41277 | 0.41277 | 0.41277 | 0.0 | 1.79 Output | 0.00048113 | 0.00048113 | 0.00048113 | 0.0 | 0.00 Modify | 0.0025272 | 0.0025272 | 0.0025272 | 0.0 | 0.01 Other | | 1.362 | | | 5.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5878 ave 5878 max 5878 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35770 ave 35770 max 35770 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35770 Ave neighs/atom = 308.362 Neighbor list builds = 90 Dangerous builds = 54 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1863112 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1863112 -343.22252 -343.22252 61.303327 -74.28341 -3.3404631 261.53385 -343.22252 0 1863200 -343.22288 -343.22288 8.32114 0.414401 3.3542405 21.194778 -343.22288 0 1863300 -343.22289 -343.22289 -0.47256711 -0.23593979 -0.98333519 -0.19842636 -343.22289 0 1863400 -343.22289 -343.22289 -0.78766056 -0.57565836 -0.19843753 -1.5888858 -343.22289 0 1863500 -343.22289 -343.22289 -0.031654559 -0.14425511 -0.041032506 0.090323943 -343.22289 0 1863600 -343.22289 -343.22289 0.00096976229 0.001733956 -0.0056480987 0.0068234296 -343.22289 0 1863700 -343.22289 -343.22289 0.0010020342 0.0038905271 0.0015303582 -0.0024147829 -343.22289 0 1863800 -343.22289 -343.22289 1.7599091e-05 -0.00081649806 -0.00074704187 0.0016163372 -343.22289 0 1863839 -343.22289 -343.22289 0.00010806877 0.00011870579 9.6813681e-05 0.00010868682 -343.22289 0 Loop time of 15.6004 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 = -343.222516841 -343.222889888 -343.222889888 Force two-norm initial, final = 0.345877 4.0247e-07 Force max component initial, final = 0.321868 1.46108e-07 Final line search alpha, max atom move = 1 1.46108e-07 Iterations, force evaluations = 727 1454 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.029 | 14.029 | 14.029 | 0.0 | 89.93 Neigh | 0.58521 | 0.58521 | 0.58521 | 0.0 | 3.75 Comm | 0.22713 | 0.22713 | 0.22713 | 0.0 | 1.46 Output | 0.00030327 | 0.00030327 | 0.00030327 | 0.0 | 0.00 Modify | 0.0017121 | 0.0017121 | 0.0017121 | 0.0 | 0.01 Other | | 0.757 | | | 4.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5886 ave 5886 max 5886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35778 ave 35778 max 35778 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35778 Ave neighs/atom = 308.431 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 : 1863839 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1863839 -343.21613 -343.21613 5.8639329 -22.224966 -0.73360434 40.550369 -343.21613 0 1863900 -343.21616 -343.21616 0.54413827 1.4833668 -0.58037786 0.72942587 -343.21616 0 1864000 -343.21616 -343.21616 -0.39261939 -1.0128408 0.41445095 -0.57946834 -343.21616 0 1864100 -343.21616 -343.21616 0.077192372 0.14548488 -0.22559391 0.31168615 -343.21616 0 1864200 -343.21616 -343.21616 0.05380613 0.21557217 0.089619405 -0.14377319 -343.21616 0 1864300 -343.21616 -343.21616 0.038908019 0.039212758 0.09736093 -0.01984963 -343.21616 0 1864336 -343.21616 -343.21616 0.005205665 -0.01132988 -0.0031877921 0.030134667 -343.21616 0 Loop time of 10.2988 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 = -343.21613382 -343.216157746 -343.216157746 Force two-norm initial, final = 0.0619385 4.07821e-05 Force max component initial, final = 0.0499095 3.70897e-05 Final line search alpha, max atom move = 1 3.70897e-05 Iterations, force evaluations = 497 994 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.4134 | 9.4134 | 9.4134 | 0.0 | 91.40 Neigh | 0.049926 | 0.049926 | 0.049926 | 0.0 | 0.48 Comm | 0.17004 | 0.17004 | 0.17004 | 0.0 | 1.65 Output | 0.00021005 | 0.00021005 | 0.00021005 | 0.0 | 0.00 Modify | 0.021514 | 0.021514 | 0.021514 | 0.0 | 0.21 Other | | 0.6437 | | | 6.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5877 ave 5877 max 5877 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35790 ave 35790 max 35790 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35790 Ave neighs/atom = 308.534 Neighbor list builds = 8 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1864336 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1864336 -343.23469 -343.23469 -27.351668 41.104228 7.5212242 -130.68046 -343.23469 0 1864400 -343.23481 -343.23481 0.98134972 -0.48159229 2.5388457 0.88679575 -343.23481 0 1864500 -343.23482 -343.23482 3.0211637 2.8012212 4.9477561 1.3145139 -343.23482 0 1864600 -343.23482 -343.23482 -0.93305252 -1.3871025 -1.8093643 0.39730927 -343.23482 0 1864700 -343.23482 -343.23482 -0.030560817 0.026595662 -0.060975661 -0.057302452 -343.23482 0 1864800 -343.23482 -343.23482 -0.0026254116 0.0039441028 9.8644958e-05 -0.011918983 -343.23482 0 1864900 -343.23482 -343.23482 -0.00026713043 -0.00060932746 -0.00047807253 0.0002860087 -343.23482 0 1864981 -343.23482 -343.23482 -2.5780395e-05 3.833207e-06 -8.5865174e-06 -7.2587875e-05 -343.23482 0 Loop time of 13.6445 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 = -343.234689963 -343.234816894 -343.234816894 Force two-norm initial, final = 0.176626 9.03867e-08 Force max component initial, final = 0.160843 8.93428e-08 Final line search alpha, max atom move = 1 8.93428e-08 Iterations, force evaluations = 645 1290 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.318 | 12.318 | 12.318 | 0.0 | 90.28 Neigh | 0.31556 | 0.31556 | 0.31556 | 0.0 | 2.31 Comm | 0.30053 | 0.30053 | 0.30053 | 0.0 | 2.20 Output | 0.00028396 | 0.00028396 | 0.00028396 | 0.0 | 0.00 Modify | 0.0015426 | 0.0015426 | 0.0015426 | 0.0 | 0.01 Other | | 0.7087 | | | 5.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5877 ave 5877 max 5877 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35782 ave 35782 max 35782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35782 Ave neighs/atom = 308.466 Neighbor list builds = 44 Dangerous builds = 29 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1864981 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1864981 -343.2782 -343.2782 -74.749766 100.67773 10.19631 -335.12334 -343.2782 0 1865000 -343.27875 -343.27875 -0.10275257 -23.010868 -13.87501 36.57762 -343.27875 0 1865100 -343.27883 -343.27883 -0.86810874 3.1191744 -11.028739 5.305238 -343.27883 0 1865200 -343.27883 -343.27883 0.81508171 0.88725282 -0.040598028 1.5985903 -343.27883 0 1865300 -343.27883 -343.27883 0.26332922 0.74077816 1.2790911 -1.2298816 -343.27883 0 1865400 -343.27883 -343.27883 0.49776481 0.46526172 0.82147141 0.20656131 -343.27883 0 1865500 -343.27883 -343.27883 0.088590347 -0.048990429 0.03123514 0.28352633 -343.27883 0 1865600 -343.27883 -343.27883 -0.076155168 -0.086390862 -0.12537245 -0.016702193 -343.27883 0 1865700 -343.27883 -343.27883 -0.018429821 -0.063501672 -0.045631196 0.053843404 -343.27883 0 1865800 -343.27883 -343.27883 -4.1624124e-06 -0.0001643648 2.0366514e-05 0.00013151105 -343.27883 0 1865900 -343.27883 -343.27883 -4.7752518e-08 6.0770548e-07 -6.118803e-07 -1.3908274e-07 -343.27883 0 1865978 -343.27883 -343.27883 -1.447076e-07 -2.1958087e-07 -5.6143712e-08 -1.5839822e-07 -343.27883 0 Loop time of 21.1012 on 1 procs for 997 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.278202565 -343.278833532 -343.278833532 Force two-norm initial, final = 0.445647 3.52668e-10 Force max component initial, final = 0.412456 2.7021e-10 Final line search alpha, max atom move = 1 2.7021e-10 Iterations, force evaluations = 997 1994 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.188 | 19.188 | 19.188 | 0.0 | 90.93 Neigh | 0.39584 | 0.39584 | 0.39584 | 0.0 | 1.88 Comm | 0.39705 | 0.39705 | 0.39705 | 0.0 | 1.88 Output | 0.020767 | 0.020767 | 0.020767 | 0.0 | 0.10 Modify | 0.0020988 | 0.0020988 | 0.0020988 | 0.0 | 0.01 Other | | 1.098 | | | 5.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5861 ave 5861 max 5861 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35770 ave 35770 max 35770 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35770 Ave neighs/atom = 308.362 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 : 1865978 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1865978 -343.34632 -343.34632 -124.66576 151.65847 14.592264 -540.24802 -343.34632 0 1866000 -343.34769 -343.34769 -43.435048 -93.80517 -132.446 95.946029 -343.34769 0 1866100 -343.34787 -343.34787 5.8005791 -17.545808 8.8390969 26.108449 -343.34787 0 1866200 -343.34789 -343.34789 0.33117544 0.33950564 0.36849604 0.28552465 -343.34789 0 1866300 -343.34789 -343.34789 0.46581603 0.66435525 0.85721085 -0.12411802 -343.34789 0 1866400 -343.34789 -343.34789 0.097990582 0.039201417 0.032681503 0.22208883 -343.34789 0 1866500 -343.34789 -343.34789 0.031311654 -0.022016285 -0.020705173 0.13665642 -343.34789 0 1866600 -343.34789 -343.34789 0.02744925 0.10173212 0.028493751 -0.047878119 -343.34789 0 1866700 -343.34789 -343.34789 0.018837419 -0.0046639726 0.024873638 0.036302591 -343.34789 0 1866800 -343.34789 -343.34789 0.00020209386 0.00044304632 -0.0001342132 0.00029744846 -343.34789 0 1866857 -343.34789 -343.34789 -4.0603624e-05 -4.4760858e-05 -3.2001257e-05 -4.5048758e-05 -343.34789 0 Loop time of 19.3836 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 = -343.346324679 -343.347886796 -343.347886796 Force two-norm initial, final = 0.713137 9.67892e-08 Force max component initial, final = 0.664843 5.54398e-08 Final line search alpha, max atom move = 1 5.54398e-08 Iterations, force evaluations = 879 1758 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.946 | 16.946 | 16.946 | 0.0 | 87.43 Neigh | 1.2464 | 1.2464 | 1.2464 | 0.0 | 6.43 Comm | 0.27239 | 0.27239 | 0.27239 | 0.0 | 1.41 Output | 0.00034428 | 0.00034428 | 0.00034428 | 0.0 | 0.00 Modify | 0.0019407 | 0.0019407 | 0.0019407 | 0.0 | 0.01 Other | | 0.9163 | | | 4.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5871 ave 5871 max 5871 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35763 ave 35763 max 35763 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35763 Ave neighs/atom = 308.302 Neighbor list builds = 176 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 : 1866857 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1866857 -343.43883 -343.43883 -164.52453 199.64228 20.769868 -713.98575 -343.43883 0 1866900 -343.44145 -343.44145 -57.761828 -27.708699 -68.563067 -77.013717 -343.44145 0 1867000 -343.44162 -343.44162 10.88908 18.357056 6.2734835 8.0367018 -343.44162 0 1867100 -343.44162 -343.44162 -1.497215 -1.3148977 -0.52346496 -2.6532823 -343.44162 0 1867200 -343.44162 -343.44162 0.67047689 0.90119796 0.89896767 0.21126502 -343.44162 0 1867300 -343.44162 -343.44162 1.3589624 1.5727751 1.4750237 1.0290886 -343.44162 0 1867400 -343.44162 -343.44162 -0.0011731034 0.01538587 -0.0071513009 -0.011753879 -343.44162 0 1867500 -343.44162 -343.44162 0.0004939168 0.0029212995 0.0047767482 -0.0062162973 -343.44162 0 1867600 -343.44162 -343.44162 -5.4043017e-08 8.4229083e-06 3.2199982e-06 -1.1805036e-05 -343.44162 0 1867657 -343.44162 -343.44162 -4.8695269e-08 -5.234963e-08 -4.2603203e-08 -5.1132974e-08 -343.44162 0 Loop time of 17.151 on 1 procs for 800 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.438831063 -343.441624986 -343.441624986 Force two-norm initial, final = 0.942683 1.50809e-10 Force max component initial, final = 0.878494 6.43902e-11 Final line search alpha, max atom move = 1 6.43902e-11 Iterations, force evaluations = 800 1600 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.413 | 15.413 | 15.413 | 0.0 | 89.86 Neigh | 0.70894 | 0.70894 | 0.70894 | 0.0 | 4.13 Comm | 0.35491 | 0.35491 | 0.35491 | 0.0 | 2.07 Output | 0.00034881 | 0.00034881 | 0.00034881 | 0.0 | 0.00 Modify | 0.001688 | 0.001688 | 0.001688 | 0.0 | 0.01 Other | | 0.6725 | | | 3.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5872 ave 5872 max 5872 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35748 ave 35748 max 35748 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35748 Ave neighs/atom = 308.172 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 : 1867657 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1867657 -343.55476 -343.55476 -201.35237 245.51069 35.212718 -884.78052 -343.55476 0 1867700 -343.55883 -343.55883 -177.31124 -152.11153 -237.75642 -142.06576 -343.55883 0 1867800 -343.55909 -343.55909 4.1724248 -1.7436149 11.870715 2.3901743 -343.55909 0 1867900 -343.5591 -343.5591 -3.2784448 -4.790761 -3.2046072 -1.8399662 -343.5591 0 1868000 -343.5591 -343.5591 0.42868004 0.37641443 -0.050394644 0.96002035 -343.5591 0 1868100 -343.5591 -343.5591 0.1532104 0.24394409 0.012292922 0.20339418 -343.5591 0 1868200 -343.5591 -343.5591 0.003831656 0.032917805 -0.013422761 -0.0080000765 -343.5591 0 1868300 -343.5591 -343.5591 -0.0028809838 -0.0016057765 -0.0038482075 -0.0031889674 -343.5591 0 1868400 -343.5591 -343.5591 -0.0016641169 0.002086458 -0.0044626038 -0.0026162048 -343.5591 0 1868500 -343.5591 -343.5591 -1.4358569e-08 -1.9600169e-08 -1.7352218e-08 -6.1233193e-09 -343.5591 0 1868600 -343.5591 -343.5591 1.7383765e-08 1.8743955e-08 1.4211558e-08 1.9195783e-08 -343.5591 0 1868603 -343.5591 -343.5591 2.6917414e-09 6.3506177e-09 3.3430014e-09 -1.618395e-09 -343.5591 0 Loop time of 20.161 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 = -343.554761218 -343.559099792 -343.559099792 Force two-norm initial, final = 1.1676 1.24126e-11 Force max component initial, final = 1.08839 7.80877e-12 Final line search alpha, max atom move = 1 7.80877e-12 Iterations, force evaluations = 946 1892 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.094 | 18.094 | 18.094 | 0.0 | 89.75 Neigh | 0.63424 | 0.63424 | 0.63424 | 0.0 | 3.15 Comm | 0.45398 | 0.45398 | 0.45398 | 0.0 | 2.25 Output | 0.00038004 | 0.00038004 | 0.00038004 | 0.0 | 0.00 Modify | 0.0020015 | 0.0020015 | 0.0020015 | 0.0 | 0.01 Other | | 0.9768 | | | 4.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5881 ave 5881 max 5881 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35759 ave 35759 max 35759 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35759 Ave neighs/atom = 308.267 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 : 1868603 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1868603 -343.69262 -343.69262 -238.23778 270.49908 50.036056 -1035.2485 -343.69262 0 1868700 -343.69854 -343.69854 -8.7025444 -5.6835015 -21.569946 1.1458145 -343.69854 0 1868800 -343.69867 -343.69867 -2.0996661 -1.7016 -2.8281459 -1.7692524 -343.69867 0 1868900 -343.69867 -343.69867 -0.52954796 -1.1476218 -0.1264674 -0.31455468 -343.69867 0 1869000 -343.69867 -343.69867 0.061304113 -0.47204532 0.058761156 0.59719651 -343.69867 0 1869100 -343.69867 -343.69867 0.4469107 0.40770977 0.63349634 0.299526 -343.69867 0 1869200 -343.69867 -343.69867 -0.0089954674 -0.003022553 -0.017131351 -0.0068324982 -343.69867 0 1869293 -343.69867 -343.69867 0.00096053095 0.0012525468 0.0015421818 8.6864235e-05 -343.69867 0 Loop time of 15.0253 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 = -343.692623708 -343.698674908 -343.698674908 Force two-norm initial, final = 1.36141 2.44795e-06 Force max component initial, final = 1.27312 1.89603e-06 Final line search alpha, max atom move = 1 1.89603e-06 Iterations, force evaluations = 690 1380 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.524 | 13.524 | 13.524 | 0.0 | 90.01 Neigh | 0.64115 | 0.64115 | 0.64115 | 0.0 | 4.27 Comm | 0.27996 | 0.27996 | 0.27996 | 0.0 | 1.86 Output | 0.0002358 | 0.0002358 | 0.0002358 | 0.0 | 0.00 Modify | 0.0014656 | 0.0014656 | 0.0014656 | 0.0 | 0.01 Other | | 0.5782 | | | 3.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5881 ave 5881 max 5881 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35739 ave 35739 max 35739 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35739 Ave neighs/atom = 308.095 Neighbor list builds = 118 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 : 1869293 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1869293 -343.85014 -343.85014 -261.34954 299.28183 71.355393 -1154.6858 -343.85014 0 1869300 -343.85536 -343.85536 96.072522 65.983314 100.91758 121.31667 -343.85536 0 1869400 -343.85774 -343.85774 -7.1211706 -30.351652 -14.734791 23.722931 -343.85774 0 1869500 -343.85783 -343.85783 -0.80105402 -0.44270242 -0.45756209 -1.5028975 -343.85783 0 1869600 -343.85783 -343.85783 -0.61171399 -1.7118954 -0.88241382 0.75916729 -343.85783 0 1869700 -343.85783 -343.85783 -0.031416113 0.62112124 -0.43338453 -0.28198504 -343.85783 0 1869800 -343.85783 -343.85783 0.23939802 0.3647643 0.33559562 0.017834134 -343.85783 0 1869878 -343.85783 -343.85783 -0.0046999157 -0.011465026 0.0031100658 -0.0057447868 -343.85783 0 Loop time of 12.8333 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 = -343.850135177 -343.8578307 -343.8578307 Force two-norm initial, final = 1.51918 1.95781e-05 Force max component initial, final = 1.41952 1.40868e-05 Final line search alpha, max atom move = 1 1.40868e-05 Iterations, force evaluations = 585 1170 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.927 | 10.927 | 10.927 | 0.0 | 85.15 Neigh | 0.76831 | 0.76831 | 0.76831 | 0.0 | 5.99 Comm | 0.45316 | 0.45316 | 0.45316 | 0.0 | 3.53 Output | 0.00021219 | 0.00021219 | 0.00021219 | 0.0 | 0.00 Modify | 0.0012064 | 0.0012064 | 0.0012064 | 0.0 | 0.01 Other | | 0.6834 | | | 5.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5873 ave 5873 max 5873 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35770 ave 35770 max 35770 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35770 Ave neighs/atom = 308.362 Neighbor list builds = 126 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 : 1869878 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1869878 -344.02348 -344.02348 -283.24057 282.31238 102.22496 -1234.259 -344.02348 0 1869900 -344.03087 -344.03087 114.1517 195.33541 -30.888293 178.00797 -344.03087 0 1870000 -344.03258 -344.03258 -6.2225365 -0.079118196 -13.686684 -4.9018075 -344.03258 0 1870100 -344.03261 -344.03261 -0.88635298 -0.45326231 1.6646585 -3.8704551 -344.03261 0 1870200 -344.03261 -344.03261 1.9283124 0.6668771 1.2263724 3.8916876 -344.03261 0 1870300 -344.03261 -344.03261 1.9280612 3.8635788 1.6866904 0.23391429 -344.03261 0 1870400 -344.03261 -344.03261 -0.20270038 -0.096925595 -0.25458333 -0.25659222 -344.03261 0 1870500 -344.03261 -344.03261 0.00034617229 -0.0025196273 0.0059157677 -0.0023576235 -344.03261 0 1870600 -344.03261 -344.03261 4.8832733e-06 3.2328868e-05 4.0819271e-05 -5.8498319e-05 -344.03261 0 1870700 -344.03261 -344.03261 7.4829431e-09 4.2074378e-08 1.8964967e-08 -3.8590516e-08 -344.03261 0 1870800 -344.03261 -344.03261 2.1812469e-09 2.5643712e-09 2.2787696e-09 1.7005998e-09 -344.03261 0 1870825 -344.03261 -344.03261 3.771838e-09 6.8946737e-10 8.0314902e-09 2.5945565e-09 -344.03261 0 Loop time of 20.3297 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 = -344.023476154 -344.032609227 -344.032609227 Force two-norm initial, final = 1.61673 1.08379e-11 Force max component initial, final = 1.5168 9.86681e-12 Final line search alpha, max atom move = 1 9.86681e-12 Iterations, force evaluations = 947 1894 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.102 | 18.102 | 18.102 | 0.0 | 89.04 Neigh | 0.71163 | 0.71163 | 0.71163 | 0.0 | 3.50 Comm | 0.40595 | 0.40595 | 0.40595 | 0.0 | 2.00 Output | 0.016632 | 0.016632 | 0.016632 | 0.0 | 0.08 Modify | 0.0019977 | 0.0019977 | 0.0019977 | 0.0 | 0.01 Other | | 1.091 | | | 5.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5881 ave 5881 max 5881 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35802 ave 35802 max 35802 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35802 Ave neighs/atom = 308.638 Neighbor list builds = 120 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 : 1870825 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1870825 -344.20739 -344.20739 -293.4737 258.58514 135.50238 -1274.5086 -344.20739 0 1870900 -344.21727 -344.21727 8.8593932 28.679455 29.713573 -31.814848 -344.21727 0 1871000 -344.21747 -344.21747 2.199497 3.9572492 13.413659 -10.772417 -344.21747 0 1871100 -344.21748 -344.21748 -1.3390416 -1.4577795 -3.5176669 0.95832175 -344.21748 0 1871200 -344.21748 -344.21748 -1.2178145 -2.7984302 -0.41939684 -0.43561657 -344.21748 0 1871300 -344.21748 -344.21748 -0.47102665 -0.48917961 -0.2394473 -0.68445305 -344.21748 0 1871400 -344.21748 -344.21748 0.021471507 0.03563897 0.10431625 -0.075540703 -344.21748 0 1871500 -344.21748 -344.21748 -0.047878352 -0.0085521639 -0.011479071 -0.12360382 -344.21748 0 1871600 -344.21748 -344.21748 0.0037251974 0.0049811176 0.0050727143 0.0011217603 -344.21748 0 1871601 -344.21748 -344.21748 -0.010081894 -0.0018610304 -0.006588113 -0.02179654 -344.21748 0 Loop time of 17.0659 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 = -344.207388015 -344.217478586 -344.217478586 Force two-norm initial, final = 1.66568 2.97853e-05 Force max component initial, final = 1.56566 2.67805e-05 Final line search alpha, max atom move = 1 2.67805e-05 Iterations, force evaluations = 776 1552 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.201 | 15.201 | 15.201 | 0.0 | 89.07 Neigh | 0.83945 | 0.83945 | 0.83945 | 0.0 | 4.92 Comm | 0.33722 | 0.33722 | 0.33722 | 0.0 | 1.98 Output | 0.00035977 | 0.00035977 | 0.00035977 | 0.0 | 0.00 Modify | 0.0018263 | 0.0018263 | 0.0018263 | 0.0 | 0.01 Other | | 0.6863 | | | 4.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5881 ave 5881 max 5881 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35818 ave 35818 max 35818 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35818 Ave neighs/atom = 308.776 Neighbor list builds = 146 Dangerous builds = 95 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1871601 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1871601 -344.39463 -344.39463 -295.91569 207.61503 172.19673 -1267.5588 -344.39463 0 1871700 -344.40476 -344.40476 -0.031083436 7.8096676 3.9715691 -11.874487 -344.40476 0 1871800 -344.40489 -344.40489 2.9196356 3.2708777 2.2279453 3.2600838 -344.40489 0 1871900 -344.40489 -344.40489 1.3912028 0.93494382 4.5821759 -1.3435113 -344.40489 0 1872000 -344.40489 -344.40489 -0.39137581 -0.19532731 -0.65289856 -0.32590157 -344.40489 0 1872100 -344.40489 -344.40489 -0.12833045 -0.10394537 -0.098189256 -0.18285673 -344.40489 0 1872200 -344.40489 -344.40489 -0.11207464 -0.24638134 -0.22533544 0.13549286 -344.40489 0 1872300 -344.40489 -344.40489 -0.036134499 -0.04068672 0.055355454 -0.12307223 -344.40489 0 1872400 -344.40489 -344.40489 -0.00012687405 -0.00017815982 -0.00023624644 3.3784113e-05 -344.40489 0 1872498 -344.40489 -344.40489 -6.9053422e-07 -5.6982672e-06 7.9749471e-06 -4.3482826e-06 -344.40489 0 Loop time of 19.5743 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 = -344.394630954 -344.404891688 -344.404891688 Force two-norm initial, final = 1.65224 1.37296e-08 Force max component initial, final = 1.55652 9.78932e-09 Final line search alpha, max atom move = 1 9.78932e-09 Iterations, force evaluations = 897 1794 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.026 | 17.026 | 17.026 | 0.0 | 86.98 Neigh | 1.1067 | 1.1067 | 1.1067 | 0.0 | 5.65 Comm | 0.42628 | 0.42628 | 0.42628 | 0.0 | 2.18 Output | 0.00033855 | 0.00033855 | 0.00033855 | 0.0 | 0.00 Modify | 0.0224 | 0.0224 | 0.0224 | 0.0 | 0.11 Other | | 0.9921 | | | 5.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5881 ave 5881 max 5881 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35846 ave 35846 max 35846 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35846 Ave neighs/atom = 309.017 Neighbor list builds = 152 Dangerous builds = 93 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1872498 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1872498 -344.57607 -344.57607 -282.27853 130.33411 225.00463 -1202.1743 -344.57607 0 1872500 -344.57672 -344.57672 -233.62785 -340.07087 -358.2692 -2.543471 -344.57672 0 1872600 -344.58547 -344.58547 -11.390761 -8.6067545 -9.72745 -15.838079 -344.58547 0 1872700 -344.58554 -344.58554 2.6797822 2.0039887 -4.205137 10.240495 -344.58554 0 1872800 -344.58554 -344.58554 0.45194792 1.0466085 0.99681283 -0.68757762 -344.58554 0 1872900 -344.58554 -344.58554 0.31669403 0.68056967 0.14641495 0.12309745 -344.58554 0 1873000 -344.58554 -344.58554 -0.086809375 0.0028017852 -0.13520592 -0.12802399 -344.58554 0 1873068 -344.58554 -344.58554 0.0095190645 0.025273261 -0.049365809 0.052649742 -344.58554 0 Loop time of 12.6358 on 1 procs for 570 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -344.576072523 -344.585541591 -344.585541591 Force two-norm initial, final = 1.56879 9.53846e-05 Force max component initial, final = 1.47567 6.4642e-05 Final line search alpha, max atom move = 1 6.4642e-05 Iterations, force evaluations = 570 1140 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.975 | 10.975 | 10.975 | 0.0 | 86.86 Neigh | 0.79689 | 0.79689 | 0.79689 | 0.0 | 6.31 Comm | 0.25302 | 0.25302 | 0.25302 | 0.0 | 2.00 Output | 0.00025177 | 0.00025177 | 0.00025177 | 0.0 | 0.00 Modify | 0.021602 | 0.021602 | 0.021602 | 0.0 | 0.17 Other | | 0.5892 | | | 4.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5871 ave 5871 max 5871 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35878 ave 35878 max 35878 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35878 Ave neighs/atom = 309.293 Neighbor list builds = 122 Dangerous builds = 74 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1873068 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1873068 -344.74097 -344.74097 -257.17478 24.319904 273.37718 -1069.2214 -344.74097 0 1873100 -344.74768 -344.74768 25.271101 171.51777 -20.830338 -74.874132 -344.74768 0 1873200 -344.74863 -344.74863 7.6286332 19.484334 8.4422664 -5.0407009 -344.74863 0 1873300 -344.74869 -344.74869 -0.98458362 -0.6261149 -1.0616775 -1.2659585 -344.74869 0 1873400 -344.74869 -344.74869 -3.2883142 -9.0702824 -5.0022664 4.2076062 -344.74869 0 1873500 -344.74869 -344.74869 -0.42947989 -0.17779723 -0.17944397 -0.93119846 -344.74869 0 1873600 -344.74869 -344.74869 -0.015011919 -0.042013956 0.026993449 -0.030015251 -344.74869 0 1873700 -344.74869 -344.74869 -0.032692071 -0.076806239 0.0032087848 -0.024478758 -344.74869 0 1873800 -344.74869 -344.74869 -0.019166557 0.025788879 -0.064324486 -0.018964065 -344.74869 0 1873879 -344.74869 -344.74869 -0.015768461 -0.017823162 -0.023100825 -0.0063813949 -344.74869 0 Loop time of 17.6355 on 1 procs for 811 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -344.740974502 -344.748687492 -344.748687492 Force two-norm initial, final = 1.40807 3.66563e-05 Force max component initial, final = 1.31203 2.8335e-05 Final line search alpha, max atom move = 1 2.8335e-05 Iterations, force evaluations = 811 1622 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.563 | 15.563 | 15.563 | 0.0 | 88.25 Neigh | 0.84817 | 0.84817 | 0.84817 | 0.0 | 4.81 Comm | 0.31329 | 0.31329 | 0.31329 | 0.0 | 1.78 Output | 0.00034595 | 0.00034595 | 0.00034595 | 0.0 | 0.00 Modify | 0.018888 | 0.018888 | 0.018888 | 0.0 | 0.11 Other | | 0.8916 | | | 5.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5878 ave 5878 max 5878 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35946 ave 35946 max 35946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35946 Ave neighs/atom = 309.879 Neighbor list builds = 125 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 : 1873879 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1873879 -344.87809 -344.87809 -207.25153 -84.295129 330.9338 -868.39327 -344.87809 0 1873900 -344.88236 -344.88236 -112.78722 -73.028312 -115.23123 -150.1021 -344.88236 0 1874000 -344.88333 -344.88333 -3.540667 -4.1130562 -23.305142 16.796197 -344.88333 0 1874100 -344.88335 -344.88335 0.93873378 0.62173588 1.7985236 0.39594186 -344.88335 0 1874200 -344.88335 -344.88335 1.0250068 1.4341872 2.2102468 -0.5694136 -344.88335 0 1874300 -344.88335 -344.88335 0.12184836 0.050006199 0.27153196 0.044006939 -344.88335 0 1874400 -344.88335 -344.88335 0.092575422 0.16029957 0.078245009 0.039181683 -344.88335 0 1874500 -344.88335 -344.88335 0.032540538 0.061593582 0.045587396 -0.0095593653 -344.88335 0 1874600 -344.88335 -344.88335 0.014525282 0.02192332 0.0073061586 0.014346369 -344.88335 0 1874619 -344.88335 -344.88335 -0.0031351099 -0.0083996453 -0.0032806189 0.0022749344 -344.88335 0 Loop time of 15.9648 on 1 procs for 740 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -344.878092427 -344.883350112 -344.883350112 Force two-norm initial, final = 1.1881 1.86241e-05 Force max component initial, final = 1.06528 1.03016e-05 Final line search alpha, max atom move = 1 1.03016e-05 Iterations, force evaluations = 740 1480 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.053 | 14.053 | 14.053 | 0.0 | 88.02 Neigh | 0.68817 | 0.68817 | 0.68817 | 0.0 | 4.31 Comm | 0.36401 | 0.36401 | 0.36401 | 0.0 | 2.28 Output | 0.00034571 | 0.00034571 | 0.00034571 | 0.0 | 0.00 Modify | 0.0018322 | 0.0018322 | 0.0018322 | 0.0 | 0.01 Other | | 0.8579 | | | 5.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5886 ave 5886 max 5886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35994 ave 35994 max 35994 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35994 Ave neighs/atom = 310.293 Neighbor list builds = 100 Dangerous builds = 56 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1874619 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1874619 -344.97807 -344.97807 -154.95534 -210.90519 381.41295 -635.37378 -344.97807 0 1874700 -344.98087 -344.98087 13.716835 8.6255805 18.49817 14.026755 -344.98087 0 1874800 -344.98094 -344.98094 3.7334359 3.8121079 6.8014416 0.58675832 -344.98094 0 1874900 -344.98095 -344.98095 0.040660157 0.64422644 -0.70631442 0.18406845 -344.98095 0 1875000 -344.98095 -344.98095 -0.072318929 -0.26330772 -0.43884672 0.48519765 -344.98095 0 1875100 -344.98095 -344.98095 -0.1091353 -0.070914123 0.040964853 -0.29745662 -344.98095 0 1875200 -344.98095 -344.98095 -0.086805691 -0.1132715 -0.18626025 0.039114668 -344.98095 0 1875300 -344.98095 -344.98095 0.082551786 0.09331892 0.10392153 0.050414905 -344.98095 0 1875400 -344.98095 -344.98095 0.0028599996 0.0035457229 0.0048604362 0.00017383961 -344.98095 0 1875500 -344.98095 -344.98095 -2.9349629e-05 9.3016152e-05 -9.1689042e-05 -8.9375996e-05 -344.98095 0 1875600 -344.98095 -344.98095 -8.9338517e-09 -8.3861626e-07 -5.5566509e-07 1.3674798e-06 -344.98095 0 1875700 -344.98095 -344.98095 -4.8035851e-08 -3.2538953e-08 -8.0603059e-08 -3.096554e-08 -344.98095 0 1875763 -344.98095 -344.98095 3.9161424e-09 6.7955652e-10 1.2825785e-09 9.7862921e-09 -344.98095 0 Loop time of 24.3593 on 1 procs for 1144 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -344.978072976 -344.98094578 -344.98094578 Force two-norm initial, final = 0.973325 1.66742e-11 Force max component initial, final = 0.779247 1.20041e-11 Final line search alpha, max atom move = 1 1.20041e-11 Iterations, force evaluations = 1144 2288 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.843 | 21.843 | 21.843 | 0.0 | 89.67 Neigh | 0.62502 | 0.62502 | 0.62502 | 0.0 | 2.57 Comm | 0.37729 | 0.37729 | 0.37729 | 0.0 | 1.55 Output | 0.00045681 | 0.00045681 | 0.00045681 | 0.0 | 0.00 Modify | 0.02303 | 0.02303 | 0.02303 | 0.0 | 0.09 Other | | 1.49 | | | 6.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5886 ave 5886 max 5886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 36054 ave 36054 max 36054 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 36054 Ave neighs/atom = 310.81 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 : 1875763 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1875763 -345.03602 -345.03602 -82.79609 -326.99767 438.746 -360.1366 -345.03602 0 1875800 -345.03706 -345.03706 13.725319 12.775623 10.174137 18.226195 -345.03706 0 1875900 -345.03712 -345.03712 -11.516664 -20.455899 -11.162709 -2.931386 -345.03712 0 1876000 -345.03713 -345.03713 0.69800173 -1.5604131 0.60517981 3.0492385 -345.03713 0 1876100 -345.03713 -345.03713 0.036367386 0.071208237 -1.1220388 1.1599328 -345.03713 0 1876200 -345.03713 -345.03713 -0.084903097 -0.073581562 -0.068639305 -0.11248843 -345.03713 0 1876300 -345.03713 -345.03713 -3.5890072e-05 -0.0001979118 1.8442933e-05 7.1798647e-05 -345.03713 0 1876400 -345.03713 -345.03713 2.0387487e-06 1.247736e-05 -2.4050028e-05 1.7688914e-05 -345.03713 0 1876500 -345.03713 -345.03713 7.8986935e-09 8.4731958e-08 2.5990425e-07 -3.2094013e-07 -345.03713 0 1876534 -345.03713 -345.03713 9.1196035e-09 3.8160515e-08 -2.7017346e-08 1.6215642e-08 -345.03713 0 Loop time of 16.5215 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 = energy tolerance Energy initial, next-to-last, final = -345.036018313 -345.037128244 -345.037128244 Force two-norm initial, final = 0.81493 6.52639e-11 Force max component initial, final = 0.53801 4.68002e-11 Final line search alpha, max atom move = 1 4.68002e-11 Iterations, force evaluations = 771 1542 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.889 | 14.889 | 14.889 | 0.0 | 90.12 Neigh | 0.55306 | 0.55306 | 0.55306 | 0.0 | 3.35 Comm | 0.37318 | 0.37318 | 0.37318 | 0.0 | 2.26 Output | 0.00037575 | 0.00037575 | 0.00037575 | 0.0 | 0.00 Modify | 0.0018163 | 0.0018163 | 0.0018163 | 0.0 | 0.01 Other | | 0.7042 | | | 4.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5886 ave 5886 max 5886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 36054 ave 36054 max 36054 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 36054 Ave neighs/atom = 310.81 Neighbor list builds = 88 Dangerous builds = 52 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1876534 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1876534 -345.05324 -345.05324 -25.991868 -437.24373 456.85831 -97.590178 -345.05324 0 1876600 -345.05352 -345.05352 -1.6572464 0.76446388 1.3213497 -7.0575529 -345.05352 0 1876700 -345.05352 -345.05352 -1.5942813 -1.7013174 -0.027924187 -3.0536022 -345.05352 0 1876800 -345.05352 -345.05352 -1.2560413 -0.31342037 -0.99800474 -2.4566989 -345.05352 0 1876900 -345.05352 -345.05352 -0.22152603 -0.074946007 -0.40540845 -0.18422363 -345.05352 0 1877000 -345.05352 -345.05352 -0.016097675 -0.029393543 -0.010733835 -0.008165647 -345.05352 0 1877100 -345.05352 -345.05352 -0.0018698795 -0.0018463001 -0.0020802957 -0.0016830427 -345.05352 0 1877200 -345.05352 -345.05352 -2.3775156e-08 8.2622666e-08 1.3861076e-07 -2.9255889e-07 -345.05352 0 1877225 -345.05352 -345.05352 -5.6565047e-08 -2.7343227e-07 2.5953339e-07 -1.5579626e-07 -345.05352 0 Loop time of 14.4246 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 = -345.053235381 -345.053517931 -345.053517931 Force two-norm initial, final = 0.785935 5.11736e-10 Force max component initial, final = 0.560169 3.35363e-10 Final line search alpha, max atom move = 1 3.35363e-10 Iterations, force evaluations = 691 1382 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.35 | 13.35 | 13.35 | 0.0 | 92.55 Neigh | 0.14732 | 0.14732 | 0.14732 | 0.0 | 1.02 Comm | 0.26459 | 0.26459 | 0.26459 | 0.0 | 1.83 Output | 0.00028348 | 0.00028348 | 0.00028348 | 0.0 | 0.00 Modify | 0.0016215 | 0.0016215 | 0.0016215 | 0.0 | 0.01 Other | | 0.6603 | | | 4.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5886 ave 5886 max 5886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 36054 ave 36054 max 36054 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 36054 Ave neighs/atom = 310.81 Neighbor list builds = 22 Dangerous builds = 12 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1877225 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1877225 -345.06914 -345.06914 -37.883955 -2.6269389 17.518928 -128.54386 -345.06914 0 1877300 -345.06923 -345.06923 -0.96900858 -1.1667002 -0.55379395 -1.1865316 -345.06923 0 1877400 -345.06923 -345.06923 -0.22781418 0.61357323 -0.25536449 -1.0416513 -345.06923 0 1877500 -345.06923 -345.06923 0.024205493 0.05988248 -0.038838204 0.051572205 -345.06923 0 1877600 -345.06923 -345.06923 -0.032477977 -0.073362252 0.024693424 -0.048765102 -345.06923 0 1877700 -345.06923 -345.06923 -0.0052802734 0.073728556 -0.058108675 -0.031460701 -345.06923 0 1877800 -345.06923 -345.06923 0.0088605996 0.00010665776 -0.0399407 0.066415841 -345.06923 0 1877900 -345.06923 -345.06923 0.013085212 -0.039135845 0.038432395 0.039959086 -345.06923 0 1877921 -345.06923 -345.06923 0.016188574 0.0030488126 0.02613678 0.01938013 -345.06923 0 Loop time of 14.6333 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 = -345.069139859 -345.069229392 -345.069229392 Force two-norm initial, final = 0.163968 4.80713e-05 Force max component initial, final = 0.157608 3.20445e-05 Final line search alpha, max atom move = 1 3.20445e-05 Iterations, force evaluations = 696 1392 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.257 | 13.257 | 13.257 | 0.0 | 90.59 Neigh | 0.25936 | 0.25936 | 0.25936 | 0.0 | 1.77 Comm | 0.2544 | 0.2544 | 0.2544 | 0.0 | 1.74 Output | 0.00029802 | 0.00029802 | 0.00029802 | 0.0 | 0.00 Modify | 0.0016782 | 0.0016782 | 0.0016782 | 0.0 | 0.01 Other | | 0.8608 | | | 5.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5886 ave 5886 max 5886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 36054 ave 36054 max 36054 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 36054 Ave neighs/atom = 310.81 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 : 1877921 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1877921 -345.05542 -345.05542 26.724117 -506.53395 483.75765 102.94866 -345.05542 0 1878000 -345.05573 -345.05573 4.9063041 6.3018654 1.9183886 6.4986583 -345.05573 0 1878100 -345.05573 -345.05573 -3.0979916 -3.7765439 -3.5155522 -2.0018787 -345.05573 0 1878200 -345.05573 -345.05573 1.6015469 1.4970446 1.4759585 1.8316376 -345.05573 0 1878300 -345.05573 -345.05573 0.28513472 0.29685464 0.12907811 0.42947141 -345.05573 0 1878400 -345.05573 -345.05573 0.12319147 0.031726852 0.13055937 0.2072882 -345.05573 0 1878500 -345.05573 -345.05573 0.062252095 0.071387965 0.062641627 0.052726694 -345.05573 0 1878600 -345.05573 -345.05573 0.017738054 0.013757305 0.017897372 0.021559484 -345.05573 0 1878700 -345.05573 -345.05573 0.00064563182 0.00069203237 0.00059501843 0.00064984465 -345.05573 0 1878800 -345.05573 -345.05573 3.1535058e-06 -4.8543536e-06 -2.4983852e-06 1.6813256e-05 -345.05573 0 1878900 -345.05573 -345.05573 2.2899341e-09 -1.011874e-08 4.5065001e-09 1.2482042e-08 -345.05573 0 1878955 -345.05573 -345.05573 4.5265754e-08 7.4338468e-08 1.2306804e-08 4.9151989e-08 -345.05573 0 Loop time of 21.7431 on 1 procs for 1034 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -345.055424489 -345.055734806 -345.055734806 Force two-norm initial, final = 0.868944 1.11237e-10 Force max component initial, final = 0.621039 9.11799e-11 Final line search alpha, max atom move = 1 9.11799e-11 Iterations, force evaluations = 1034 2068 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.688 | 19.688 | 19.688 | 0.0 | 90.55 Neigh | 0.51274 | 0.51274 | 0.51274 | 0.0 | 2.36 Comm | 0.24038 | 0.24038 | 0.24038 | 0.0 | 1.11 Output | 0.00043321 | 0.00043321 | 0.00043321 | 0.0 | 0.00 Modify | 0.022806 | 0.022806 | 0.022806 | 0.0 | 0.10 Other | | 1.279 | | | 5.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5886 ave 5886 max 5886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 36054 ave 36054 max 36054 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 36054 Ave neighs/atom = 310.81 Neighbor list builds = 60 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 : 1878955 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1878955 -345.01668 -345.01668 71.864758 -504.76992 459.84863 260.51557 -345.01668 0 1879000 -345.01732 -345.01732 1.3404243 1.8558345 0.77819535 1.3872431 -345.01732 0 1879100 -345.01734 -345.01734 -1.9805323 -1.9422856 -0.75597821 -3.243333 -345.01734 0 1879200 -345.01734 -345.01734 -2.0067361 -3.2027179 -3.9068896 1.0893992 -345.01734 0 1879300 -345.01734 -345.01734 -0.054708793 -0.040936194 -0.035993488 -0.087196697 -345.01734 0 1879400 -345.01734 -345.01734 -0.0015827726 -0.0032072873 0.00072276509 -0.0022637955 -345.01734 0 1879500 -345.01734 -345.01734 -9.2583179e-06 -3.349455e-05 1.0827904e-05 -5.1083077e-06 -345.01734 0 1879600 -345.01734 -345.01734 -4.5273089e-07 8.0935816e-07 -2.3448502e-06 1.7729942e-07 -345.01734 0 1879700 -345.01734 -345.01734 1.3091137e-08 2.8609434e-08 -3.9492393e-08 5.0156371e-08 -345.01734 0 1879745 -345.01734 -345.01734 6.1620563e-09 -5.2081729e-09 3.7974467e-09 1.9896895e-08 -345.01734 0 Loop time of 16.6173 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 = -345.016678307 -345.0173396 -345.0173396 Force two-norm initial, final = 0.901301 3.11655e-11 Force max component initial, final = 0.618892 2.4394e-11 Final line search alpha, max atom move = 1 2.4394e-11 Iterations, force evaluations = 790 1580 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.921 | 14.921 | 14.921 | 0.0 | 89.79 Neigh | 0.34684 | 0.34684 | 0.34684 | 0.0 | 2.09 Comm | 0.33803 | 0.33803 | 0.33803 | 0.0 | 2.03 Output | 0.0003531 | 0.0003531 | 0.0003531 | 0.0 | 0.00 Modify | 0.0018489 | 0.0018489 | 0.0018489 | 0.0 | 0.01 Other | | 1.009 | | | 6.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5887 ave 5887 max 5887 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 36054 ave 36054 max 36054 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 36054 Ave neighs/atom = 310.81 Neighbor list builds = 43 Dangerous builds = 22 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1879745 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1879745 -344.96292 -344.96292 95.494794 -502.2492 419.56074 369.17284 -344.96292 0 1879800 -344.96392 -344.96392 -5.3092035 -15.781112 -2.8827255 2.7362271 -344.96392 0 1879900 -344.96396 -344.96396 -0.76674295 0.78372285 -3.6067115 0.52275978 -344.96396 0 1880000 -344.96396 -344.96396 -0.98264451 -0.48779262 -0.56845025 -1.8916907 -344.96396 0 1880100 -344.96396 -344.96396 -2.0578962 -2.3390607 -2.3478721 -1.4867558 -344.96396 0 1880200 -344.96396 -344.96396 0.17564191 0.016680602 -0.018582491 0.52882763 -344.96396 0 1880240 -344.96396 -344.96396 0.040816317 0.053309155 0.035793799 0.033345998 -344.96396 0 Loop time of 10.712 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 = -344.962922969 -344.963962659 -344.963962659 Force two-norm initial, final = 0.930824 0.000103141 Force max component initial, final = 0.615844 6.53955e-05 Final line search alpha, max atom move = 1 6.53955e-05 Iterations, force evaluations = 495 990 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.2929 | 9.2929 | 9.2929 | 0.0 | 86.75 Neigh | 0.55808 | 0.55808 | 0.55808 | 0.0 | 5.21 Comm | 0.25643 | 0.25643 | 0.25643 | 0.0 | 2.39 Output | 0.00021315 | 0.00021315 | 0.00021315 | 0.0 | 0.00 Modify | 0.0011821 | 0.0011821 | 0.0011821 | 0.0 | 0.01 Other | | 0.6033 | | | 5.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5887 ave 5887 max 5887 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 36026 ave 36026 max 36026 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 36026 Ave neighs/atom = 310.569 Neighbor list builds = 71 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 : 1880240 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1880240 -344.90425 -344.90425 103.04086 -455.83713 369.20387 395.75585 -344.90425 0 1880300 -344.90534 -344.90534 0.5540109 -5.6363024 6.6138724 0.68446272 -344.90534 0 1880400 -344.9054 -344.9054 -2.1817417 -1.0888097 -1.2288796 -4.2275359 -344.9054 0 1880500 -344.9054 -344.9054 0.25641069 0.13800406 0.031241092 0.59998693 -344.9054 0 1880600 -344.9054 -344.9054 -0.13614772 -0.2509985 -0.24456081 0.087116151 -344.9054 0 1880700 -344.9054 -344.9054 0.052805949 -0.19317934 0.038176661 0.31342053 -344.9054 0 1880800 -344.9054 -344.9054 0.027791925 0.020728451 -0.059156694 0.12180402 -344.9054 0 1880900 -344.9054 -344.9054 0.0084796043 0.007811786 0.00573869 0.011888337 -344.9054 0 1881000 -344.9054 -344.9054 0.01214328 0.022032175 0.0062359657 0.0081616994 -344.9054 0 1881036 -344.9054 -344.9054 0.00070236566 -0.00030241222 0.0017086122 0.00070089701 -344.9054 0 Loop time of 17.1203 on 1 procs for 796 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -344.90425024 -344.905399525 -344.905399525 Force two-norm initial, final = 0.87971 2.59197e-06 Force max component initial, final = 0.558986 2.0948e-06 Final line search alpha, max atom move = 1 2.0948e-06 Iterations, force evaluations = 796 1592 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.218 | 15.218 | 15.218 | 0.0 | 88.89 Neigh | 0.55979 | 0.55979 | 0.55979 | 0.0 | 3.27 Comm | 0.26888 | 0.26888 | 0.26888 | 0.0 | 1.57 Output | 0.00034118 | 0.00034118 | 0.00034118 | 0.0 | 0.00 Modify | 0.0018826 | 0.0018826 | 0.0018826 | 0.0 | 0.01 Other | | 1.072 | | | 6.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5888 ave 5888 max 5888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35994 ave 35994 max 35994 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35994 Ave neighs/atom = 310.293 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 : 1881036 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1881036 -344.84919 -344.84919 93.681616 -393.58774 301.23474 373.39786 -344.84919 0 1881100 -344.85014 -344.85014 -49.503333 -75.159923 -45.376382 -27.973694 -344.85014 0 1881200 -344.85017 -344.85017 0.82550939 0.14684414 1.9787398 0.35094422 -344.85017 0 1881300 -344.85017 -344.85017 -0.069621367 0.094534001 0.48970321 -0.79310131 -344.85017 0 1881400 -344.85017 -344.85017 -0.11912922 -0.031997974 -0.028367805 -0.29702187 -344.85017 0 1881500 -344.85017 -344.85017 -0.0018444409 0.037148966 0.0010450773 -0.043727366 -344.85017 0 1881600 -344.85017 -344.85017 -0.00036899545 -0.00019833619 -0.00053543969 -0.00037321046 -344.85017 0 1881700 -344.85017 -344.85017 1.968398e-07 -6.0223921e-06 -2.360252e-06 8.9731634e-06 -344.85017 0 1881800 -344.85017 -344.85017 -4.9996129e-08 -5.6345774e-08 -4.1246144e-08 -5.2396471e-08 -344.85017 0 1881883 -344.85017 -344.85017 -9.0966595e-09 -7.186434e-09 -4.1696114e-09 -1.5933933e-08 -344.85017 0 Loop time of 18.0687 on 1 procs for 847 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -344.849188902 -344.850172528 -344.850172528 Force two-norm initial, final = 0.773023 2.22353e-11 Force max component initial, final = 0.482672 1.95388e-11 Final line search alpha, max atom move = 1 1.95388e-11 Iterations, force evaluations = 847 1694 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.326 | 16.326 | 16.326 | 0.0 | 90.35 Neigh | 0.51879 | 0.51879 | 0.51879 | 0.0 | 2.87 Comm | 0.34413 | 0.34413 | 0.34413 | 0.0 | 1.90 Output | 0.020752 | 0.020752 | 0.020752 | 0.0 | 0.11 Modify | 0.022337 | 0.022337 | 0.022337 | 0.0 | 0.12 Other | | 0.8368 | | | 4.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5889 ave 5889 max 5889 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35918 ave 35918 max 35918 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35918 Ave neighs/atom = 309.638 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 : 1881883 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1881883 -344.80425 -344.80425 72.612246 -304.52615 218.24289 304.12 -344.80425 0 1881900 -344.8048 -344.8048 32.113459 92.986692 -35.45744 38.811124 -344.8048 0 1882000 -344.80489 -344.80489 -2.5408513 -4.6717382 5.0512945 -8.0021104 -344.80489 0 1882100 -344.8049 -344.8049 -0.62315342 0.094339132 -1.3564523 -0.60734714 -344.8049 0 1882200 -344.8049 -344.8049 0.11131373 0.17229696 -0.32635879 0.48800303 -344.8049 0 1882300 -344.8049 -344.8049 0.068156062 0.15939886 -0.13181024 0.17687957 -344.8049 0 1882400 -344.8049 -344.8049 -0.14031862 -0.099046146 -0.12235374 -0.19955597 -344.8049 0 1882500 -344.8049 -344.8049 0.019294052 0.031220313 0.039076043 -0.012414199 -344.8049 0 1882600 -344.8049 -344.8049 -0.0013413816 0.0069508989 -0.010741837 -0.00023320652 -344.8049 0 1882700 -344.8049 -344.8049 6.5335449e-07 -1.6524221e-05 -1.3835569e-05 3.2319853e-05 -344.8049 0 1882763 -344.8049 -344.8049 -1.8801912e-08 -2.7651863e-09 -3.8508147e-08 -1.5132402e-08 -344.8049 0 Loop time of 18.7506 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 = -344.804252874 -344.80489593 -344.80489593 Force two-norm initial, final = 0.602176 6.93641e-11 Force max component initial, final = 0.373486 4.72259e-11 Final line search alpha, max atom move = 1 4.72259e-11 Iterations, force evaluations = 880 1760 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.828 | 16.828 | 16.828 | 0.0 | 89.75 Neigh | 0.49003 | 0.49003 | 0.49003 | 0.0 | 2.61 Comm | 0.4676 | 0.4676 | 0.4676 | 0.0 | 2.49 Output | 0.020745 | 0.020745 | 0.020745 | 0.0 | 0.11 Modify | 0.0021474 | 0.0021474 | 0.0021474 | 0.0 | 0.01 Other | | 0.9421 | | | 5.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5889 ave 5889 max 5889 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35906 ave 35906 max 35906 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35906 Ave neighs/atom = 309.534 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 : 1882763 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1882763 -344.77363 -344.77363 52.762973 -192.03849 141.56651 208.7609 -344.77363 0 1882800 -344.77391 -344.77391 -1.1890361 -2.7864906 1.9512292 -2.7318469 -344.77391 0 1882900 -344.77393 -344.77393 2.0053993 1.3329442 0.47825695 4.2049968 -344.77393 0 1883000 -344.77393 -344.77393 0.33622589 0.42320557 0.03537242 0.55009967 -344.77393 0 1883100 -344.77393 -344.77393 0.056745728 0.082793205 0.037020554 0.050423425 -344.77393 0 1883200 -344.77393 -344.77393 0.0047802184 0.0068544068 0.0019179823 0.005568266 -344.77393 0 1883295 -344.77393 -344.77393 -0.00021366393 -0.00026939013 -0.00015131998 -0.00022028169 -344.77393 0 Loop time of 11.3224 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 = -344.773629136 -344.773931514 -344.773931514 Force two-norm initial, final = 0.396317 5.77378e-07 Force max component initial, final = 0.256053 3.30474e-07 Final line search alpha, max atom move = 1 3.30474e-07 Iterations, force evaluations = 532 1064 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.241 | 10.241 | 10.241 | 0.0 | 90.45 Neigh | 0.2871 | 0.2871 | 0.2871 | 0.0 | 2.54 Comm | 0.23215 | 0.23215 | 0.23215 | 0.0 | 2.05 Output | 0.0002048 | 0.0002048 | 0.0002048 | 0.0 | 0.00 Modify | 0.0012405 | 0.0012405 | 0.0012405 | 0.0 | 0.01 Other | | 0.5611 | | | 4.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5889 ave 5889 max 5889 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35870 ave 35870 max 35870 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35870 Ave neighs/atom = 309.224 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 : 1883295 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1883295 -344.75995 -344.75995 23.964578 -83.525166 61.672181 93.746719 -344.75995 0 1883300 -344.76 -344.76 14.174793 -44.653981 65.890977 21.287382 -344.76 0 1883400 -344.76002 -344.76002 0.34570907 0.64450309 1.1520059 -0.75938184 -344.76002 0 1883500 -344.76002 -344.76002 -0.3264742 -0.30341179 -0.19213893 -0.48387187 -344.76002 0 1883600 -344.76002 -344.76002 0.11653581 0.21315866 0.019948644 0.11650011 -344.76002 0 1883684 -344.76002 -344.76002 0.0042855982 0.032140688 0.01351471 -0.032798604 -344.76002 0 Loop time of 8.18488 on 1 procs for 389 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -344.759954288 -344.760021143 -344.760021143 Force two-norm initial, final = 0.17535 9.19484e-05 Force max component initial, final = 0.11499 4.02302e-05 Final line search alpha, max atom move = 1 4.02302e-05 Iterations, force evaluations = 389 778 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.5586 | 7.5586 | 7.5586 | 0.0 | 92.35 Neigh | 0.098101 | 0.098101 | 0.098101 | 0.0 | 1.20 Comm | 0.13992 | 0.13992 | 0.13992 | 0.0 | 1.71 Output | 0.00016904 | 0.00016904 | 0.00016904 | 0.0 | 0.00 Modify | 0.00091505 | 0.00091505 | 0.00091505 | 0.0 | 0.01 Other | | 0.3872 | | | 4.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5889 ave 5889 max 5889 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35854 ave 35854 max 35854 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35854 Ave neighs/atom = 309.086 Neighbor list builds = 18 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1883684 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1883684 -344.76439 -344.76439 -13.306401 22.598288 -20.498721 -42.018772 -344.76439 0 1883700 -344.76441 -344.76441 -3.4137922 -6.5672582 -1.0640564 -2.610062 -344.76441 0 1883800 -344.76441 -344.76441 -1.4540862 -1.9435408 -1.9064216 -0.51229607 -344.76441 0 1883900 -344.76441 -344.76441 -2.0584109 -2.9308363 -3.0159195 -0.22847685 -344.76441 0 1884000 -344.76441 -344.76441 -1.2614041 -1.9016002 -1.5619949 -0.32061726 -344.76441 0 1884100 -344.76441 -344.76441 0.044189374 -0.16088088 0.38635117 -0.092902169 -344.76441 0 1884200 -344.76441 -344.76441 0.033384755 0.02668895 0.14793352 -0.07446821 -344.76441 0 1884300 -344.76441 -344.76441 -0.03255422 0.0087391705 -0.027938412 -0.07846342 -344.76441 0 1884400 -344.76441 -344.76441 -3.5296243e-05 -0.00029919161 0.0020339753 -0.0018406724 -344.76441 0 1884500 -344.76441 -344.76441 -3.7384494e-07 8.0241595e-07 -1.2132391e-05 1.0208441e-05 -344.76441 0 1884600 -344.76441 -344.76441 -8.3348692e-09 2.7624597e-09 -1.6889886e-08 -1.0877182e-08 -344.76441 0 1884621 -344.76441 -344.76441 3.1885759e-09 4.5321671e-09 3.1323792e-09 1.9011813e-09 -344.76441 0 Loop time of 19.5833 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 = -344.764393447 -344.764411348 -344.764411348 Force two-norm initial, final = 0.0659343 8.29628e-12 Force max component initial, final = 0.0515417 5.55916e-12 Final line search alpha, max atom move = 1 5.55916e-12 Iterations, force evaluations = 937 1874 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.045 | 18.045 | 18.045 | 0.0 | 92.14 Neigh | 0.11685 | 0.11685 | 0.11685 | 0.0 | 0.60 Comm | 0.27989 | 0.27989 | 0.27989 | 0.0 | 1.43 Output | 0.00040793 | 0.00040793 | 0.00040793 | 0.0 | 0.00 Modify | 0.018365 | 0.018365 | 0.018365 | 0.0 | 0.09 Other | | 1.123 | | | 5.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5889 ave 5889 max 5889 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35830 ave 35830 max 35830 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35830 Ave neighs/atom = 308.879 Neighbor list builds = 20 Dangerous builds = 11 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1884621 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1884621 -344.78676 -344.78676 -39.481524 134.20017 -94.444872 -158.19987 -344.78676 0 1884700 -344.78693 -344.78693 -2.6703379 0.17343287 -8.8553959 0.67094926 -344.78693 0 1884800 -344.78693 -344.78693 0.20657251 -0.024708804 -0.5382092 1.1826355 -344.78693 0 1884900 -344.78693 -344.78693 0.17038925 0.20442167 0.25834326 0.048402829 -344.78693 0 1885000 -344.78693 -344.78693 0.0052745222 -0.024954577 -0.0078583816 0.048636525 -344.78693 0 1885100 -344.78693 -344.78693 0.0057294731 0.0066609976 0.0075591712 0.0029682504 -344.78693 0 1885200 -344.78693 -344.78693 -5.6551042e-07 -0.00018021614 0.00025986373 -8.1344119e-05 -344.78693 0 1885300 -344.78693 -344.78693 -2.9933415e-05 -3.0710191e-05 -2.9033797e-05 -3.0056258e-05 -344.78693 0 1885400 -344.78693 -344.78693 9.6349951e-09 3.1511625e-09 2.1540296e-08 4.2135265e-09 -344.78693 0 1885463 -344.78693 -344.78693 2.681653e-08 1.2812197e-07 -3.1957736e-09 -4.4476605e-08 -344.78693 0 Loop time of 17.7334 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 = -344.786763913 -344.78692816 -344.78692816 Force two-norm initial, final = 0.284944 1.67756e-10 Force max component initial, final = 0.194051 1.57138e-10 Final line search alpha, max atom move = 1 1.57138e-10 Iterations, force evaluations = 842 1684 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.222 | 16.222 | 16.222 | 0.0 | 91.48 Neigh | 0.24376 | 0.24376 | 0.24376 | 0.0 | 1.37 Comm | 0.27509 | 0.27509 | 0.27509 | 0.0 | 1.55 Output | 0.00032187 | 0.00032187 | 0.00032187 | 0.0 | 0.00 Modify | 0.0018747 | 0.0018747 | 0.0018747 | 0.0 | 0.01 Other | | 0.9905 | | | 5.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5889 ave 5889 max 5889 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35858 ave 35858 max 35858 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35858 Ave neighs/atom = 309.121 Neighbor list builds = 38 Dangerous builds = 24 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1885463 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1885463 -344.82524 -344.82524 -68.585407 236.12926 -168.42524 -273.46024 -344.82524 0 1885500 -344.82568 -344.82568 16.644524 70.58458 24.042905 -44.693912 -344.82568 0 1885600 -344.82571 -344.82571 0.45207656 0.51847705 0.25579685 0.58195578 -344.82571 0 1885700 -344.82571 -344.82571 -0.23640996 -0.19208857 -0.61987 0.10272868 -344.82571 0 1885794 -344.82571 -344.82571 -0.075450328 -0.10181152 -0.049239415 -0.075300054 -344.82571 0 Loop time of 7.22461 on 1 procs for 331 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -344.825244393 -344.825713516 -344.825713516 Force two-norm initial, final = 0.497599 0.000167586 Force max component initial, final = 0.335418 0.000124851 Final line search alpha, max atom move = 1 0.000124851 Iterations, force evaluations = 331 662 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.2555 | 6.2555 | 6.2555 | 0.0 | 86.59 Neigh | 0.43676 | 0.43676 | 0.43676 | 0.0 | 6.05 Comm | 0.15912 | 0.15912 | 0.15912 | 0.0 | 2.20 Output | 0.00015497 | 0.00015497 | 0.00015497 | 0.0 | 0.00 Modify | 0.00074267 | 0.00074267 | 0.00074267 | 0.0 | 0.01 Other | | 0.3723 | | | 5.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5880 ave 5880 max 5880 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35862 ave 35862 max 35862 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35862 Ave neighs/atom = 309.155 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 : 1885794 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1885794 -344.87647 -344.87647 -74.586962 349.21362 -241.90434 -331.07017 -344.87647 0 1885800 -344.87701 -344.87701 -100.2216 -53.07267 -102.08419 -145.50795 -344.87701 0 1885900 -344.87725 -344.87725 -3.7405221 17.037359 -3.1202113 -25.138714 -344.87725 0 1886000 -344.87726 -344.87726 0.16231708 0.43064356 -0.25227195 0.30857962 -344.87726 0 1886100 -344.87726 -344.87726 -0.057600395 -0.073313435 -0.063002219 -0.036485531 -344.87726 0 1886200 -344.87726 -344.87726 0.00215024 0.025662041 0.045915112 -0.065126434 -344.87726 0 1886300 -344.87726 -344.87726 0.15999086 0.33093246 -0.047599331 0.19663946 -344.87726 0 1886400 -344.87726 -344.87726 0.0004577345 -0.00022889197 0.0012522225 0.00034987299 -344.87726 0 1886500 -344.87726 -344.87726 1.3622431e-05 1.4612592e-05 9.7241225e-06 1.6530579e-05 -344.87726 0 1886548 -344.87726 -344.87726 5.1931401e-09 7.9654397e-08 -7.917385e-08 1.5098874e-08 -344.87726 0 Loop time of 15.8601 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 = -344.876471215 -344.877260705 -344.877260705 Force two-norm initial, final = 0.671442 3.02305e-10 Force max component initial, final = 0.428304 9.76651e-11 Final line search alpha, max atom move = 1 9.76651e-11 Iterations, force evaluations = 754 1508 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.402 | 14.402 | 14.402 | 0.0 | 90.81 Neigh | 0.36496 | 0.36496 | 0.36496 | 0.0 | 2.30 Comm | 0.26599 | 0.26599 | 0.26599 | 0.0 | 1.68 Output | 0.00031185 | 0.00031185 | 0.00031185 | 0.0 | 0.00 Modify | 0.0015464 | 0.0015464 | 0.0015464 | 0.0 | 0.01 Other | | 0.8251 | | | 5.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5879 ave 5879 max 5879 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35854 ave 35854 max 35854 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35854 Ave neighs/atom = 309.086 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 : 1886548 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1886548 -344.93514 -344.93514 -86.371194 429.79701 -316.37292 -372.53768 -344.93514 0 1886600 -344.93617 -344.93617 2.3426237 -6.4481116 6.6888602 6.7871225 -344.93617 0 1886700 -344.93621 -344.93621 0.77348792 1.226846 0.65557066 0.43804714 -344.93621 0 1886800 -344.93621 -344.93621 -0.1443535 -0.19257453 -0.13247443 -0.10801153 -344.93621 0 1886900 -344.93621 -344.93621 -0.028197769 -0.29828301 0.29008544 -0.076395735 -344.93621 0 1887000 -344.93621 -344.93621 0.047330641 0.011437815 0.037800343 0.092753765 -344.93621 0 1887100 -344.93621 -344.93621 -0.12528767 -0.15620207 -0.18442718 -0.035233773 -344.93621 0 1887200 -344.93621 -344.93621 0.018971438 0.030478675 0.057006315 -0.030570676 -344.93621 0 1887247 -344.93621 -344.93621 0.038118625 0.037933514 0.033029669 0.043392692 -344.93621 0 Loop time of 15.0141 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 = -344.935137798 -344.936208655 -344.936208655 Force two-norm initial, final = 0.809807 8.89009e-05 Force max component initial, final = 0.527097 5.32244e-05 Final line search alpha, max atom move = 1 5.32244e-05 Iterations, force evaluations = 699 1397 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.411 | 13.411 | 13.411 | 0.0 | 89.32 Neigh | 0.47776 | 0.47776 | 0.47776 | 0.0 | 3.18 Comm | 0.36716 | 0.36716 | 0.36716 | 0.0 | 2.45 Output | 0.00026393 | 0.00026393 | 0.00026393 | 0.0 | 0.00 Modify | 0.0015044 | 0.0015044 | 0.0015044 | 0.0 | 0.01 Other | | 0.7562 | | | 5.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5878 ave 5878 max 5878 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35866 ave 35866 max 35866 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35866 Ave neighs/atom = 309.19 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 : 1887247 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1887247 -344.99379 -344.99379 -87.526458 483.19396 -376.37976 -369.39357 -344.99379 0 1887300 -344.99485 -344.99485 23.955375 18.75573 40.040701 13.069695 -344.99485 0 1887400 -344.99488 -344.99488 6.4313586 9.6295582 8.2306605 1.4338571 -344.99488 0 1887500 -344.99488 -344.99488 -0.19278295 -0.17864767 -0.23126364 -0.16843755 -344.99488 0 1887600 -344.99488 -344.99488 0.0092356664 0.029585118 0.0017410703 -0.0036191889 -344.99488 0 1887700 -344.99488 -344.99488 -2.896897e-06 1.1482139e-05 1.7359043e-05 -3.7531873e-05 -344.99488 0 1887800 -344.99488 -344.99488 -5.4583554e-08 1.9257312e-07 1.2109816e-07 -4.7742194e-07 -344.99488 0 1887818 -344.99488 -344.99488 -1.9264761e-07 -5.065696e-07 -3.7214845e-07 3.0077523e-07 -344.99488 0 Loop time of 12.3409 on 1 procs for 571 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -344.993794828 -344.994883898 -344.994883898 Force two-norm initial, final = 0.88765 9.14042e-10 Force max component initial, final = 0.592564 6.20962e-10 Final line search alpha, max atom move = 1 6.20962e-10 Iterations, force evaluations = 571 1142 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.041 | 11.041 | 11.041 | 0.0 | 89.47 Neigh | 0.50102 | 0.50102 | 0.50102 | 0.0 | 4.06 Comm | 0.22018 | 0.22018 | 0.22018 | 0.0 | 1.78 Output | 0.00023651 | 0.00023651 | 0.00023651 | 0.0 | 0.00 Modify | 0.017483 | 0.017483 | 0.017483 | 0.0 | 0.14 Other | | 0.5606 | | | 4.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5878 ave 5878 max 5878 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35878 ave 35878 max 35878 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35878 Ave neighs/atom = 309.293 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 : 1887818 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1887818 -345.04299 -345.04299 -81.90431 498.0735 -429.23043 -314.556 -345.04299 0 1887900 -345.04383 -345.04383 -3.0891538 -4.5196605 -0.85289062 -3.8949102 -345.04383 0 1888000 -345.04385 -345.04385 -1.7985188 3.1679798 -7.7443149 -0.81922143 -345.04385 0 1888100 -345.04385 -345.04385 2.1143928 1.7992663 2.463801 2.0801111 -345.04385 0 1888200 -345.04385 -345.04385 -0.027995649 0.047085885 0.0054775668 -0.1365504 -345.04385 0 1888300 -345.04385 -345.04385 -0.00028571781 -0.0092407126 0.0060437035 0.0023398556 -345.04385 0 1888400 -345.04385 -345.04385 -0.0013380874 -0.00086462056 0.00084500154 -0.0039946432 -345.04385 0 1888433 -345.04385 -345.04385 -0.00012420118 0.0021884723 -0.002333026 -0.00022804983 -345.04385 0 Loop time of 13.0684 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 = -345.042985617 -345.043847001 -345.043847001 Force two-norm initial, final = 0.901152 4.41508e-06 Force max component initial, final = 0.61076 2.86147e-06 Final line search alpha, max atom move = 1 2.86147e-06 Iterations, force evaluations = 615 1230 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.014 | 12.014 | 12.014 | 0.0 | 91.93 Neigh | 0.27077 | 0.27077 | 0.27077 | 0.0 | 2.07 Comm | 0.1559 | 0.1559 | 0.1559 | 0.0 | 1.19 Output | 0.00023198 | 0.00023198 | 0.00023198 | 0.0 | 0.00 Modify | 0.017578 | 0.017578 | 0.017578 | 0.0 | 0.13 Other | | 0.6099 | | | 4.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5878 ave 5878 max 5878 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35878 ave 35878 max 35878 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35878 Ave neighs/atom = 309.293 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 : 1888433 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1888433 -345.07217 -345.07217 -48.784456 500.70473 -461.91625 -185.14185 -345.07217 0 1888500 -345.07262 -345.07262 4.471785 5.4095003 7.9229817 0.082873096 -345.07262 0 1888600 -345.07263 -345.07263 0.69135977 1.157164 -0.81267115 1.7295865 -345.07263 0 1888700 -345.07263 -345.07263 0.036887922 -1.6449493 -0.66919297 2.424806 -345.07263 0 1888800 -345.07263 -345.07263 0.010056181 0.030299672 0.016536562 -0.016667693 -345.07263 0 1888900 -345.07263 -345.07263 0.003301203 -0.00077204522 0.0022716578 0.0084039965 -345.07263 0 1889000 -345.07263 -345.07263 0.00013437421 0.00016112631 5.0676829e-05 0.0001913195 -345.07263 0 1889100 -345.07263 -345.07263 5.0375549e-08 -2.8483983e-07 5.5717191e-07 -1.2120543e-07 -345.07263 0 1889200 -345.07263 -345.07263 -7.595172e-08 -1.3877926e-07 -9.005132e-09 -8.0070764e-08 -345.07263 0 1889226 -345.07263 -345.07263 1.4134715e-08 2.2539296e-08 1.0443085e-08 9.421764e-09 -345.07263 0 Loop time of 16.6002 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 = -345.072169413 -345.072627841 -345.072627841 Force two-norm initial, final = 0.868401 4.28151e-11 Force max component initial, final = 0.613936 2.76247e-11 Final line search alpha, max atom move = 1 2.76247e-11 Iterations, force evaluations = 793 1586 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.044 | 15.044 | 15.044 | 0.0 | 90.63 Neigh | 0.28873 | 0.28873 | 0.28873 | 0.0 | 1.74 Comm | 0.24824 | 0.24824 | 0.24824 | 0.0 | 1.50 Output | 0.00030231 | 0.00030231 | 0.00030231 | 0.0 | 0.00 Modify | 0.021999 | 0.021999 | 0.021999 | 0.0 | 0.13 Other | | 0.9968 | | | 6.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5886 ave 5886 max 5886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35878 ave 35878 max 35878 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35878 Ave neighs/atom = 309.293 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 : 1889226 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1889226 -345.07087 -345.07087 4.9867972 478.25525 -475.15828 11.863429 -345.07087 0 1889300 -345.0711 -345.0711 1.2422683 -0.41981448 1.5100018 2.6366176 -345.0711 0 1889400 -345.0711 -345.0711 3.9645167 4.3437802 2.969301 4.5804689 -345.0711 0 1889500 -345.0711 -345.0711 0.015908091 0.066365848 0.042021964 -0.060663539 -345.0711 0 1889600 -345.0711 -345.0711 0.0017845683 0.012868399 -0.018776418 0.011261724 -345.0711 0 1889700 -345.0711 -345.0711 -0.0010081921 -0.00052548315 -0.0016319627 -0.00086713047 -345.0711 0 1889718 -345.0711 -345.0711 -8.8674563e-06 -8.0390332e-05 8.6372488e-05 -3.2584524e-05 -345.0711 0 Loop time of 10.1504 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 = -345.070865066 -345.071100639 -345.071100639 Force two-norm initial, final = 0.827069 1.59968e-07 Force max component initial, final = 0.586382 1.05938e-07 Final line search alpha, max atom move = 1 1.05938e-07 Iterations, force evaluations = 492 984 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.2921 | 9.2921 | 9.2921 | 0.0 | 91.54 Neigh | 0.040747 | 0.040747 | 0.040747 | 0.0 | 0.40 Comm | 0.20355 | 0.20355 | 0.20355 | 0.0 | 2.01 Output | 0.00021887 | 0.00021887 | 0.00021887 | 0.0 | 0.00 Modify | 0.04179 | 0.04179 | 0.04179 | 0.0 | 0.41 Other | | 0.5719 | | | 5.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5869 ave 5869 max 5869 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35878 ave 35878 max 35878 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35878 Ave neighs/atom = 309.293 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 : 1889718 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1889718 -345.03078 -345.03078 63.501002 394.08493 -466.91319 263.33127 -345.03078 0 1889800 -345.03143 -345.03143 -2.5069198 6.4882106 -26.076296 12.067326 -345.03143 0 1889900 -345.03144 -345.03144 -6.2411428 -6.7703281 -7.3563091 -4.5967912 -345.03144 0 1890000 -345.03144 -345.03144 -0.14001843 -0.30875384 0.63038523 -0.74168669 -345.03144 0 1890100 -345.03144 -345.03144 0.025085142 0.031108761 -0.0020678924 0.046214556 -345.03144 0 1890189 -345.03144 -345.03144 -0.0045392615 -0.022923222 0.026165426 -0.016859988 -345.03144 0 Loop time of 10.2213 on 1 procs for 471 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -345.030779597 -345.031441712 -345.031441712 Force two-norm initial, final = 0.821957 4.85169e-05 Force max component initial, final = 0.572478 3.2094e-05 Final line search alpha, max atom move = 1 3.2094e-05 Iterations, force evaluations = 471 942 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.0306 | 9.0306 | 9.0306 | 0.0 | 88.35 Neigh | 0.55714 | 0.55714 | 0.55714 | 0.0 | 5.45 Comm | 0.13227 | 0.13227 | 0.13227 | 0.0 | 1.29 Output | 0.00013995 | 0.00013995 | 0.00013995 | 0.0 | 0.00 Modify | 0.00095439 | 0.00095439 | 0.00095439 | 0.0 | 0.01 Other | | 0.5002 | | | 4.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5878 ave 5878 max 5878 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35878 ave 35878 max 35878 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35878 Ave neighs/atom = 309.293 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 : 1890189 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1890189 -344.94784 -344.94784 136.27243 291.68136 -432.90713 550.04307 -344.94784 0 1890200 -344.94949 -344.94949 26.321783 0.65469111 68.644413 9.6662441 -344.94949 0 1890300 -344.94994 -344.94994 -12.46434 -9.3729824 -7.9744936 -20.045545 -344.94994 0 1890400 -344.94995 -344.94995 0.53354015 0.46645942 0.3142442 0.81991684 -344.94995 0 1890500 -344.94996 -344.94996 -1.5458446 -3.8244484 -2.7789102 1.9658248 -344.94996 0 1890600 -344.94996 -344.94996 -0.021313819 0.17943044 -0.13617364 -0.10719825 -344.94996 0 1890700 -344.94996 -344.94996 -0.020621618 -0.019529664 0.02145002 -0.06378521 -344.94996 0 1890800 -344.94996 -344.94996 -1.1641468e-05 0.000115197 -0.00015232143 2.2000229e-06 -344.94996 0 1890900 -344.94996 -344.94996 5.1833309e-06 5.635028e-06 5.7091622e-06 4.2058025e-06 -344.94996 0 1890969 -344.94996 -344.94996 -5.1527264e-08 -3.4798223e-08 -8.6091447e-09 -1.1117443e-07 -344.94996 0 Loop time of 16.664 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 = -344.947844667 -344.949955657 -344.949955657 Force two-norm initial, final = 0.95183 1.53303e-10 Force max component initial, final = 0.674443 1.36301e-10 Final line search alpha, max atom move = 1 1.36301e-10 Iterations, force evaluations = 780 1560 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.535 | 14.535 | 14.535 | 0.0 | 87.22 Neigh | 0.60201 | 0.60201 | 0.60201 | 0.0 | 3.61 Comm | 0.44234 | 0.44234 | 0.44234 | 0.0 | 2.65 Output | 0.00030112 | 0.00030112 | 0.00030112 | 0.0 | 0.00 Modify | 0.0016053 | 0.0016053 | 0.0016053 | 0.0 | 0.01 Other | | 1.083 | | | 6.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5879 ave 5879 max 5879 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35878 ave 35878 max 35878 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35878 Ave neighs/atom = 309.293 Neighbor list builds = 98 Dangerous builds = 58 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1890969 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1890969 -344.82418 -344.82418 196.93533 148.74353 -387.38972 829.45219 -344.82418 0 1891000 -344.82819 -344.82819 76.268678 30.494308 130.83122 67.480502 -344.82819 0 1891100 -344.82863 -344.82863 0.0023868277 2.8825917 -0.84663954 -2.0287917 -344.82863 0 1891200 -344.82863 -344.82863 -1.6506067 0.2730379 -1.2338596 -3.9909985 -344.82863 0 1891300 -344.82864 -344.82864 -0.26871856 0.15016934 0.080830904 -1.0371559 -344.82864 0 1891400 -344.82864 -344.82864 0.0035092955 0.011495551 0.01173551 -0.012703175 -344.82864 0 1891461 -344.82864 -344.82864 -0.0043986226 -0.0052279337 -0.0053782867 -0.0025896472 -344.82864 0 Loop time of 10.6573 on 1 procs for 492 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -344.82418323 -344.828635289 -344.828635289 Force two-norm initial, final = 1.1776 1.24034e-05 Force max component initial, final = 1.01718 6.59832e-06 Final line search alpha, max atom move = 1 6.59832e-06 Iterations, force evaluations = 492 984 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.3136 | 9.3136 | 9.3136 | 0.0 | 87.39 Neigh | 0.63106 | 0.63106 | 0.63106 | 0.0 | 5.92 Comm | 0.17086 | 0.17086 | 0.17086 | 0.0 | 1.60 Output | 0.02064 | 0.02064 | 0.02064 | 0.0 | 0.19 Modify | 0.0010219 | 0.0010219 | 0.0010219 | 0.0 | 0.01 Other | | 0.5201 | | | 4.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5880 ave 5880 max 5880 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35878 ave 35878 max 35878 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35878 Ave neighs/atom = 309.293 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 : 1891461 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1891461 -344.66732 -344.66732 258.39491 18.786396 -331.08144 1087.4798 -344.66732 0 1891500 -344.67407 -344.67407 2.3788226 111.8865 -58.946519 -45.803517 -344.67407 0 1891600 -344.67459 -344.67459 -2.5849406 -18.930025 22.566132 -11.390928 -344.67459 0 1891700 -344.67463 -344.67463 -1.7984209 -2.8889202 -0.41102289 -2.0953195 -344.67463 0 1891800 -344.67463 -344.67463 0.42128106 1.1855671 1.3202961 -1.24202 -344.67463 0 1891900 -344.67463 -344.67463 0.59541879 0.70358825 0.44590808 0.63676005 -344.67463 0 1892000 -344.67463 -344.67463 0.029862211 -0.067626207 -0.096511052 0.25372389 -344.67463 0 1892100 -344.67463 -344.67463 -0.030694414 0.029848237 -0.065004155 -0.056927325 -344.67463 0 1892200 -344.67463 -344.67463 -5.9964206e-05 0.0002623123 -0.00032676862 -0.00011543629 -344.67463 0 1892253 -344.67463 -344.67463 -1.7028025e-05 3.2475823e-06 -4.084848e-05 -1.3483178e-05 -344.67463 0 Loop time of 17.213 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 = -344.667315102 -344.674631487 -344.674631487 Force two-norm initial, final = 1.44905 7.05735e-08 Force max component initial, final = 1.33386 5.01251e-08 Final line search alpha, max atom move = 1 5.01251e-08 Iterations, force evaluations = 792 1584 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.032 | 15.032 | 15.032 | 0.0 | 87.33 Neigh | 0.92263 | 0.92263 | 0.92263 | 0.0 | 5.36 Comm | 0.38957 | 0.38957 | 0.38957 | 0.0 | 2.26 Output | 0.00028062 | 0.00028062 | 0.00028062 | 0.0 | 0.00 Modify | 0.0016143 | 0.0016143 | 0.0016143 | 0.0 | 0.01 Other | | 0.8667 | | | 5.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5881 ave 5881 max 5881 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35866 ave 35866 max 35866 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35866 Ave neighs/atom = 309.19 Neighbor list builds = 134 Dangerous builds = 81 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1892253 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1892253 -344.48877 -344.48877 298.46431 -99.854399 -277.72439 1272.9717 -344.48877 0 1892300 -344.49788 -344.49788 -22.2469 -20.753724 53.218042 -99.205017 -344.49788 0 1892400 -344.49833 -344.49833 -15.569034 -36.438212 -25.69103 15.422139 -344.49833 0 1892500 -344.49834 -344.49834 -0.048427197 -0.12244964 -0.9032295 0.88039755 -344.49834 0 1892600 -344.49834 -344.49834 -0.016368354 -0.28868256 0.65982443 -0.42024693 -344.49834 0 1892700 -344.49834 -344.49834 0.00035312878 -0.033149961 0.037828629 -0.0036192817 -344.49834 0 1892800 -344.49834 -344.49834 -0.0029931955 -0.03063617 -0.014478906 0.03613549 -344.49834 0 1892900 -344.49834 -344.49834 0.006387016 0.06850028 -0.08497403 0.035634797 -344.49834 0 1893000 -344.49834 -344.49834 0.0012864796 -0.035026374 0.049441283 -0.01055547 -344.49834 0 1893100 -344.49834 -344.49834 1.3348176e-05 5.3718447e-05 0.00010203889 -0.00011571281 -344.49834 0 1893200 -344.49834 -344.49834 -1.1949841e-06 1.5604646e-06 4.3217023e-06 -9.4671192e-06 -344.49834 0 1893300 -344.49834 -344.49834 -9.7064511e-08 -4.0133438e-08 -9.2943795e-08 -1.581163e-07 -344.49834 0 1893393 -344.49834 -344.49834 2.0841824e-09 1.2167528e-09 2.0625019e-09 2.9732924e-09 -344.49834 0 Loop time of 24.2557 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 = -344.488772696 -344.498343374 -344.498343374 Force two-norm initial, final = 1.66734 5.97125e-12 Force max component initial, final = 1.56181 3.6471e-12 Final line search alpha, max atom move = 1 3.6471e-12 Iterations, force evaluations = 1140 2280 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.748 | 21.748 | 21.748 | 0.0 | 89.66 Neigh | 0.64183 | 0.64183 | 0.64183 | 0.0 | 2.65 Comm | 0.51902 | 0.51902 | 0.51902 | 0.0 | 2.14 Output | 0.016726 | 0.016726 | 0.016726 | 0.0 | 0.07 Modify | 0.0024226 | 0.0024226 | 0.0024226 | 0.0 | 0.01 Other | | 1.328 | | | 5.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5890 ave 5890 max 5890 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35870 ave 35870 max 35870 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35870 Ave neighs/atom = 309.224 Neighbor list builds = 105 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 : 1893393 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1893393 -344.29956 -344.29956 333.6134 -187.18099 -226.96325 1414.9844 -344.29956 0 1893400 -344.30736 -344.30736 -127.9124 -601.80957 429.16082 -211.08845 -344.30736 0 1893500 -344.31061 -344.31061 -51.305108 -63.552493 -92.949137 2.5863057 -344.31061 0 1893600 -344.3107 -344.3107 -1.9295981 -1.012532 -1.0906323 -3.6856299 -344.3107 0 1893700 -344.3107 -344.3107 -1.3406453 -1.6164445 -1.7746659 -0.63082544 -344.3107 0 1893800 -344.3107 -344.3107 0.030104269 0.0275368 0.058511723 0.0042642841 -344.3107 0 1893900 -344.3107 -344.3107 0.010359297 0.0050611341 0.0079821647 0.018034591 -344.3107 0 1893937 -344.3107 -344.3107 -8.2272973e-06 3.8843837e-05 7.0599425e-05 -0.00013412515 -344.3107 0 Loop time of 12.0898 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 = -344.299556671 -344.310697479 -344.310697479 Force two-norm initial, final = 1.84154 3.57013e-07 Force max component initial, final = 1.7366 1.64575e-07 Final line search alpha, max atom move = 1 1.64575e-07 Iterations, force evaluations = 544 1088 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.491 | 10.491 | 10.491 | 0.0 | 86.78 Neigh | 0.85145 | 0.85145 | 0.85145 | 0.0 | 7.04 Comm | 0.23866 | 0.23866 | 0.23866 | 0.0 | 1.97 Output | 0.0002203 | 0.0002203 | 0.0002203 | 0.0 | 0.00 Modify | 0.0011191 | 0.0011191 | 0.0011191 | 0.0 | 0.01 Other | | 0.507 | | | 4.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5890 ave 5890 max 5890 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35815 ave 35815 max 35815 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35815 Ave neighs/atom = 308.75 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 : 1893937 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1893937 -344.11032 -344.11032 329.35459 -266.19938 -180.10424 1434.3674 -344.11032 0 1894000 -344.12113 -344.12113 45.021356 -49.667139 119.73298 64.998224 -344.12113 0 1894100 -344.12161 -344.12161 -0.7613147 -1.5578371 -6.8159815 6.0898745 -344.12161 0 1894200 -344.12162 -344.12162 -0.27103031 1.8677519 -2.5700406 -0.11080225 -344.12162 0 1894300 -344.12162 -344.12162 0.055275677 0.1209209 -0.4487132 0.49361933 -344.12162 0 1894400 -344.12162 -344.12162 -0.72395084 -1.9041929 -0.37467129 0.10701165 -344.12162 0 1894500 -344.12162 -344.12162 0.26273841 0.34354651 0.28132343 0.16334529 -344.12162 0 1894567 -344.12162 -344.12162 -0.012864423 -0.013513377 -0.020260318 -0.0048195731 -344.12162 0 Loop time of 13.9009 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 = -344.110320093 -344.121620622 -344.121620622 Force two-norm initial, final = 1.87327 3.08815e-05 Force max component initial, final = 1.76104 2.48835e-05 Final line search alpha, max atom move = 1 2.48835e-05 Iterations, force evaluations = 630 1260 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.129 | 12.129 | 12.129 | 0.0 | 87.26 Neigh | 0.7909 | 0.7909 | 0.7909 | 0.0 | 5.69 Comm | 0.19185 | 0.19185 | 0.19185 | 0.0 | 1.38 Output | 0.00022626 | 0.00022626 | 0.00022626 | 0.0 | 0.00 Modify | 0.0013494 | 0.0013494 | 0.0013494 | 0.0 | 0.01 Other | | 0.7872 | | | 5.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5890 ave 5890 max 5890 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35775 ave 35775 max 35775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35775 Ave neighs/atom = 308.405 Neighbor list builds = 131 Dangerous builds = 82 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1894567 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1894567 -343.92884 -343.92884 324.80675 -300.87775 -134.16096 1409.4589 -343.92884 0 1894600 -343.93885 -343.93885 9.3595749 8.5477039 -1.4383381 20.969359 -343.93885 0 1894700 -343.93946 -343.93946 -2.8197497 -4.8387929 1.4500172 -5.0704735 -343.93946 0 1894800 -343.93947 -343.93947 -2.3510327 -0.77715448 -1.4363147 -4.8396289 -343.93947 0 1894900 -343.93947 -343.93947 -0.74812669 0.18852377 -0.12221495 -2.3106889 -343.93947 0 1895000 -343.93947 -343.93947 0.01864174 0.10431836 -0.090748923 0.04235578 -343.93947 0 1895100 -343.93947 -343.93947 -0.00030079563 -0.004548851 0.0066332937 -0.0029868296 -343.93947 0 1895200 -343.93947 -343.93947 -0.00060616981 -0.0010559053 -0.00055899479 -0.00020360933 -343.93947 0 1895294 -343.93947 -343.93947 -1.2396319e-07 -4.1996996e-07 8.8012942e-08 -3.9932564e-08 -343.93947 0 Loop time of 15.6102 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 = energy tolerance Energy initial, next-to-last, final = -343.928843254 -343.939473189 -343.939473189 Force two-norm initial, final = 1.84331 1.61479e-08 Force max component initial, final = 1.73111 3.47537e-09 Final line search alpha, max atom move = 1 3.47537e-09 Iterations, force evaluations = 727 1454 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.96 | 13.96 | 13.96 | 0.0 | 89.43 Neigh | 0.61301 | 0.61301 | 0.61301 | 0.0 | 3.93 Comm | 0.24751 | 0.24751 | 0.24751 | 0.0 | 1.59 Output | 0.0002687 | 0.0002687 | 0.0002687 | 0.0 | 0.00 Modify | 0.0015271 | 0.0015271 | 0.0015271 | 0.0 | 0.01 Other | | 0.7878 | | | 5.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5890 ave 5890 max 5890 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35739 ave 35739 max 35739 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35739 Ave neighs/atom = 308.095 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 : 1895294 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1895294 -343.76141 -343.76141 301.39477 -320.0505 -101.74172 1325.9765 -343.76141 0 1895300 -343.76757 -343.76757 92.131638 116.83166 64.150118 95.413139 -343.76757 0 1895400 -343.77048 -343.77048 -17.411833 -3.2716322 -12.288263 -36.675604 -343.77048 0 1895500 -343.7706 -343.7706 3.3241086 1.0184463 4.0035892 4.9502903 -343.7706 0 1895600 -343.7706 -343.7706 1.7242788 0.67160117 0.25566915 4.245566 -343.7706 0 1895700 -343.7706 -343.7706 1.1143303 0.94406355 0.92966391 1.4692635 -343.7706 0 1895800 -343.7706 -343.7706 -0.23703388 -0.31586545 -0.46699417 0.071757977 -343.7706 0 1895900 -343.7706 -343.7706 -0.00099695797 -0.00022216885 -0.00078952341 -0.0019791817 -343.7706 0 1896000 -343.7706 -343.7706 -4.4859037e-06 -4.6755768e-06 -5.6802696e-06 -3.1018649e-06 -343.7706 0 1896100 -343.7706 -343.7706 7.7342998e-09 6.6839215e-09 -3.4989619e-09 2.001794e-08 -343.7706 0 1896166 -343.7706 -343.7706 -2.1574152e-09 -2.5124403e-09 -3.8198047e-09 -1.4000052e-10 -343.7706 0 Loop time of 18.8804 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 = -343.76140924 -343.77059951 -343.77059951 Force two-norm initial, final = 1.7406 1.25125e-11 Force max component initial, final = 1.62921 4.6948e-12 Final line search alpha, max atom move = 1 4.6948e-12 Iterations, force evaluations = 872 1744 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.667 | 16.667 | 16.667 | 0.0 | 88.28 Neigh | 0.90213 | 0.90213 | 0.90213 | 0.0 | 4.78 Comm | 0.4637 | 0.4637 | 0.4637 | 0.0 | 2.46 Output | 0.00037265 | 0.00037265 | 0.00037265 | 0.0 | 0.00 Modify | 0.0018911 | 0.0018911 | 0.0018911 | 0.0 | 0.01 Other | | 0.8452 | | | 4.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5890 ave 5890 max 5890 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35727 ave 35727 max 35727 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35727 Ave neighs/atom = 307.991 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 : 1896166 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1896166 -343.61235 -343.61235 270.23952 -321.10753 -70.835851 1202.662 -343.61235 0 1896200 -343.61934 -343.61934 -26.36547 -19.573775 4.3516205 -63.874256 -343.61934 0 1896300 -343.61976 -343.61976 17.225061 45.681345 15.107026 -9.1131886 -343.61976 0 1896400 -343.61977 -343.61977 -4.3585661 -5.0026967 -4.5377482 -3.5352534 -343.61977 0 1896500 -343.61977 -343.61977 0.18906627 0.3203816 0.18829009 0.058527141 -343.61977 0 1896600 -343.61977 -343.61977 -0.0043717969 -0.038836571 -0.0020365858 0.027757766 -343.61977 0 1896679 -343.61977 -343.61977 -0.016065805 -0.0098697674 0.0039009749 -0.042228624 -343.61977 0 Loop time of 11.1339 on 1 procs for 513 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.612349063 -343.619767709 -343.619767709 Force two-norm initial, final = 1.58518 5.36462e-05 Force max component initial, final = 1.47825 5.18995e-05 Final line search alpha, max atom move = 1 5.18995e-05 Iterations, force evaluations = 513 1026 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.6912 | 9.6912 | 9.6912 | 0.0 | 87.04 Neigh | 0.62236 | 0.62236 | 0.62236 | 0.0 | 5.59 Comm | 0.28267 | 0.28267 | 0.28267 | 0.0 | 2.54 Output | 0.00018311 | 0.00018311 | 0.00018311 | 0.0 | 0.00 Modify | 0.0010881 | 0.0010881 | 0.0010881 | 0.0 | 0.01 Other | | 0.5364 | | | 4.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5881 ave 5881 max 5881 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35744 ave 35744 max 35744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35744 Ave neighs/atom = 308.138 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 : 1896679 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1896679 -343.48441 -343.48441 241.33891 -274.04221 -48.92452 1046.9835 -343.48441 0 1896700 -343.48933 -343.48933 -57.208213 -72.387186 -98.428005 -0.80944903 -343.48933 0 1896800 -343.48994 -343.48994 -33.033404 -15.850896 -18.884955 -64.364361 -343.48994 0 1896900 -343.48997 -343.48997 1.3348769 2.6948797 2.8417686 -1.5320175 -343.48997 0 1897000 -343.48997 -343.48997 -0.07506786 1.3456733 -1.8271049 0.25622797 -343.48997 0 1897100 -343.48997 -343.48997 0.45443303 -0.094605952 0.97866221 0.47924285 -343.48997 0 1897200 -343.48997 -343.48997 -0.00087707899 0.12522853 0.093190945 -0.22105071 -343.48997 0 1897300 -343.48997 -343.48997 0.035688062 0.11475628 0.125717 -0.13340909 -343.48997 0 1897400 -343.48997 -343.48997 0.1896595 0.26605297 0.11208921 0.19083633 -343.48997 0 1897500 -343.48997 -343.48997 0.0026730621 0.0021693439 0.0015755306 0.004274312 -343.48997 0 1897600 -343.48997 -343.48997 0.00030682253 0.00050157515 0.00057909049 -0.00016019805 -343.48997 0 1897700 -343.48997 -343.48997 0.00049074084 0.00035278555 0.00049822653 0.00062121044 -343.48997 0 1897800 -343.48997 -343.48997 9.9175205e-08 -4.0695867e-06 2.8503817e-06 1.5167306e-06 -343.48997 0 1897844 -343.48997 -343.48997 1.2195627e-08 -3.7007552e-09 3.4600673e-09 3.6827569e-08 -343.48997 0 Loop time of 24.5563 on 1 procs for 1165 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.48441108 -343.489967364 -343.489967364 Force two-norm initial, final = 1.3771 4.60161e-11 Force max component initial, final = 1.28734 4.52786e-11 Final line search alpha, max atom move = 1 4.52786e-11 Iterations, force evaluations = 1165 2330 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.155 | 22.155 | 22.155 | 0.0 | 90.22 Neigh | 0.58159 | 0.58159 | 0.58159 | 0.0 | 2.37 Comm | 0.44944 | 0.44944 | 0.44944 | 0.0 | 1.83 Output | 0.00046992 | 0.00046992 | 0.00046992 | 0.0 | 0.00 Modify | 0.0024161 | 0.0024161 | 0.0024161 | 0.0 | 0.01 Other | | 1.367 | | | 5.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5880 ave 5880 max 5880 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35743 ave 35743 max 35743 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35743 Ave neighs/atom = 308.129 Neighbor list builds = 90 Dangerous builds = 53 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1897844 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1897844 -343.3794 -343.3794 201.59409 -230.43058 -32.575548 867.7884 -343.3794 0 1897900 -343.38308 -343.38308 62.784593 95.689319 10.180543 82.483917 -343.38308 0 1898000 -343.38319 -343.38319 -0.11476343 4.323144 2.3411551 -7.0085893 -343.38319 0 1898100 -343.38319 -343.38319 -1.6473943 -4.0652605 -1.229413 0.35249065 -343.38319 0 1898200 -343.38319 -343.38319 0.4399744 -0.13134827 1.278249 0.17302249 -343.38319 0 1898300 -343.38319 -343.38319 -0.61137997 -0.3069308 -0.67202368 -0.85518542 -343.38319 0 1898400 -343.38319 -343.38319 0.16460119 0.66712962 0.35453251 -0.52785857 -343.38319 0 1898480 -343.38319 -343.38319 -0.0029063639 -0.0040683198 -0.0073697473 0.0027189756 -343.38319 0 Loop time of 14.0009 on 1 procs for 636 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.379395839 -343.38319044 -343.38319044 Force two-norm initial, final = 1.14173 1.36937e-05 Force max component initial, final = 1.06734 9.06636e-06 Final line search alpha, max atom move = 1 9.06636e-06 Iterations, force evaluations = 636 1272 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.215 | 12.215 | 12.215 | 0.0 | 87.24 Neigh | 0.89713 | 0.89713 | 0.89713 | 0.0 | 6.41 Comm | 0.29446 | 0.29446 | 0.29446 | 0.0 | 2.10 Output | 0.00023079 | 0.00023079 | 0.00023079 | 0.0 | 0.00 Modify | 0.0013549 | 0.0013549 | 0.0013549 | 0.0 | 0.01 Other | | 0.5931 | | | 4.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5878 ave 5878 max 5878 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35738 ave 35738 max 35738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35738 Ave neighs/atom = 308.086 Neighbor list builds = 127 Dangerous builds = 73 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1898480 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1898480 -343.2983 -343.2983 157.09628 -182.95146 -22.874117 677.11441 -343.2983 0 1898500 -343.30031 -343.30031 8.3567935 6.8482605 12.631811 5.5903091 -343.30031 0 1898600 -343.30059 -343.30059 -3.2621433 -5.8312287 5.3853179 -9.3405192 -343.30059 0 1898700 -343.30059 -343.30059 2.4951867 3.0337433 3.5416664 0.91015052 -343.30059 0 1898800 -343.30059 -343.30059 -0.031646533 -0.11209195 -0.445961 0.46311334 -343.30059 0 1898900 -343.30059 -343.30059 -0.017537372 0.023647596 -0.001238193 -0.075021518 -343.30059 0 1898955 -343.30059 -343.30059 0.00014363109 -0.0014518911 0.00097727312 0.00090551124 -343.30059 0 Loop time of 10.3291 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 = energy tolerance Energy initial, next-to-last, final = -343.298299138 -343.300590099 -343.300590099 Force two-norm initial, final = 0.8913 3.77103e-06 Force max component initial, final = 0.833043 1.78676e-06 Final line search alpha, max atom move = 1 1.78676e-06 Iterations, force evaluations = 475 950 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.1053 | 9.1053 | 9.1053 | 0.0 | 88.15 Neigh | 0.53535 | 0.53535 | 0.53535 | 0.0 | 5.18 Comm | 0.26006 | 0.26006 | 0.26006 | 0.0 | 2.52 Output | 0.00018096 | 0.00018096 | 0.00018096 | 0.0 | 0.00 Modify | 0.001018 | 0.001018 | 0.001018 | 0.0 | 0.01 Other | | 0.4272 | | | 4.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5878 ave 5878 max 5878 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35766 ave 35766 max 35766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35766 Ave neighs/atom = 308.328 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 : 1898955 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1898955 -343.24182 -343.24182 100.08933 -135.80609 -14.823628 450.89771 -343.24182 0 1899000 -343.24288 -343.24288 -2.112201 2.4293157 -2.5844912 -6.1814275 -343.24288 0 1899100 -343.24292 -343.24292 2.4250714 2.079464 5.1097648 0.085985558 -343.24292 0 1899200 -343.24293 -343.24293 -0.45162168 -1.0448627 -0.30046682 -0.0095355065 -343.24293 0 1899300 -343.24293 -343.24293 -0.2912238 -0.23681631 -0.083849321 -0.55300577 -343.24293 0 1899400 -343.24293 -343.24293 -0.19753784 0.27324668 -0.1509092 -0.71495101 -343.24293 0 1899500 -343.24293 -343.24293 -0.0028339375 0.066233875 0.07314077 -0.14787646 -343.24293 0 1899600 -343.24293 -343.24293 -0.25645538 -0.27415047 -0.15420636 -0.34100933 -343.24293 0 1899700 -343.24293 -343.24293 -0.054500705 0.010176377 -0.052021545 -0.12165695 -343.24293 0 1899800 -343.24293 -343.24293 -7.0167702e-06 -0.00018468207 0.00036992195 -0.00020629018 -343.24293 0 1899900 -343.24293 -343.24293 -5.4808432e-08 -3.3862251e-07 7.0793868e-07 -5.3374147e-07 -343.24293 0 1899966 -343.24293 -343.24293 -9.5024977e-09 -5.8780734e-09 -2.2698609e-08 6.9189698e-11 -343.24293 0 Loop time of 21.1881 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 = -343.241822298 -343.242925791 -343.242925791 Force two-norm initial, final = 0.599712 4.82918e-11 Force max component initial, final = 0.55485 2.79349e-11 Final line search alpha, max atom move = 1 2.79349e-11 Iterations, force evaluations = 1011 2022 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.372 | 19.372 | 19.372 | 0.0 | 91.43 Neigh | 0.30564 | 0.30564 | 0.30564 | 0.0 | 1.44 Comm | 0.37543 | 0.37543 | 0.37543 | 0.0 | 1.77 Output | 0.00039577 | 0.00039577 | 0.00039577 | 0.0 | 0.00 Modify | 0.0020976 | 0.0020976 | 0.0020976 | 0.0 | 0.01 Other | | 1.132 | | | 5.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5878 ave 5878 max 5878 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35790 ave 35790 max 35790 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35790 Ave neighs/atom = 308.534 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 : 1899966 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1899966 -343.21036 -343.21036 57.022106 -74.404433 -7.2146181 252.68537 -343.21036 0 1900000 -343.2107 -343.2107 -4.2107088 11.067052 -22.120582 -1.5785962 -343.2107 0 1900100 -343.21072 -343.21072 -1.4933637 -2.4523262 -1.1850821 -0.84268279 -343.21072 0 1900200 -343.21072 -343.21072 0.63332435 -0.58424657 1.0975684 1.3866512 -343.21072 0 1900300 -343.21072 -343.21072 0.047977063 0.17669629 -0.016614363 -0.016150741 -343.21072 0 1900400 -343.21072 -343.21072 0.020401512 0.061529222 -0.0059483589 0.0056236721 -343.21072 0 1900439 -343.21072 -343.21072 -0.031138377 -0.061402956 0.020029895 -0.052042071 -343.21072 0 Loop time of 10.0238 on 1 procs for 473 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.210363828 -343.210724049 -343.210724049 Force two-norm initial, final = 0.335843 0.000111479 Force max component initial, final = 0.310987 7.55787e-05 Final line search alpha, max atom move = 1 7.55787e-05 Iterations, force evaluations = 473 946 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.7999 | 8.7999 | 8.7999 | 0.0 | 87.79 Neigh | 0.28183 | 0.28183 | 0.28183 | 0.0 | 2.81 Comm | 0.25604 | 0.25604 | 0.25604 | 0.0 | 2.55 Output | 0.00018716 | 0.00018716 | 0.00018716 | 0.0 | 0.00 Modify | 0.00099325 | 0.00099325 | 0.00099325 | 0.0 | 0.01 Other | | 0.6849 | | | 6.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5886 ave 5886 max 5886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35786 ave 35786 max 35786 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35786 Ave neighs/atom = 308.5 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 : 1900439 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1900439 -343.20385 -343.20385 10.4381 -21.185401 1.5964701 50.90323 -343.20385 0 1900500 -343.20387 -343.20387 0.076160782 -0.0063919404 -0.26912205 0.50399634 -343.20387 0 1900600 -343.20387 -343.20387 -0.20289701 -0.71830143 -0.14226206 0.25187247 -343.20387 0 1900700 -343.20387 -343.20387 -0.0057737822 0.0026310524 -0.0054257028 -0.014526696 -343.20387 0 1900774 -343.20387 -343.20387 0.0027600147 0.0090517932 0.0010577346 -0.0018294837 -343.20387 0 Loop time of 6.96252 on 1 procs for 335 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.203846221 -343.20387122 -343.20387122 Force two-norm initial, final = 0.072194 1.23765e-05 Force max component initial, final = 0.0626531 1.11415e-05 Final line search alpha, max atom move = 1 1.11415e-05 Iterations, force evaluations = 335 670 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.5159 | 6.5159 | 6.5159 | 0.0 | 93.59 Neigh | 0.052142 | 0.052142 | 0.052142 | 0.0 | 0.75 Comm | 0.15184 | 0.15184 | 0.15184 | 0.0 | 2.18 Output | 0.0001018 | 0.0001018 | 0.0001018 | 0.0 | 0.00 Modify | 0.00069141 | 0.00069141 | 0.00069141 | 0.0 | 0.01 Other | | 0.2418 | | | 3.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5877 ave 5877 max 5877 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35778 ave 35778 max 35778 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35778 Ave neighs/atom = 308.431 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 : 1900774 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1900774 -343.22238 -343.22238 -29.455563 45.383684 6.75796 -140.50833 -343.22238 0 1900800 -343.22249 -343.22249 -2.7375185 4.9093911 -21.154178 8.0322318 -343.22249 0 1900900 -343.2225 -343.2225 -3.8803005 -0.35305803 -5.8421403 -5.4457032 -343.2225 0 1901000 -343.22251 -343.22251 -0.65422152 -0.53351342 -0.8604784 -0.56867274 -343.22251 0 1901100 -343.22251 -343.22251 0.13083101 0.4353981 0.29908493 -0.34199 -343.22251 0 1901200 -343.22251 -343.22251 -0.14988826 -0.23052772 0.053630879 -0.27276794 -343.22251 0 1901300 -343.22251 -343.22251 -0.078146022 0.013634082 -0.14762111 -0.10045103 -343.22251 0 1901400 -343.22251 -343.22251 -0.011266422 -0.016238323 -0.004541269 -0.013019675 -343.22251 0 Loop time of 13.2198 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 = -343.222382645 -343.222505417 -343.222505417 Force two-norm initial, final = 0.189004 5.14383e-05 Force max component initial, final = 0.172944 1.99856e-05 Final line search alpha, max atom move = 1 1.99856e-05 Iterations, force evaluations = 626 1252 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.935 | 11.935 | 11.935 | 0.0 | 90.28 Neigh | 0.26382 | 0.26382 | 0.26382 | 0.0 | 2.00 Comm | 0.24144 | 0.24144 | 0.24144 | 0.0 | 1.83 Output | 0.00022101 | 0.00022101 | 0.00022101 | 0.0 | 0.00 Modify | 0.0012863 | 0.0012863 | 0.0012863 | 0.0 | 0.01 Other | | 0.7785 | | | 5.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5869 ave 5869 max 5869 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35778 ave 35778 max 35778 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35778 Ave neighs/atom = 308.431 Neighbor list builds = 38 Dangerous builds = 22 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1901400 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1901400 -343.26583 -343.26583 -70.349423 99.445878 15.365065 -325.85921 -343.26583 0 1901500 -343.26645 -343.26645 4.2729279 2.437989 5.2497558 5.131039 -343.26645 0 1901600 -343.26645 -343.26645 -1.8121957 0.024925325 -3.1798802 -2.2816324 -343.26645 0 1901700 -343.26645 -343.26645 -0.75235962 0.023166937 -0.72679239 -1.5534534 -343.26645 0 1901800 -343.26645 -343.26645 -0.77733629 -0.40188374 -1.6513273 -0.27879783 -343.26645 0 1901900 -343.26645 -343.26645 0.0058105149 -0.008994976 -0.012987097 0.039413617 -343.26645 0 1901929 -343.26645 -343.26645 -0.011683061 -0.01518241 -0.010181935 -0.0096848374 -343.26645 0 Loop time of 11.3338 on 1 procs for 529 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.265829322 -343.266454759 -343.266454759 Force two-norm initial, final = 0.434982 2.89005e-05 Force max component initial, final = 0.401065 1.86836e-05 Final line search alpha, max atom move = 1 1.86836e-05 Iterations, force evaluations = 529 1058 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.154 | 10.154 | 10.154 | 0.0 | 89.59 Neigh | 0.44295 | 0.44295 | 0.44295 | 0.0 | 3.91 Comm | 0.21662 | 0.21662 | 0.21662 | 0.0 | 1.91 Output | 0.00018311 | 0.00018311 | 0.00018311 | 0.0 | 0.00 Modify | 0.0010946 | 0.0010946 | 0.0010946 | 0.0 | 0.01 Other | | 0.5194 | | | 4.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5861 ave 5861 max 5861 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35766 ave 35766 max 35766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35766 Ave neighs/atom = 308.328 Neighbor list builds = 62 Dangerous builds = 39 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1901929 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1901929 -343.33405 -343.33405 -122.87826 147.57682 15.811834 -532.02343 -343.33405 0 1902000 -343.33555 -343.33555 5.2505879 19.431529 8.8815267 -12.561292 -343.33555 0 1902100 -343.3356 -343.3356 4.10289 1.2430672 -0.3421541 11.407757 -343.3356 0 1902200 -343.3356 -343.3356 -3.9311004 -6.3091724 -5.5522867 0.068157732 -343.3356 0 1902300 -343.3356 -343.3356 -0.30850759 0.72862918 -0.45139266 -1.2027593 -343.3356 0 1902400 -343.3356 -343.3356 0.17301458 0.082194102 0.20123875 0.2356109 -343.3356 0 1902500 -343.3356 -343.3356 0.20401993 0.068348953 0.15861446 0.38509637 -343.3356 0 1902600 -343.3356 -343.3356 0.0433736 0.050006505 -0.0089723195 0.089086613 -343.3356 0 1902700 -343.3356 -343.3356 -0.056542866 -0.070619098 -0.0059447419 -0.093064759 -343.3356 0 1902763 -343.3356 -343.3356 0.015901338 0.034099636 0.0094849411 0.0041194385 -343.3356 0 Loop time of 18.2985 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 = -343.334047641 -343.335599797 -343.335599797 Force two-norm initial, final = 0.702481 4.45616e-05 Force max component initial, final = 0.654741 4.1955e-05 Final line search alpha, max atom move = 1 4.1955e-05 Iterations, force evaluations = 834 1668 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.93 | 15.93 | 15.93 | 0.0 | 87.06 Neigh | 1.2003 | 1.2003 | 1.2003 | 0.0 | 6.56 Comm | 0.39451 | 0.39451 | 0.39451 | 0.0 | 2.16 Output | 0.00032091 | 0.00032091 | 0.00032091 | 0.0 | 0.00 Modify | 0.022047 | 0.022047 | 0.022047 | 0.0 | 0.12 Other | | 0.7515 | | | 4.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5871 ave 5871 max 5871 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35763 ave 35763 max 35763 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35763 Ave neighs/atom = 308.302 Neighbor list builds = 176 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 : 1902763 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1902763 -343.42666 -343.42666 -167.00757 200.79266 22.733303 -724.54865 -343.42666 0 1902800 -343.42933 -343.42933 -26.693544 -111.67324 29.621191 1.9714162 -343.42933 0 1902900 -343.42948 -343.42948 -5.7238654 -10.928541 -4.3031224 -1.9399326 -343.42948 0 1903000 -343.42948 -343.42948 -0.94109491 -2.1241072 -1.8307856 1.131608 -343.42948 0 1903100 -343.42948 -343.42948 -0.032836322 0.072348278 -0.5616412 0.39078396 -343.42948 0 1903200 -343.42948 -343.42948 -0.082093955 -0.040552637 0.02341572 -0.22914495 -343.42948 0 1903300 -343.42948 -343.42948 0.037462515 0.060349526 0.038300511 0.013737506 -343.42948 0 1903400 -343.42948 -343.42948 -0.012147245 -0.014967293 -0.0079614825 -0.01351296 -343.42948 0 1903500 -343.42948 -343.42948 1.1190363e-06 3.1518831e-05 3.0978931e-05 -5.9140653e-05 -343.42948 0 1903600 -343.42948 -343.42948 2.1403914e-08 3.1880679e-07 -1.0391197e-07 -1.5068308e-07 -343.42948 0 1903615 -343.42948 -343.42948 2.561048e-08 1.8507897e-08 -3.9213291e-08 9.7536833e-08 -343.42948 0 Loop time of 18.1774 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 = -343.426657367 -343.429484536 -343.429484536 Force two-norm initial, final = 0.955444 1.34153e-10 Force max component initial, final = 0.891519 1.20019e-10 Final line search alpha, max atom move = 1 1.20019e-10 Iterations, force evaluations = 852 1704 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.346 | 16.346 | 16.346 | 0.0 | 89.92 Neigh | 0.62315 | 0.62315 | 0.62315 | 0.0 | 3.43 Comm | 0.42371 | 0.42371 | 0.42371 | 0.0 | 2.33 Output | 0.0003469 | 0.0003469 | 0.0003469 | 0.0 | 0.00 Modify | 0.0017872 | 0.0017872 | 0.0017872 | 0.0 | 0.01 Other | | 0.7826 | | | 4.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5872 ave 5872 max 5872 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35764 ave 35764 max 35764 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35764 Ave neighs/atom = 308.31 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 : 1903615 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1903615 -343.54286 -343.54286 -204.09918 235.90124 35.885736 -884.08451 -343.54286 0 1903700 -343.54711 -343.54711 -39.301151 -29.523043 -56.738711 -31.6417 -343.54711 0 1903800 -343.5472 -343.5472 -0.85530185 3.4444904 1.49922 -7.509616 -343.5472 0 1903900 -343.54721 -343.54721 -1.7649668 -2.459333 -2.6284968 -0.20707053 -343.54721 0 1904000 -343.54721 -343.54721 -1.1458851 0.32149005 -0.90941812 -2.8497271 -343.54721 0 1904100 -343.54721 -343.54721 -0.73866959 -0.76218615 -0.43765733 -1.0161653 -343.54721 0 1904200 -343.54721 -343.54721 0.046796554 0.035133272 0.0013324181 0.10392397 -343.54721 0 1904300 -343.54721 -343.54721 0.080408522 0.1171773 0.09434913 0.02969914 -343.54721 0 1904400 -343.54721 -343.54721 -0.0067724153 0.068391921 -0.013768257 -0.07494091 -343.54721 0 1904500 -343.54721 -343.54721 -0.0017885347 0.001123462 -0.0024306652 -0.004058401 -343.54721 0 1904600 -343.54721 -343.54721 -6.8954669e-05 -4.0206742e-05 -0.00011685618 -4.9801085e-05 -343.54721 0 1904700 -343.54721 -343.54721 1.230764e-06 1.7358045e-06 1.7743861e-06 1.8210135e-07 -343.54721 0 1904761 -343.54721 -343.54721 2.9546904e-09 5.607047e-09 -2.5848245e-09 5.8418488e-09 -343.54721 0 Loop time of 24.9911 on 1 procs for 1146 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.542862407 -343.547210078 -343.547210078 Force two-norm initial, final = 1.16414 1.46776e-11 Force max component initial, final = 1.08756 7.1868e-12 Final line search alpha, max atom move = 1 7.1868e-12 Iterations, force evaluations = 1146 2292 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.87 | 21.87 | 21.87 | 0.0 | 87.51 Neigh | 1.3606 | 1.3606 | 1.3606 | 0.0 | 5.44 Comm | 0.54732 | 0.54732 | 0.54732 | 0.0 | 2.19 Output | 0.00044227 | 0.00044227 | 0.00044227 | 0.0 | 0.00 Modify | 0.038997 | 0.038997 | 0.038997 | 0.0 | 0.16 Other | | 1.174 | | | 4.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5881 ave 5881 max 5881 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35771 ave 35771 max 35771 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35771 Ave neighs/atom = 308.371 Neighbor list builds = 210 Dangerous builds = 137 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1904761 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1904761 -343.68111 -343.68111 -228.36743 279.67116 59.554451 -1024.3279 -343.68111 0 1904800 -343.6867 -343.6867 -22.004699 -0.64900688 -38.667389 -26.697702 -343.6867 0 1904900 -343.68712 -343.68712 2.7934687 3.0530957 -0.023549937 5.3508602 -343.68712 0 1905000 -343.68712 -343.68712 -1.9931251 -0.85372749 -4.6125505 -0.51309723 -343.68712 0 1905100 -343.68712 -343.68712 0.90277602 0.76966092 0.57394782 1.3647193 -343.68712 0 1905200 -343.68712 -343.68712 0.0044041176 0.024140097 0.040213413 -0.051141158 -343.68712 0 1905300 -343.68712 -343.68712 0.010530489 -0.032630063 0.091397197 -0.027175666 -343.68712 0 1905400 -343.68712 -343.68712 -0.016235169 -0.018201559 -0.0079831207 -0.022520826 -343.68712 0 1905500 -343.68712 -343.68712 -0.016427542 -0.013018532 -0.004362093 -0.031902001 -343.68712 0 1905526 -343.68712 -343.68712 -3.2770216e-05 -6.9157873e-05 -4.1159093e-05 1.2006318e-05 -343.68712 0 Loop time of 16.3608 on 1 procs for 765 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.681106154 -343.687124917 -343.687124917 Force two-norm initial, final = 1.35235 1.5346e-06 Force max component initial, final = 1.25971 3.4268e-07 Final line search alpha, max atom move = 1 3.4268e-07 Iterations, force evaluations = 765 1530 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.583 | 14.583 | 14.583 | 0.0 | 89.13 Neigh | 0.57997 | 0.57997 | 0.57997 | 0.0 | 3.54 Comm | 0.31015 | 0.31015 | 0.31015 | 0.0 | 1.90 Output | 0.0003159 | 0.0003159 | 0.0003159 | 0.0 | 0.00 Modify | 0.017858 | 0.017858 | 0.017858 | 0.0 | 0.11 Other | | 0.8699 | | | 5.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5881 ave 5881 max 5881 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35763 ave 35763 max 35763 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35763 Ave neighs/atom = 308.302 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 : 1905526 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1905526 -343.83912 -343.83912 -256.04802 298.50665 79.644788 -1146.2955 -343.83912 0 1905600 -343.84663 -343.84663 -34.323712 -12.586933 -40.653591 -49.730613 -343.84663 0 1905700 -343.84684 -343.84684 0.62657749 2.6072234 4.5558566 -5.2833475 -343.84684 0 1905800 -343.84685 -343.84685 -0.13415036 -1.8483076 -0.94047324 2.3863298 -343.84685 0 1905900 -343.84685 -343.84685 -0.57532967 -0.55385488 -0.94197816 -0.23015595 -343.84685 0 1906000 -343.84685 -343.84685 -0.13518687 -0.080003033 -0.27589734 -0.049660236 -343.84685 0 1906100 -343.84685 -343.84685 -0.11907767 -0.050693629 -0.085375199 -0.22116418 -343.84685 0 1906200 -343.84685 -343.84685 -0.12351412 -0.22785757 -0.041420414 -0.10126438 -343.84685 0 1906300 -343.84685 -343.84685 0.0019034256 0.00774138 0.004077025 -0.0061081282 -343.84685 0 1906400 -343.84685 -343.84685 0.00049345896 0.00068191374 0.00042602899 0.00037243416 -343.84685 0 1906444 -343.84685 -343.84685 7.97348e-06 6.3497094e-05 -8.823177e-05 4.8655115e-05 -343.84685 0 Loop time of 20.3262 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 = -343.839120701 -343.846853761 -343.846853761 Force two-norm initial, final = 1.51025 1.58266e-07 Force max component initial, final = 1.40924 1.0844e-07 Final line search alpha, max atom move = 1 1.0844e-07 Iterations, force evaluations = 918 1836 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.813 | 17.813 | 17.813 | 0.0 | 87.64 Neigh | 1.315 | 1.315 | 1.315 | 0.0 | 6.47 Comm | 0.3041 | 0.3041 | 0.3041 | 0.0 | 1.50 Output | 0.0003581 | 0.0003581 | 0.0003581 | 0.0 | 0.00 Modify | 0.0019257 | 0.0019257 | 0.0019257 | 0.0 | 0.01 Other | | 0.8917 | | | 4.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5873 ave 5873 max 5873 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35770 ave 35770 max 35770 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35770 Ave neighs/atom = 308.362 Neighbor list builds = 188 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 : 1906444 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1906444 -344.01327 -344.01327 -284.71367 278.50479 104.81183 -1237.4576 -344.01327 0 1906500 -344.02209 -344.02209 -33.713331 -78.631266 -72.356236 49.847509 -344.02209 0 1906600 -344.02249 -344.02249 -24.861561 -15.540258 -39.085736 -19.958689 -344.02249 0 1906700 -344.02254 -344.02254 -5.1093257 -4.1634895 -11.732091 0.56760322 -344.02254 0 1906800 -344.02254 -344.02254 0.37634787 0.37934578 0.22075441 0.52894344 -344.02254 0 1906900 -344.02254 -344.02254 0.21807551 -1.1809585 2.2161476 -0.38096262 -344.02254 0 1907000 -344.02254 -344.02254 -0.79196727 -0.1581617 -1.7463247 -0.47141537 -344.02254 0 1907100 -344.02254 -344.02254 -0.0098116613 0.073247926 -0.059002238 -0.043680673 -344.02254 0 1907200 -344.02254 -344.02254 -0.059883323 -0.09036235 -0.1294807 0.040193084 -344.02254 0 1907300 -344.02254 -344.02254 -0.020104568 -0.0051978596 0.044778852 -0.099894697 -344.02254 0 1907400 -344.02254 -344.02254 0.044627542 0.075753568 0.038851127 0.019277929 -344.02254 0 1907500 -344.02254 -344.02254 0.0004005208 0.0014912367 -0.0013416574 0.0010519831 -344.02254 0 1907519 -344.02254 -344.02254 -0.025221143 -0.068008701 -0.032129824 0.024475097 -344.02254 0 Loop time of 24.3005 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 = -344.013266742 -344.022540415 -344.022540415 Force two-norm initial, final = 1.62036 9.82482e-05 Force max component initial, final = 1.52077 8.35289e-05 Final line search alpha, max atom move = 1 8.35289e-05 Iterations, force evaluations = 1075 2150 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.792 | 20.792 | 20.792 | 0.0 | 85.56 Neigh | 2.104 | 2.104 | 2.104 | 0.0 | 8.66 Comm | 0.33526 | 0.33526 | 0.33526 | 0.0 | 1.38 Output | 0.00041652 | 0.00041652 | 0.00041652 | 0.0 | 0.00 Modify | 0.0022795 | 0.0022795 | 0.0022795 | 0.0 | 0.01 Other | | 1.067 | | | 4.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5881 ave 5881 max 5881 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35778 ave 35778 max 35778 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35778 Ave neighs/atom = 308.431 Neighbor list builds = 308 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 : 1907519 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1907519 -344.19846 -344.19846 -299.80376 257.28904 136.86304 -1293.5633 -344.19846 0 1907600 -344.20857 -344.20857 -5.275209 -1.2463537 -5.3722022 -9.207071 -344.20857 0 1907700 -344.20872 -344.20872 0.14877723 1.8564129 1.5924717 -3.0025529 -344.20872 0 1907800 -344.20873 -344.20873 1.6002962 3.4342307 -2.1282472 3.4949051 -344.20873 0 1907900 -344.20873 -344.20873 0.080167675 -0.19712145 0.089409546 0.34821493 -344.20873 0 1908000 -344.20873 -344.20873 -0.021267728 -0.14706389 -0.045601804 0.12886252 -344.20873 0 1908100 -344.20873 -344.20873 -0.025249467 -0.20553117 -0.10788337 0.23766614 -344.20873 0 1908200 -344.20873 -344.20873 -0.019819868 -0.093188381 -0.085541081 0.11926986 -344.20873 0 1908300 -344.20873 -344.20873 -0.026902647 -0.036471052 -0.072526242 0.028289355 -344.20873 0 1908400 -344.20873 -344.20873 -0.00063458073 -0.00056812611 -0.00044277624 -0.00089283982 -344.20873 0 1908500 -344.20873 -344.20873 -1.2106305e-06 -1.3111445e-06 -8.4557075e-07 -1.4751764e-06 -344.20873 0 1908600 -344.20873 -344.20873 4.8504842e-09 9.5484453e-09 3.7487729e-08 -3.2484722e-08 -344.20873 0 1908689 -344.20873 -344.20873 1.4030843e-09 -1.4113478e-09 9.0397732e-09 -3.4191726e-09 -344.20873 0 Loop time of 24.6932 on 1 procs for 1170 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -344.198464366 -344.208726275 -344.208726275 Force two-norm initial, final = 1.6886 1.2165e-11 Force max component initial, final = 1.58909 1.11011e-11 Final line search alpha, max atom move = 1 1.11011e-11 Iterations, force evaluations = 1170 2340 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.144 | 22.144 | 22.144 | 0.0 | 89.67 Neigh | 0.81584 | 0.81584 | 0.81584 | 0.0 | 3.30 Comm | 0.50767 | 0.50767 | 0.50767 | 0.0 | 2.06 Output | 0.00043893 | 0.00043893 | 0.00043893 | 0.0 | 0.00 Modify | 0.043302 | 0.043302 | 0.043302 | 0.0 | 0.18 Other | | 1.182 | | | 4.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5881 ave 5881 max 5881 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35802 ave 35802 max 35802 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35802 Ave neighs/atom = 308.638 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 : 1908689 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1908689 -344.38757 -344.38757 -301.0802 211.87679 177.84142 -1292.9588 -344.38757 0 1908700 -344.39592 -344.39592 70.325799 20.33032 -38.948248 229.59532 -344.39592 0 1908800 -344.39797 -344.39797 -40.895036 -116.69686 -26.217747 20.229496 -344.39797 0 1908900 -344.39806 -344.39806 -4.1073475 -10.808129 -4.8437146 3.3298006 -344.39806 0 1909000 -344.39806 -344.39806 -4.2821823 -3.4763838 -5.3586735 -4.0114895 -344.39806 0 1909100 -344.39806 -344.39806 -1.3131103 -0.54572445 -1.3871801 -2.0064265 -344.39806 0 1909200 -344.39806 -344.39806 -0.034697594 -0.016227366 -0.091800222 0.0039348053 -344.39806 0 1909300 -344.39806 -344.39806 0.0088113697 0.087365243 0.023540799 -0.084471933 -344.39806 0 1909400 -344.39806 -344.39806 -0.056364605 0.11910593 0.03650358 -0.32470333 -344.39806 0 1909500 -344.39806 -344.39806 -1.6191358e-06 2.7568871e-05 6.8976519e-05 -0.0001014028 -344.39806 0 1909506 -344.39806 -344.39806 -1.3088726e-05 -2.0344286e-05 -4.5992095e-06 -1.4322683e-05 -344.39806 0 Loop time of 18.514 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 = -344.387567541 -344.398064301 -344.398064301 Force two-norm initial, final = 1.68458 1.30969e-07 Force max component initial, final = 1.58773 3.08955e-08 Final line search alpha, max atom move = 1 3.08955e-08 Iterations, force evaluations = 817 1634 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.694 | 15.694 | 15.694 | 0.0 | 84.77 Neigh | 1.6145 | 1.6145 | 1.6145 | 0.0 | 8.72 Comm | 0.44427 | 0.44427 | 0.44427 | 0.0 | 2.40 Output | 0.00034499 | 0.00034499 | 0.00034499 | 0.0 | 0.00 Modify | 0.0017087 | 0.0017087 | 0.0017087 | 0.0 | 0.01 Other | | 0.7588 | | | 4.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5881 ave 5881 max 5881 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35850 ave 35850 max 35850 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35850 Ave neighs/atom = 309.052 Neighbor list builds = 238 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 : 1909506 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1909506 -344.57155 -344.57155 -294.92159 125.17493 222.72557 -1232.6653 -344.57155 0 1909600 -344.58123 -344.58123 15.54646 2.4786817 24.040811 20.119887 -344.58123 0 1909700 -344.58134 -344.58134 -7.0274345 -4.8211359 -5.7949882 -10.466179 -344.58134 0 1909800 -344.58134 -344.58134 0.31355272 0.11581351 -0.082089466 0.90693411 -344.58134 0 1909900 -344.58134 -344.58134 -0.010586453 0.5594734 0.20167041 -0.79290317 -344.58134 0 1910000 -344.58134 -344.58134 0.19977454 -0.13745887 0.47294913 0.26383336 -344.58134 0 1910100 -344.58134 -344.58134 0.088624638 0.03525224 0.12899384 0.10162783 -344.58134 0 1910200 -344.58134 -344.58134 0.049825317 0.071122646 0.00071990327 0.077633402 -344.58134 0 1910300 -344.58134 -344.58134 0.0011334205 -0.014867488 0.0077477214 0.010520028 -344.58134 0 1910400 -344.58134 -344.58134 -0.0003589338 -0.00047555386 -0.0003063616 -0.00029488593 -344.58134 0 1910500 -344.58134 -344.58134 -4.9676588e-07 4.7008315e-07 -8.4607885e-07 -1.1143019e-06 -344.58134 0 1910565 -344.58134 -344.58134 -1.7666379e-08 -4.6726182e-07 2.5448447e-07 1.5977822e-07 -344.58134 0 Loop time of 22.8715 on 1 procs for 1059 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -344.571553483 -344.581344031 -344.581344031 Force two-norm initial, final = 1.60471 8.93802e-10 Force max component initial, final = 1.51312 5.73278e-10 Final line search alpha, max atom move = 1 5.73278e-10 Iterations, force evaluations = 1059 2118 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.015 | 20.015 | 20.015 | 0.0 | 87.51 Neigh | 0.95073 | 0.95073 | 0.95073 | 0.0 | 4.16 Comm | 0.53256 | 0.53256 | 0.53256 | 0.0 | 2.33 Output | 0.00039196 | 0.00039196 | 0.00039196 | 0.0 | 0.00 Modify | 0.022609 | 0.022609 | 0.022609 | 0.0 | 0.10 Other | | 1.35 | | | 5.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5871 ave 5871 max 5871 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35890 ave 35890 max 35890 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35890 Ave neighs/atom = 309.397 Neighbor list builds = 138 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 : 1910565 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1910565 -344.73971 -344.73971 -268.54198 22.646141 274.86001 -1103.1321 -344.73971 0 1910600 -344.74708 -344.74708 21.743603 82.472007 37.689489 -54.930687 -344.74708 0 1910700 -344.74776 -344.74776 -6.2988609 -4.8569842 -11.584635 -2.4549632 -344.74776 0 1910800 -344.74776 -344.74776 1.3864449 3.0476547 0.39221841 0.71946155 -344.74776 0 1910900 -344.74777 -344.74777 0.10638059 0.14061091 0.46660159 -0.28807075 -344.74777 0 1911000 -344.74777 -344.74777 -0.42677089 -0.46953465 -0.31448153 -0.49629649 -344.74777 0 1911100 -344.74777 -344.74777 -0.05302962 -0.052826361 0.037864569 -0.14412707 -344.74777 0 1911200 -344.74777 -344.74777 -0.055640081 -0.048640791 0.0067160387 -0.12499549 -344.74777 0 1911300 -344.74777 -344.74777 -0.093871049 -0.11556108 -0.07037044 -0.095681627 -344.74777 0 1911400 -344.74777 -344.74777 0.0006790397 0.00099701967 0.0018312413 -0.0007911419 -344.74777 0 1911486 -344.74777 -344.74777 -8.9501439e-05 -0.00011229184 -8.3864673e-05 -7.2347808e-05 -344.74777 0 Loop time of 19.6879 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 = -344.739706129 -344.747766154 -344.747766154 Force two-norm initial, final = 1.44942 2.09088e-07 Force max component initial, final = 1.35365 1.37737e-07 Final line search alpha, max atom move = 1 1.37737e-07 Iterations, force evaluations = 921 1842 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.528 | 17.528 | 17.528 | 0.0 | 89.03 Neigh | 0.74144 | 0.74144 | 0.74144 | 0.0 | 3.77 Comm | 0.37097 | 0.37097 | 0.37097 | 0.0 | 1.88 Output | 0.00032401 | 0.00032401 | 0.00032401 | 0.0 | 0.00 Modify | 0.0019875 | 0.0019875 | 0.0019875 | 0.0 | 0.01 Other | | 1.045 | | | 5.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5878 ave 5878 max 5878 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35946 ave 35946 max 35946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35946 Ave neighs/atom = 309.879 Neighbor list builds = 110 Dangerous builds = 68 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1911486 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1911486 -344.88074 -344.88074 -219.51204 -86.097563 333.33823 -905.77677 -344.88074 0 1911500 -344.88488 -344.88488 -21.563057 -130.80843 4.5636877 61.555575 -344.88488 0 1911600 -344.88632 -344.88632 3.7780729 7.9407559 5.650884 -2.2574212 -344.88632 0 1911700 -344.88635 -344.88635 -0.20608994 -1.0408644 -0.8548236 1.2774182 -344.88635 0 1911800 -344.88635 -344.88635 -0.45833149 -2.3315202 -1.1716945 2.1282202 -344.88635 0 1911900 -344.88635 -344.88635 0.067870477 0.065254659 0.016441863 0.12191491 -344.88635 0 1912000 -344.88635 -344.88635 0.003999566 0.0090722912 0.029438389 -0.026511983 -344.88635 0 1912100 -344.88635 -344.88635 -0.00077702968 -0.00023449638 5.6566999e-05 -0.0021531597 -344.88635 0 1912135 -344.88635 -344.88635 0.00045482135 0.00028173884 8.2233151e-06 0.0010745019 -344.88635 0 Loop time of 14.4826 on 1 procs for 649 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -344.88073887 -344.886347906 -344.886347906 Force two-norm initial, final = 1.23299 1.37935e-06 Force max component initial, final = 1.11114 1.31838e-06 Final line search alpha, max atom move = 1 1.31838e-06 Iterations, force evaluations = 649 1298 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.219 | 12.219 | 12.219 | 0.0 | 84.37 Neigh | 1.0715 | 1.0715 | 1.0715 | 0.0 | 7.40 Comm | 0.36245 | 0.36245 | 0.36245 | 0.0 | 2.50 Output | 0.00025582 | 0.00025582 | 0.00025582 | 0.0 | 0.00 Modify | 0.0014057 | 0.0014057 | 0.0014057 | 0.0 | 0.01 Other | | 0.8279 | | | 5.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5886 ave 5886 max 5886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 36010 ave 36010 max 36010 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 36010 Ave neighs/atom = 310.431 Neighbor list builds = 160 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 : 1912135 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1912135 -344.98507 -344.98507 -161.30644 -211.42189 389.56478 -662.06222 -344.98507 0 1912200 -344.98813 -344.98813 16.201945 16.497138 22.858025 9.2506705 -344.98813 0 1912300 -344.98819 -344.98819 -6.8337794 -4.7107972 -7.5139474 -8.2765938 -344.98819 0 1912400 -344.98819 -344.98819 -0.73998917 0.47529819 -2.323729 -0.37153675 -344.98819 0 1912500 -344.98819 -344.98819 0.28937853 0.22146056 -0.23676148 0.88343651 -344.98819 0 1912600 -344.98819 -344.98819 0.35083589 0.5132895 0.2174398 0.32177835 -344.98819 0 1912700 -344.98819 -344.98819 0.027355607 0.01931298 -0.0064116888 0.06916553 -344.98819 0 1912800 -344.98819 -344.98819 0.17222478 0.38268789 0.21111769 -0.077131252 -344.98819 0 1912900 -344.98819 -344.98819 0.026966526 0.039722554 0.031114108 0.010062917 -344.98819 0 1913000 -344.98819 -344.98819 0.00041407424 -0.0010119119 -0.00021891293 0.0024730475 -344.98819 0 1913100 -344.98819 -344.98819 -7.7426051e-06 -4.876258e-06 -1.5638501e-05 -2.713056e-06 -344.98819 0 1913200 -344.98819 -344.98819 -1.5027e-07 -1.1435828e-07 -1.166054e-07 -2.1984633e-07 -344.98819 0 1913300 -344.98819 -344.98819 9.6707585e-11 -5.958412e-09 7.8299283e-09 -1.5813935e-09 -344.98819 0 1913400 -344.98819 -344.98819 -3.7989991e-09 -3.9221798e-09 -5.4339662e-09 -2.0408514e-09 -344.98819 0 1913407 -344.98819 -344.98819 -1.9697601e-09 -1.3659241e-09 -4.0457669e-09 -4.9758937e-10 -344.98819 0 Loop time of 26.9775 on 1 procs for 1272 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -344.985071755 -344.988193855 -344.988193855 Force two-norm initial, final = 1.00694 7.119e-12 Force max component initial, final = 0.811975 4.95972e-12 Final line search alpha, max atom move = 1 4.95972e-12 Iterations, force evaluations = 1272 2544 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.293 | 24.293 | 24.293 | 0.0 | 90.05 Neigh | 0.81581 | 0.81581 | 0.81581 | 0.0 | 3.02 Comm | 0.69128 | 0.69128 | 0.69128 | 0.0 | 2.56 Output | 0.00048208 | 0.00048208 | 0.00048208 | 0.0 | 0.00 Modify | 0.0026679 | 0.0026679 | 0.0026679 | 0.0 | 0.01 Other | | 1.174 | | | 4.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5886 ave 5886 max 5886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 36054 ave 36054 max 36054 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 36054 Ave neighs/atom = 310.81 Neighbor list builds = 110 Dangerous builds = 68 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1913407 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1913407 -345.04747 -345.04747 -95.814667 -330.06624 436.09981 -393.47757 -345.04747 0 1913500 -345.04869 -345.04869 6.9199669 -19.59726 15.959003 24.398158 -345.04869 0 1913600 -345.04872 -345.04872 -1.5102969 1.3946635 0.98809569 -6.91365 -345.04872 0 1913700 -345.04872 -345.04872 1.90761 2.5336984 0.15291129 3.0362203 -345.04872 0 1913800 -345.04872 -345.04872 0.089114767 0.071863812 0.20257156 -0.0070910738 -345.04872 0 1913900 -345.04872 -345.04872 0.0071568835 0.015491497 -0.017977123 0.023956276 -345.04872 0 1914000 -345.04872 -345.04872 0.0040290265 0.0063029976 0.0025019772 0.0032821047 -345.04872 0 1914031 -345.04872 -345.04872 -0.00036833823 -0.0010910686 -0.0003299937 0.00031604759 -345.04872 0 Loop time of 13.5892 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 = -345.047474412 -345.048717757 -345.048717757 Force two-norm initial, final = 0.839318 1.55918e-06 Force max component initial, final = 0.534758 1.33807e-06 Final line search alpha, max atom move = 1 1.33807e-06 Iterations, force evaluations = 624 1248 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.93 | 11.93 | 11.93 | 0.0 | 87.79 Neigh | 0.72623 | 0.72623 | 0.72623 | 0.0 | 5.34 Comm | 0.32945 | 0.32945 | 0.32945 | 0.0 | 2.42 Output | 0.00024772 | 0.00024772 | 0.00024772 | 0.0 | 0.00 Modify | 0.0012753 | 0.0012753 | 0.0012753 | 0.0 | 0.01 Other | | 0.6025 | | | 4.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5886 ave 5886 max 5886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 36054 ave 36054 max 36054 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 36054 Ave neighs/atom = 310.81 Neighbor list builds = 122 Dangerous builds = 72 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1914031 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1914031 -345.06886 -345.06886 -47.231188 -443.69967 464.23813 -162.23203 -345.06886 0 1914100 -345.06922 -345.06922 0.39236314 10.582956 -1.4454572 -7.9604091 -345.06922 0 1914200 -345.06923 -345.06923 -2.6663899 -3.4967777 -5.2454528 0.74306091 -345.06923 0 1914300 -345.06923 -345.06923 -0.71893561 -0.79489041 -0.57230972 -0.7896067 -345.06923 0 1914400 -345.06923 -345.06923 0.12215691 0.30722502 0.175289 -0.1160433 -345.06923 0 1914500 -345.06923 -345.06923 0.00012708456 0.00022795462 0.00035217394 -0.00019887488 -345.06923 0 1914542 -345.06923 -345.06923 5.0075798e-05 0.00010047487 3.7781123e-05 1.1971401e-05 -345.06923 0 Loop time of 10.9164 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 = -345.068864588 -345.069227506 -345.069227506 Force two-norm initial, final = 0.814096 3.414e-07 Force max component initial, final = 0.569208 1.23227e-07 Final line search alpha, max atom move = 1 1.23227e-07 Iterations, force evaluations = 511 1022 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.8419 | 9.8419 | 9.8419 | 0.0 | 90.16 Neigh | 0.3859 | 0.3859 | 0.3859 | 0.0 | 3.54 Comm | 0.23125 | 0.23125 | 0.23125 | 0.0 | 2.12 Output | 0.00018001 | 0.00018001 | 0.00018001 | 0.0 | 0.00 Modify | 0.0010579 | 0.0010579 | 0.0010579 | 0.0 | 0.01 Other | | 0.4561 | | | 4.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5886 ave 5886 max 5886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 36054 ave 36054 max 36054 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 36054 Ave neighs/atom = 310.81 Neighbor list builds = 48 Dangerous builds = 26 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1914542 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1914542 -345.07406 -345.07406 -3.3277496 6.379479 -5.3041674 -11.058561 -345.07406 0 1914600 -345.07406 -345.07406 2.2864345 2.8404648 1.7062035 2.3126353 -345.07406 0 1914700 -345.07406 -345.07406 0.013363429 0.01138181 0.011942379 0.016766097 -345.07406 0 1914800 -345.07406 -345.07406 -0.0010428424 -0.00084723098 -0.00080837768 -0.0014729185 -345.07406 0 1914900 -345.07406 -345.07406 -1.4491427e-07 -1.828788e-05 6.7230992e-05 -4.9377855e-05 -345.07406 0 1914966 -345.07406 -345.07406 -4.3683295e-07 2.3938477e-07 -9.4455299e-07 -6.0533064e-07 -345.07406 0 Loop time of 8.64858 on 1 procs for 424 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -345.074058169 -345.074063357 -345.074063357 Force two-norm initial, final = 0.0206663 1.41207e-09 Force max component initial, final = 0.0135584 1.15808e-09 Final line search alpha, max atom move = 1 1.15808e-09 Iterations, force evaluations = 424 848 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.903 | 7.903 | 7.903 | 0.0 | 91.38 Neigh | 0.045404 | 0.045404 | 0.045404 | 0.0 | 0.52 Comm | 0.16042 | 0.16042 | 0.16042 | 0.0 | 1.85 Output | 0.00014281 | 0.00014281 | 0.00014281 | 0.0 | 0.00 Modify | 0.00094175 | 0.00094175 | 0.00094175 | 0.0 | 0.01 Other | | 0.5387 | | | 6.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5886 ave 5886 max 5886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 36054 ave 36054 max 36054 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 36054 Ave neighs/atom = 310.81 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1914966 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1914966 -345.06148 -345.06148 7.6208801 -508.0924 485.7677 45.187346 -345.06148 0 1915000 -345.06176 -345.06176 0.21863742 -0.81523192 -0.19013285 1.661277 -345.06176 0 1915100 -345.06177 -345.06177 -1.2755492 -1.832545 -2.0761778 0.082075147 -345.06177 0 1915200 -345.06177 -345.06177 -0.31296534 -0.47783096 -0.27466185 -0.18640322 -345.06177 0 1915300 -345.06177 -345.06177 -0.89749136 -1.3946959 -0.64565907 -0.65211909 -345.06177 0 1915400 -345.06177 -345.06177 -0.020368608 -0.0038573549 0.0014176444 -0.058666112 -345.06177 0 1915500 -345.06177 -345.06177 -0.006353576 0.0088578131 0.015533295 -0.043451836 -345.06177 0 1915600 -345.06177 -345.06177 -0.0060385625 -0.025308031 -0.029594841 0.036787184 -345.06177 0 1915644 -345.06177 -345.06177 -0.04245576 -0.031200134 -0.036627102 -0.059540044 -345.06177 0 Loop time of 14.0631 on 1 procs for 678 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -345.061475283 -345.061766335 -345.061766335 Force two-norm initial, final = 0.864436 0.000115214 Force max component initial, final = 0.622948 7.29981e-05 Final line search alpha, max atom move = 1 7.29981e-05 Iterations, force evaluations = 678 1356 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.019 | 13.019 | 13.019 | 0.0 | 92.57 Neigh | 0.10212 | 0.10212 | 0.10212 | 0.0 | 0.73 Comm | 0.31608 | 0.31608 | 0.31608 | 0.0 | 2.25 Output | 0.00025702 | 0.00025702 | 0.00025702 | 0.0 | 0.00 Modify | 0.042216 | 0.042216 | 0.042216 | 0.0 | 0.30 Other | | 0.5839 | | | 4.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5886 ave 5886 max 5886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 36054 ave 36054 max 36054 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 36054 Ave neighs/atom = 310.81 Neighbor list builds = 18 Dangerous builds = 11 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1915644 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1915644 -345.02376 -345.02376 89.315907 -510.73135 483.86918 294.80989 -345.02376 0 1915700 -345.02445 -345.02445 12.254965 -6.8525197 22.032974 21.584441 -345.02445 0 1915800 -345.02447 -345.02447 0.037016788 -0.30363817 -0.025647202 0.44033573 -345.02447 0 1915900 -345.02447 -345.02447 -0.63912885 -0.56704849 -0.87907619 -0.47126186 -345.02447 0 1916000 -345.02447 -345.02447 -0.0038554974 -0.021569817 0.066644807 -0.056641483 -345.02447 0 1916100 -345.02447 -345.02447 0.0016891197 -0.015582027 0.016741346 0.00390804 -345.02447 0 1916200 -345.02447 -345.02447 -0.00095904516 -0.0013921847 -0.0011583558 -0.00032659498 -345.02447 0 1916300 -345.02447 -345.02447 0.00041314562 0.00056300869 0.00071146457 -3.5036401e-05 -345.02447 0 1916400 -345.02447 -345.02447 -8.8576561e-07 0.00013306886 -0.00012298786 -1.2738302e-05 -345.02447 0 1916500 -345.02447 -345.02447 1.4063598e-08 5.008119e-09 -7.5019205e-08 1.1220188e-07 -345.02447 0 1916518 -345.02447 -345.02447 -6.0042455e-09 9.2015625e-11 7.7875218e-09 -2.5892274e-08 -345.02447 0 Loop time of 18.4512 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 = -345.023761521 -345.02446795 -345.02446795 Force two-norm initial, final = 0.940184 3.40476e-11 Force max component initial, final = 0.626188 3.17439e-11 Final line search alpha, max atom move = 1 3.17439e-11 Iterations, force evaluations = 874 1748 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.616 | 16.616 | 16.616 | 0.0 | 90.05 Neigh | 0.48584 | 0.48584 | 0.48584 | 0.0 | 2.63 Comm | 0.56841 | 0.56841 | 0.56841 | 0.0 | 3.08 Output | 0.00032187 | 0.00032187 | 0.00032187 | 0.0 | 0.00 Modify | 0.0019031 | 0.0019031 | 0.0019031 | 0.0 | 0.01 Other | | 0.7789 | | | 4.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5887 ave 5887 max 5887 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 36054 ave 36054 max 36054 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 36054 Ave neighs/atom = 310.81 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 : 1916518 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1916518 -344.97093 -344.97093 91.849752 -505.09459 426.62072 354.02312 -344.97093 0 1916600 -344.97193 -344.97193 11.862881 5.9572084 24.321865 5.3095684 -344.97193 0 1916700 -344.97194 -344.97194 5.589495 7.7637513 4.0122252 4.9925086 -344.97194 0 1916800 -344.97194 -344.97194 -0.9054294 -1.8943019 -1.1880572 0.36607093 -344.97194 0 1916900 -344.97194 -344.97194 0.084149872 0.062432469 -0.031092003 0.22110915 -344.97194 0 1917000 -344.97194 -344.97194 0.014057819 0.02272844 0.0082100356 0.011234982 -344.97194 0 1917100 -344.97194 -344.97194 -0.00028002832 -0.00050689345 -0.00034330644 1.0114925e-05 -344.97194 0 1917200 -344.97194 -344.97194 0.00023849873 0.00058821145 0.00025661843 -0.00012933371 -344.97194 0 1917218 -344.97194 -344.97194 -3.4471737e-05 -3.1062331e-05 -7.2195752e-05 -1.5712755e-07 -344.97194 0 Loop time of 14.9174 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 = -344.970933722 -344.971938537 -344.971938537 Force two-norm initial, final = 0.928794 1.042e-07 Force max component initial, final = 0.619332 8.85075e-08 Final line search alpha, max atom move = 1 8.85075e-08 Iterations, force evaluations = 700 1400 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.332 | 13.332 | 13.332 | 0.0 | 89.37 Neigh | 0.49816 | 0.49816 | 0.49816 | 0.0 | 3.34 Comm | 0.24361 | 0.24361 | 0.24361 | 0.0 | 1.63 Output | 0.00028062 | 0.00028062 | 0.00028062 | 0.0 | 0.00 Modify | 0.0015395 | 0.0015395 | 0.0015395 | 0.0 | 0.01 Other | | 0.842 | | | 5.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5887 ave 5887 max 5887 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 36022 ave 36022 max 36022 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 36022 Ave neighs/atom = 310.534 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 : 1917218 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1917218 -344.91286 -344.91286 97.625778 -457.53418 363.11488 387.29663 -344.91286 0 1917300 -344.91396 -344.91396 -15.970964 -25.489758 -17.847664 -4.5754698 -344.91396 0 1917400 -344.91398 -344.91398 0.55303288 -0.58556447 2.3159397 -0.071276567 -344.91398 0 1917500 -344.91398 -344.91398 0.27037439 0.47753576 -0.75930224 1.0928896 -344.91398 0 1917600 -344.91398 -344.91398 -0.017378436 -0.0049642392 -0.016013816 -0.031157253 -344.91398 0 1917700 -344.91398 -344.91398 -0.17740967 -0.25650101 -0.24747812 -0.028249869 -344.91398 0 1917800 -344.91398 -344.91398 -0.12222192 -0.21941313 -0.20746684 0.060214197 -344.91398 0 1917900 -344.91398 -344.91398 -0.03745579 0.054841556 -0.021865485 -0.14534344 -344.91398 0 1917981 -344.91398 -344.91398 -0.00077981573 -0.0011422703 -0.00041697362 -0.00078020325 -344.91398 0 Loop time of 16.3964 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 = -344.912863767 -344.913981859 -344.913981859 Force two-norm initial, final = 0.871203 2.84918e-06 Force max component initial, final = 0.561065 1.40136e-06 Final line search alpha, max atom move = 1 1.40136e-06 Iterations, force evaluations = 763 1526 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.541 | 14.541 | 14.541 | 0.0 | 88.69 Neigh | 0.59044 | 0.59044 | 0.59044 | 0.0 | 3.60 Comm | 0.32388 | 0.32388 | 0.32388 | 0.0 | 1.98 Output | 0.00027943 | 0.00027943 | 0.00027943 | 0.0 | 0.00 Modify | 0.0016034 | 0.0016034 | 0.0016034 | 0.0 | 0.01 Other | | 0.939 | | | 5.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5888 ave 5888 max 5888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 36006 ave 36006 max 36006 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 36006 Ave neighs/atom = 310.397 Neighbor list builds = 91 Dangerous builds = 54 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1917981 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1917981 -344.85819 -344.85819 88.688662 -395.19388 294.96062 366.29924 -344.85819 0 1918000 -344.85901 -344.85901 83.488522 91.370208 116.54977 42.545588 -344.85901 0 1918100 -344.85914 -344.85914 0.97132165 1.6626178 1.3881034 -0.1367563 -344.85914 0 1918200 -344.85915 -344.85915 0.026660311 0.48383772 0.37263559 -0.77649238 -344.85915 0 1918300 -344.85915 -344.85915 -0.34154413 -0.67244376 -0.61865765 0.26646904 -344.85915 0 1918400 -344.85915 -344.85915 0.15657922 0.22720302 -0.01118182 0.25371646 -344.85915 0 1918500 -344.85915 -344.85915 -0.12917835 -0.29289017 0.028056254 -0.12270113 -344.85915 0 1918600 -344.85915 -344.85915 0.1070108 0.033246338 0.14070142 0.14708464 -344.85915 0 1918700 -344.85915 -344.85915 -0.20602943 -0.28629704 0.024279356 -0.35607061 -344.85915 0 1918800 -344.85915 -344.85915 0.047922875 0.025749292 0.054488439 0.063530895 -344.85915 0 1918827 -344.85915 -344.85915 -4.0873806e-05 -0.00010821219 -0.00029837306 0.00028396384 -344.85915 0 Loop time of 18.2045 on 1 procs for 846 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -344.858190913 -344.85914656 -344.85914656 Force two-norm initial, final = 0.765203 1.35613e-06 Force max component initial, final = 0.484635 3.6587e-07 Final line search alpha, max atom move = 1 3.6587e-07 Iterations, force evaluations = 846 1692 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.265 | 16.265 | 16.265 | 0.0 | 89.35 Neigh | 0.57096 | 0.57096 | 0.57096 | 0.0 | 3.14 Comm | 0.39736 | 0.39736 | 0.39736 | 0.0 | 2.18 Output | 0.020762 | 0.020762 | 0.020762 | 0.0 | 0.11 Modify | 0.022234 | 0.022234 | 0.022234 | 0.0 | 0.12 Other | | 0.9277 | | | 5.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5889 ave 5889 max 5889 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35926 ave 35926 max 35926 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35926 Ave neighs/atom = 309.707 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 : 1918827 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1918827 -344.81347 -344.81347 72.202624 -305.68614 220.27397 302.02004 -344.81347 0 1918900 -344.8141 -344.8141 -1.4048254 -0.77146805 -0.63823623 -2.8047718 -344.8141 0 1919000 -344.81411 -344.81411 3.3649452 2.6417867 2.578007 4.8750417 -344.81411 0 1919100 -344.81411 -344.81411 1.0703232 1.5215077 1.6903829 -0.00092104383 -344.81411 0 1919200 -344.81411 -344.81411 0.60225868 1.3005045 1.2045662 -0.69829468 -344.81411 0 1919300 -344.81411 -344.81411 0.069718225 0.60352155 0.20762989 -0.60199677 -344.81411 0 1919400 -344.81411 -344.81411 -0.019167524 -0.10670327 -0.049078581 0.098279284 -344.81411 0 1919500 -344.81411 -344.81411 -0.013343565 0.029192767 0.0051508244 -0.074374285 -344.81411 0 1919600 -344.81411 -344.81411 0.0011483129 0.0010911341 0.00086360323 0.0014902014 -344.81411 0 1919700 -344.81411 -344.81411 1.1629802e-08 -1.0349979e-08 5.6714888e-08 -1.1475503e-08 -344.81411 0 1919770 -344.81411 -344.81411 2.643539e-08 7.3076297e-10 2.212458e-08 5.6450829e-08 -344.81411 0 Loop time of 20.0067 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 = -344.813474789 -344.814111342 -344.814111342 Force two-norm initial, final = 0.602445 7.46749e-11 Force max component initial, final = 0.374903 6.92284e-11 Final line search alpha, max atom move = 1 6.92284e-11 Iterations, force evaluations = 943 1886 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.153 | 18.153 | 18.153 | 0.0 | 90.74 Neigh | 0.42806 | 0.42806 | 0.42806 | 0.0 | 2.14 Comm | 0.39375 | 0.39375 | 0.39375 | 0.0 | 1.97 Output | 0.00034308 | 0.00034308 | 0.00034308 | 0.0 | 0.00 Modify | 0.022353 | 0.022353 | 0.022353 | 0.0 | 0.11 Other | | 1.009 | | | 5.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5889 ave 5889 max 5889 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35910 ave 35910 max 35910 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35910 Ave neighs/atom = 309.569 Neighbor list builds = 66 Dangerous builds = 42 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1919770 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1919770 -344.78298 -344.78298 52.539308 -192.84336 142.91905 207.54223 -344.78298 0 1919800 -344.78326 -344.78326 1.185612 18.641267 8.8032534 -23.887685 -344.78326 0 1919900 -344.78328 -344.78328 0.12499331 1.3863036 -2.1367297 1.125406 -344.78328 0 1920000 -344.78328 -344.78328 0.31234266 0.41880652 -0.15690508 0.67512655 -344.78328 0 1920100 -344.78328 -344.78328 -0.036142003 0.099510521 0.0085695139 -0.21650604 -344.78328 0 1920200 -344.78328 -344.78328 -0.00043999706 -0.0019776448 0.0013603432 -0.00070268964 -344.78328 0 1920300 -344.78328 -344.78328 -3.4261013e-05 0.00098694469 -0.0011346898 4.4962104e-05 -344.78328 0 1920400 -344.78328 -344.78328 -1.0843681e-06 1.9700006e-05 -1.953787e-06 -2.0999323e-05 -344.78328 0 1920500 -344.78328 -344.78328 6.9807833e-08 -8.0347508e-08 -2.0149836e-07 4.9126936e-07 -344.78328 0 1920504 -344.78328 -344.78328 1.1696117e-07 2.3845126e-08 1.862237e-07 1.4081468e-07 -344.78328 0 Loop time of 15.5376 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 = -344.782980021 -344.783279849 -344.783279849 Force two-norm initial, final = 0.396589 2.99939e-10 Force max component initial, final = 0.254555 2.28402e-10 Final line search alpha, max atom move = 1 2.28402e-10 Iterations, force evaluations = 734 1468 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.885 | 13.885 | 13.885 | 0.0 | 89.36 Neigh | 0.42412 | 0.42412 | 0.42412 | 0.0 | 2.73 Comm | 0.437 | 0.437 | 0.437 | 0.0 | 2.81 Output | 0.00037122 | 0.00037122 | 0.00037122 | 0.0 | 0.00 Modify | 0.021977 | 0.021977 | 0.021977 | 0.0 | 0.14 Other | | 0.7692 | | | 4.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5889 ave 5889 max 5889 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35878 ave 35878 max 35878 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35878 Ave neighs/atom = 309.293 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 : 1920504 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1920504 -344.76935 -344.76935 23.89187 -83.933699 62.306111 93.303197 -344.76935 0 1920600 -344.76941 -344.76941 -0.54599445 -2.3430887 0.33341854 0.3716868 -344.76941 0 1920700 -344.76941 -344.76941 -0.28386402 -2.0579522 0.39310398 0.81325621 -344.76941 0 1920800 -344.76941 -344.76941 -0.15210392 -0.45856558 -0.10133389 0.10358772 -344.76941 0 1920900 -344.76941 -344.76941 0.26311148 -0.089575902 0.72842259 0.15048774 -344.76941 0 1921000 -344.76941 -344.76941 0.0040448183 0.0054202442 0.014530641 -0.0078164301 -344.76941 0 1921076 -344.76941 -344.76941 -0.003992232 -0.016311092 -0.0078624966 0.012196893 -344.76941 0 Loop time of 12.0204 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 = -344.76934814 -344.769414542 -344.769414542 Force two-norm initial, final = 0.17559 2.99216e-05 Force max component initial, final = 0.114444 2.00084e-05 Final line search alpha, max atom move = 1 2.00084e-05 Iterations, force evaluations = 572 1144 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.837 | 10.837 | 10.837 | 0.0 | 90.16 Neigh | 0.17284 | 0.17284 | 0.17284 | 0.0 | 1.44 Comm | 0.27376 | 0.27376 | 0.27376 | 0.0 | 2.28 Output | 0.00019836 | 0.00019836 | 0.00019836 | 0.0 | 0.00 Modify | 0.0011704 | 0.0011704 | 0.0011704 | 0.0 | 0.01 Other | | 0.7352 | | | 6.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5889 ave 5889 max 5889 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35846 ave 35846 max 35846 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35846 Ave neighs/atom = 309.017 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 : 1921076 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1921076 -344.77373 -344.77373 -19.615206 18.514234 -22.814567 -54.545286 -344.77373 0 1921100 -344.77375 -344.77375 1.3117286 1.1676257 -3.8563164 6.6238765 -344.77375 0 1921200 -344.77375 -344.77375 -0.49959136 -1.9605428 -0.53021733 0.99198605 -344.77375 0 1921300 -344.77375 -344.77375 0.14727165 0.17630972 0.47247059 -0.20696536 -344.77375 0 1921400 -344.77375 -344.77375 -0.001298814 -0.054933349 0.0082457514 0.042791156 -344.77375 0 1921406 -344.77375 -344.77375 -0.024130476 -0.036213988 -0.017326625 -0.018850814 -344.77375 0 Loop time of 7.0291 on 1 procs for 330 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -344.773731154 -344.773754474 -344.773754474 Force two-norm initial, final = 0.0780448 5.64109e-05 Force max component initial, final = 0.0669061 4.44192e-05 Final line search alpha, max atom move = 1 4.44192e-05 Iterations, force evaluations = 330 660 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.3429 | 6.3429 | 6.3429 | 0.0 | 90.24 Neigh | 0.16011 | 0.16011 | 0.16011 | 0.0 | 2.28 Comm | 0.063 | 0.063 | 0.063 | 0.0 | 0.90 Output | 0.00014973 | 0.00014973 | 0.00014973 | 0.0 | 0.00 Modify | 0.021092 | 0.021092 | 0.021092 | 0.0 | 0.30 Other | | 0.4418 | | | 6.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5889 ave 5889 max 5889 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35850 ave 35850 max 35850 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35850 Ave neighs/atom = 309.052 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 : 1921406 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1921406 -344.79597 -344.79597 -28.520224 142.13765 -87.283478 -140.41484 -344.79597 0 1921500 -344.79612 -344.79612 2.8219348 1.7924664 3.4891549 3.184183 -344.79612 0 1921600 -344.79612 -344.79612 -0.01740666 0.15642551 -0.48189963 0.27325414 -344.79612 0 1921700 -344.79612 -344.79612 -0.092895868 -0.10053371 -0.091406985 -0.086746911 -344.79612 0 1921800 -344.79612 -344.79612 -5.9967827e-05 -8.6667479e-05 1.5140157e-05 -0.00010837616 -344.79612 0 1921900 -344.79612 -344.79612 -8.4135152e-08 -1.1460998e-07 -5.6334007e-08 -8.1461469e-08 -344.79612 0 1922000 -344.79612 -344.79612 2.087311e-08 1.3897939e-08 3.0827946e-08 1.7893447e-08 -344.79612 0 1922050 -344.79612 -344.79612 6.5205413e-08 6.6928139e-08 8.4681482e-08 4.4006618e-08 -344.79612 0 Loop time of 13.5504 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 = -344.795974196 -344.796121101 -344.796121101 Force two-norm initial, final = 0.272754 1.47518e-10 Force max component initial, final = 0.174345 1.03871e-10 Final line search alpha, max atom move = 1 1.03871e-10 Iterations, force evaluations = 644 1288 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.261 | 12.261 | 12.261 | 0.0 | 90.49 Neigh | 0.17913 | 0.17913 | 0.17913 | 0.0 | 1.32 Comm | 0.33551 | 0.33551 | 0.33551 | 0.0 | 2.48 Output | 0.00024462 | 0.00024462 | 0.00024462 | 0.0 | 0.00 Modify | 0.0013659 | 0.0013659 | 0.0013659 | 0.0 | 0.01 Other | | 0.7729 | | | 5.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5889 ave 5889 max 5889 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35862 ave 35862 max 35862 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35862 Ave neighs/atom = 309.155 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 : 1922050 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1922050 -344.83424 -344.83424 -72.535194 233.60035 -175.60342 -275.60251 -344.83424 0 1922100 -344.83469 -344.83469 0.90566223 21.129459 -19.844782 1.4323101 -344.83469 0 1922200 -344.83471 -344.83471 1.5734307 0.55519682 2.2808107 1.8842846 -344.83471 0 1922300 -344.83471 -344.83471 0.060755529 0.033555344 0.56450942 -0.41579818 -344.83471 0 1922400 -344.83471 -344.83471 -0.0025254041 -0.014678044 0.0028970046 0.0042048266 -344.83471 0 1922500 -344.83471 -344.83471 4.1003713e-05 0.00028145525 -7.9932913e-06 -0.00015045082 -344.83471 0 1922600 -344.83471 -344.83471 0.00013640806 4.8354101e-05 0.00019775584 0.00016311423 -344.83471 0 1922700 -344.83471 -344.83471 3.3630252e-06 -4.914964e-06 1.7166465e-05 -2.1624257e-06 -344.83471 0 1922800 -344.83471 -344.83471 1.4593668e-08 1.3989016e-08 2.6703909e-08 3.0880807e-09 -344.83471 0 1922851 -344.83471 -344.83471 3.6909513e-09 5.7303147e-09 3.1749568e-09 2.1675825e-09 -344.83471 0 Loop time of 16.994 on 1 procs for 801 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -344.834235691 -344.834713951 -344.834713951 Force two-norm initial, final = 0.501259 1.74863e-11 Force max component initial, final = 0.338041 7.02696e-12 Final line search alpha, max atom move = 1 7.02696e-12 Iterations, force evaluations = 801 1602 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.457 | 15.457 | 15.457 | 0.0 | 90.96 Neigh | 0.4374 | 0.4374 | 0.4374 | 0.0 | 2.57 Comm | 0.26582 | 0.26582 | 0.26582 | 0.0 | 1.56 Output | 0.00033545 | 0.00033545 | 0.00033545 | 0.0 | 0.00 Modify | 0.0016987 | 0.0016987 | 0.0016987 | 0.0 | 0.01 Other | | 0.8313 | | | 4.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5880 ave 5880 max 5880 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35862 ave 35862 max 35862 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35862 Ave neighs/atom = 309.155 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 : 1922851 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1922851 -344.88523 -344.88523 -67.733604 358.95844 -237.84884 -324.31042 -344.88523 0 1922900 -344.88597 -344.88597 0.26841587 7.4278198 37.004206 -43.626778 -344.88597 0 1923000 -344.886 -344.886 -1.2260673 1.5153153 -2.7119123 -2.4816048 -344.886 0 1923100 -344.886 -344.886 0.28754761 0.28678663 -0.011698246 0.58755443 -344.886 0 1923200 -344.886 -344.886 -0.38312819 -0.63035622 0.032883764 -0.55191211 -344.886 0 1923280 -344.886 -344.886 -0.078560942 -0.019970888 -0.11331819 -0.10239375 -344.886 0 Loop time of 9.36028 on 1 procs for 429 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -344.885225108 -344.885996791 -344.885996791 Force two-norm initial, final = 0.671783 0.000201395 Force max component initial, final = 0.440247 0.00013899 Final line search alpha, max atom move = 1 0.00013899 Iterations, force evaluations = 429 858 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.1513 | 8.1513 | 8.1513 | 0.0 | 87.08 Neigh | 0.59823 | 0.59823 | 0.59823 | 0.0 | 6.39 Comm | 0.19044 | 0.19044 | 0.19044 | 0.0 | 2.03 Output | 0.00016904 | 0.00016904 | 0.00016904 | 0.0 | 0.00 Modify | 0.00089693 | 0.00089693 | 0.00089693 | 0.0 | 0.01 Other | | 0.4192 | | | 4.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5879 ave 5879 max 5879 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35855 ave 35855 max 35855 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35855 Ave neighs/atom = 309.095 Neighbor list builds = 66 Dangerous builds = 35 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1923280 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1923280 -344.94343 -344.94343 -87.85894 425.97817 -319.94812 -369.60688 -344.94343 0 1923300 -344.94435 -344.94435 14.517389 27.912992 20.633318 -4.9941415 -344.94435 0 1923400 -344.94448 -344.94448 1.9372743 -0.25116542 4.0531116 2.0098767 -344.94448 0 1923500 -344.94449 -344.94449 -2.052607 -1.2526272 -3.1606546 -1.7445391 -344.94449 0 1923600 -344.94449 -344.94449 1.7497502 2.8623774 1.1034092 1.283464 -344.94449 0 1923700 -344.94449 -344.94449 0.13399609 0.12847958 0.049819439 0.22368925 -344.94449 0 1923800 -344.94449 -344.94449 0.040479414 0.075671545 0.030586163 0.015180534 -344.94449 0 1923900 -344.94449 -344.94449 -0.025452828 -0.039833364 -0.029109783 -0.0074153368 -344.94449 0 1924000 -344.94449 -344.94449 0.00040168559 -0.00066183757 0.001412566 0.00045432833 -344.94449 0 1924097 -344.94449 -344.94449 2.4143989e-06 4.3871713e-05 -2.9245288e-05 -7.3832286e-06 -344.94449 0 Loop time of 17.3591 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 = -344.943430088 -344.944485628 -344.944485628 Force two-norm initial, final = 0.806677 6.55718e-08 Force max component initial, final = 0.522407 5.37807e-08 Final line search alpha, max atom move = 1 5.37807e-08 Iterations, force evaluations = 817 1634 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.612 | 15.612 | 15.612 | 0.0 | 89.94 Neigh | 0.53252 | 0.53252 | 0.53252 | 0.0 | 3.07 Comm | 0.42382 | 0.42382 | 0.42382 | 0.0 | 2.44 Output | 0.00030613 | 0.00030613 | 0.00030613 | 0.0 | 0.00 Modify | 0.001718 | 0.001718 | 0.001718 | 0.0 | 0.01 Other | | 0.7885 | | | 4.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5878 ave 5878 max 5878 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35862 ave 35862 max 35862 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35862 Ave neighs/atom = 309.155 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 : 1924097 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1924097 -345.00146 -345.00146 -86.551164 484.85702 -379.68784 -364.82268 -345.00146 0 1924100 -345.00172 -345.00172 -3.2177614 -34.272417 176.08852 -151.46938 -345.00172 0 1924200 -345.00252 -345.00252 1.7306523 1.4410213 2.0337255 1.7172102 -345.00252 0 1924300 -345.00252 -345.00252 -2.311641 -5.3061187 -3.4629301 1.8341257 -345.00252 0 1924400 -345.00252 -345.00252 0.68766727 0.94249853 0.53153987 0.5889634 -345.00252 0 1924500 -345.00252 -345.00252 0.0055530886 0.021688503 -0.0055513427 0.00052210566 -345.00252 0 1924600 -345.00252 -345.00252 0.00057296045 0.00082733793 0.0013764022 -0.00048485876 -345.00252 0 1924637 -345.00252 -345.00252 -0.00017175316 0.00028021693 -0.0003106011 -0.00048487532 -345.00252 0 Loop time of 11.5293 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 = -345.001455151 -345.002523798 -345.002523798 Force two-norm initial, final = 0.888035 1.58419e-06 Force max component initial, final = 0.594595 5.94675e-07 Final line search alpha, max atom move = 1 5.94675e-07 Iterations, force evaluations = 540 1080 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.202 | 10.202 | 10.202 | 0.0 | 88.49 Neigh | 0.43219 | 0.43219 | 0.43219 | 0.0 | 3.75 Comm | 0.30736 | 0.30736 | 0.30736 | 0.0 | 2.67 Output | 0.00022626 | 0.00022626 | 0.00022626 | 0.0 | 0.00 Modify | 0.021538 | 0.021538 | 0.021538 | 0.0 | 0.19 Other | | 0.5656 | | | 4.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5878 ave 5878 max 5878 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35878 ave 35878 max 35878 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35878 Ave neighs/atom = 309.293 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 : 1924637 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1924637 -345.04981 -345.04981 -78.431884 501.39633 -428.4403 -308.25168 -345.04981 0 1924700 -345.05063 -345.05063 1.6666572 2.1710258 -0.30756115 3.1365071 -345.05063 0 1924800 -345.05064 -345.05064 -0.052125475 -0.18536938 0.26329013 -0.23429717 -345.05064 0 1924900 -345.05064 -345.05064 0.012454799 0.045596698 0.13903824 -0.14727054 -345.05064 0 1925000 -345.05064 -345.05064 0.019586495 0.4371788 -0.27821349 -0.10020583 -345.05064 0 1925100 -345.05064 -345.05064 2.8582176e-05 -0.00015428071 0.00015586355 8.4163694e-05 -345.05064 0 1925200 -345.05064 -345.05064 -2.9051214e-06 -8.2239884e-06 -4.1546796e-06 3.6633038e-06 -345.05064 0 1925233 -345.05064 -345.05064 -2.8336789e-08 -6.6107472e-09 -1.5453186e-07 7.6132237e-08 -345.05064 0 Loop time of 12.561 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 = -345.04980668 -345.050643805 -345.050643805 Force two-norm initial, final = 0.89979 7.47233e-10 Force max component initial, final = 0.614827 1.89533e-10 Final line search alpha, max atom move = 1 1.89533e-10 Iterations, force evaluations = 596 1192 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.361 | 11.361 | 11.361 | 0.0 | 90.45 Neigh | 0.37015 | 0.37015 | 0.37015 | 0.0 | 2.95 Comm | 0.24366 | 0.24366 | 0.24366 | 0.0 | 1.94 Output | 0.00022268 | 0.00022268 | 0.00022268 | 0.0 | 0.00 Modify | 0.0012307 | 0.0012307 | 0.0012307 | 0.0 | 0.01 Other | | 0.5845 | | | 4.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5878 ave 5878 max 5878 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35878 ave 35878 max 35878 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35878 Ave neighs/atom = 309.293 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 : 1925233 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1925233 -345.07788 -345.07788 -49.124052 500.96551 -469.84422 -178.49345 -345.07788 0 1925300 -345.07832 -345.07832 -6.5377297 -4.2438517 -6.9593149 -8.4100225 -345.07832 0 1925400 -345.07833 -345.07833 -0.7803157 -0.31367798 -3.4479798 1.4207106 -345.07833 0 1925500 -345.07833 -345.07833 0.21930997 0.3830212 0.12269946 0.15220926 -345.07833 0 1925600 -345.07833 -345.07833 0.0024455276 0.01587441 0.026446269 -0.034984096 -345.07833 0 1925700 -345.07833 -345.07833 -0.0074559442 0.042698851 0.0089769473 -0.074043631 -345.07833 0 1925800 -345.07833 -345.07833 -0.0027519676 -0.016499311 -0.0096779426 0.017921351 -345.07833 0 1925805 -345.07833 -345.07833 -0.0039837876 -0.0051096332 -0.0036252051 -0.0032165245 -345.07833 0 Loop time of 11.9991 on 1 procs for 572 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -345.077882321 -345.078327207 -345.078327207 Force two-norm initial, final = 0.872719 1.2728e-05 Force max component initial, final = 0.614251 6.26242e-06 Final line search alpha, max atom move = 1 6.26242e-06 Iterations, force evaluations = 572 1144 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.875 | 10.875 | 10.875 | 0.0 | 90.63 Neigh | 0.24004 | 0.24004 | 0.24004 | 0.0 | 2.00 Comm | 0.15568 | 0.15568 | 0.15568 | 0.0 | 1.30 Output | 0.00022817 | 0.00022817 | 0.00022817 | 0.0 | 0.00 Modify | 0.0012653 | 0.0012653 | 0.0012653 | 0.0 | 0.01 Other | | 0.7266 | | | 6.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5878 ave 5878 max 5878 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35878 ave 35878 max 35878 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35878 Ave neighs/atom = 309.293 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 : 1925805 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1925805 -345.07538 -345.07538 4.6620345 478.10939 -483.67545 19.552163 -345.07538 0 1925900 -345.07562 -345.07562 -0.27250821 -1.7823815 3.0314248 -2.0665679 -345.07562 0 1926000 -345.07562 -345.07562 -1.5288413 -2.2868317 -0.6793434 -1.6203488 -345.07562 0 1926100 -345.07562 -345.07562 0.06528843 0.093895526 0.034082264 0.067887501 -345.07562 0 1926200 -345.07562 -345.07562 -0.008659802 -0.020776645 -0.0039576779 -0.0012450832 -345.07562 0 1926300 -345.07562 -345.07562 0.00012335763 0.00016556044 0.00013389716 7.06153e-05 -345.07562 0 1926400 -345.07562 -345.07562 3.1630034e-07 2.8365409e-06 6.1667322e-08 -1.9493072e-06 -345.07562 0 1926470 -345.07562 -345.07562 -2.4339689e-08 -4.837587e-09 -8.8598141e-09 -5.9321665e-08 -345.07562 0 Loop time of 13.8178 on 1 procs for 665 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -345.075377458 -345.075619704 -345.075619704 Force two-norm initial, final = 0.83458 7.98445e-11 Force max component initial, final = 0.593022 7.27325e-11 Final line search alpha, max atom move = 1 7.27325e-11 Iterations, force evaluations = 665 1330 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.661 | 12.661 | 12.661 | 0.0 | 91.63 Neigh | 0.1611 | 0.1611 | 0.1611 | 0.0 | 1.17 Comm | 0.22991 | 0.22991 | 0.22991 | 0.0 | 1.66 Output | 0.00024843 | 0.00024843 | 0.00024843 | 0.0 | 0.00 Modify | 0.0014458 | 0.0014458 | 0.0014458 | 0.0 | 0.01 Other | | 0.764 | | | 5.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5869 ave 5869 max 5869 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35878 ave 35878 max 35878 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35878 Ave neighs/atom = 309.293 Neighbor list builds = 20 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1926470 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1926470 -345.03393 -345.03393 67.796337 396.70252 -466.11307 272.79956 -345.03393 0 1926500 -345.03459 -345.03459 -21.147438 -21.911953 -12.425287 -29.105075 -345.03459 0 1926600 -345.03462 -345.03462 -10.344151 -9.5214169 -8.4842508 -13.026785 -345.03462 0 1926700 -345.03463 -345.03463 -1.1746193 -1.3524455 -2.7095141 0.53810174 -345.03463 0 1926800 -345.03463 -345.03463 -1.7651604 -0.732693 -1.2253088 -3.3374795 -345.03463 0 1926900 -345.03463 -345.03463 -0.014416474 0.039857067 0.0070177143 -0.090124202 -345.03463 0 1927000 -345.03463 -345.03463 0.015063016 0.00015903776 -0.028199828 0.073229837 -345.03463 0 1927100 -345.03463 -345.03463 -0.011582194 -0.0069983889 -0.0091812574 -0.018566937 -345.03463 0 1927200 -345.03463 -345.03463 -2.2386841e-06 -0.00032540383 0.00029115795 2.7529832e-05 -345.03463 0 1927300 -345.03463 -345.03463 -4.5056137e-08 1.6080666e-07 -7.3054274e-08 -2.229208e-07 -345.03463 0 1927377 -345.03463 -345.03463 1.5847796e-09 -4.4535651e-09 5.5473867e-09 3.6605172e-09 -345.03463 0 Loop time of 19.2692 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 = -345.033931766 -345.034627897 -345.034627897 Force two-norm initial, final = 0.828195 1.38755e-11 Force max component initial, final = 0.571492 6.80429e-12 Final line search alpha, max atom move = 1 6.80429e-12 Iterations, force evaluations = 907 1814 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.365 | 17.365 | 17.365 | 0.0 | 90.12 Neigh | 0.57709 | 0.57709 | 0.57709 | 0.0 | 2.99 Comm | 0.2862 | 0.2862 | 0.2862 | 0.0 | 1.49 Output | 0.00035548 | 0.00035548 | 0.00035548 | 0.0 | 0.00 Modify | 0.001919 | 0.001919 | 0.001919 | 0.0 | 0.01 Other | | 1.039 | | | 5.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5878 ave 5878 max 5878 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35878 ave 35878 max 35878 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35878 Ave neighs/atom = 309.293 Neighbor list builds = 80 Dangerous builds = 49 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1927377 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1927377 -344.9496 -344.9496 138.5414 292.5249 -436.25392 559.35322 -344.9496 0 1927400 -344.95156 -344.95156 1.0323209 3.1922015 6.0533984 -6.1486372 -344.95156 0 1927500 -344.95178 -344.95178 1.2567659 0.8095559 1.0312207 1.9295212 -344.95178 0 1927600 -344.95178 -344.95178 -3.4885228 -4.188361 -3.5047354 -2.7724721 -344.95178 0 1927700 -344.95178 -344.95178 0.36080522 0.90704579 0.45385221 -0.27848233 -344.95178 0 1927800 -344.95178 -344.95178 -0.21233885 -0.30914937 -0.099601384 -0.2282658 -344.95178 0 1927900 -344.95178 -344.95178 -0.018113988 0.13524856 0.025478058 -0.21506859 -344.95178 0 1928000 -344.95178 -344.95178 0.024239805 0.099460826 -0.002627559 -0.024113853 -344.95178 0 1928100 -344.95178 -344.95178 -0.0091966228 -0.010117412 -0.0094284551 -0.008044001 -344.95178 0 1928200 -344.95178 -344.95178 -2.0187549e-07 1.3291434e-06 2.3026796e-06 -4.2374494e-06 -344.95178 0 1928249 -344.95178 -344.95178 -4.0028683e-07 -3.5851755e-07 -3.7981263e-07 -4.6253032e-07 -344.95178 0 Loop time of 18.5129 on 1 procs for 872 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -344.949604949 -344.951784357 -344.951784357 Force two-norm initial, final = 0.963336 9.0998e-10 Force max component initial, final = 0.685856 5.67061e-10 Final line search alpha, max atom move = 1 5.67061e-10 Iterations, force evaluations = 872 1744 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.747 | 16.747 | 16.747 | 0.0 | 90.46 Neigh | 0.46214 | 0.46214 | 0.46214 | 0.0 | 2.50 Comm | 0.30838 | 0.30838 | 0.30838 | 0.0 | 1.67 Output | 0.00040269 | 0.00040269 | 0.00040269 | 0.0 | 0.00 Modify | 0.0020645 | 0.0020645 | 0.0020645 | 0.0 | 0.01 Other | | 0.9925 | | | 5.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5879 ave 5879 max 5879 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35878 ave 35878 max 35878 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35878 Ave neighs/atom = 309.293 Neighbor list builds = 72 Dangerous builds = 41 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1928249 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1928249 -344.82465 -344.82465 199.12064 149.27345 -390.34565 838.43412 -344.82465 0 1928300 -344.82903 -344.82903 -22.238668 -32.388251 -5.1457092 -29.182043 -344.82903 0 1928400 -344.82919 -344.82919 0.45805408 -0.4751118 0.22991939 1.6193547 -344.82919 0 1928500 -344.82919 -344.82919 0.25902771 0.31185939 0.27452273 0.19070101 -344.82919 0 1928600 -344.82919 -344.82919 0.14713403 0.16701038 0.11330278 0.16108893 -344.82919 0 1928700 -344.82919 -344.82919 -0.006000848 0.0098737535 -0.03551413 0.0076378326 -344.82919 0 1928800 -344.82919 -344.82919 -0.0017859321 -0.0055125144 0.0039223321 -0.003767614 -344.82919 0 1928900 -344.82919 -344.82919 -0.00020097058 0.00048134062 -0.0012010133 0.00011676096 -344.82919 0 1929000 -344.82919 -344.82919 3.4964686e-07 4.2768993e-06 6.0954719e-07 -3.8375059e-06 -344.82919 0 1929046 -344.82919 -344.82919 -2.0637799e-07 -1.8375066e-07 -1.6543635e-07 -2.6994695e-07 -344.82919 0 Loop time of 16.9393 on 1 procs for 797 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -344.824647953 -344.829194501 -344.829194501 Force two-norm initial, final = 1.18953 4.64308e-10 Force max component initial, final = 1.02819 3.30979e-10 Final line search alpha, max atom move = 1 3.30979e-10 Iterations, force evaluations = 797 1594 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.208 | 15.208 | 15.208 | 0.0 | 89.78 Neigh | 0.54073 | 0.54073 | 0.54073 | 0.0 | 3.19 Comm | 0.36 | 0.36 | 0.36 | 0.0 | 2.13 Output | 0.00034142 | 0.00034142 | 0.00034142 | 0.0 | 0.00 Modify | 0.0018661 | 0.0018661 | 0.0018661 | 0.0 | 0.01 Other | | 0.8281 | | | 4.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5880 ave 5880 max 5880 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35874 ave 35874 max 35874 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35874 Ave neighs/atom = 309.259 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 : 1929046 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1929046 -344.66666 -344.66666 258.22867 17.244227 -333.85667 1091.2985 -344.66666 0 1929100 -344.67379 -344.67379 -65.810325 -102.34036 -40.407155 -54.683461 -344.67379 0 1929200 -344.67406 -344.67406 -8.0208077 -10.052382 -4.3882077 -9.6218338 -344.67406 0 1929300 -344.67407 -344.67407 -0.6283931 -2.4936519 -3.6958527 4.3043253 -344.67407 0 1929400 -344.67407 -344.67407 2.41998 5.1486733 3.2478108 -1.136544 -344.67407 0 1929500 -344.67407 -344.67407 0.39835651 -0.088675829 -1.4787098 2.7624552 -344.67407 0 1929600 -344.67407 -344.67407 0.10717108 0.1127179 0.12185145 0.086943883 -344.67407 0 1929700 -344.67407 -344.67407 0.17450958 0.09327781 0.16038177 0.26986917 -344.67407 0 1929800 -344.67407 -344.67407 -0.00079514971 -0.0026564347 -0.00094502253 0.0012160081 -344.67407 0 1929900 -344.67407 -344.67407 -0.00019017334 -0.00022153084 -0.0002901561 -5.8833068e-05 -344.67407 0 1930000 -344.67407 -344.67407 -4.3931281e-06 -2.6083715e-06 -5.0099447e-06 -5.5610682e-06 -344.67407 0 1930100 -344.67407 -344.67407 -3.403639e-07 -5.0569111e-07 2.678526e-07 -7.8325318e-07 -344.67407 0 1930200 -344.67407 -344.67407 4.8342039e-09 7.5449489e-09 5.533418e-09 1.4242447e-09 -344.67407 0 1930226 -344.67407 -344.67407 9.2107676e-09 7.5162649e-09 4.2683214e-09 1.5847717e-08 -344.67407 0 Loop time of 25.5263 on 1 procs for 1180 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -344.666664638 -344.674072507 -344.674072507 Force two-norm initial, final = 1.45509 2.26272e-11 Force max component initial, final = 1.33855 1.94339e-11 Final line search alpha, max atom move = 1 1.94339e-11 Iterations, force evaluations = 1180 2360 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.416 | 22.416 | 22.416 | 0.0 | 87.82 Neigh | 1.3025 | 1.3025 | 1.3025 | 0.0 | 5.10 Comm | 0.51886 | 0.51886 | 0.51886 | 0.0 | 2.03 Output | 0.00048494 | 0.00048494 | 0.00048494 | 0.0 | 0.00 Modify | 0.022908 | 0.022908 | 0.022908 | 0.0 | 0.09 Other | | 1.266 | | | 4.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5881 ave 5881 max 5881 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35850 ave 35850 max 35850 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35850 Ave neighs/atom = 309.052 Neighbor list builds = 174 Dangerous builds = 107 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1930226 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1930226 -344.48714 -344.48714 308.87596 -87.652787 -273.81573 1288.0964 -344.48714 0 1930300 -344.49668 -344.49668 -1.7870727 -5.3072491 7.1444983 -7.1984672 -344.49668 0 1930400 -344.49686 -344.49686 3.5223777 1.3589925 4.1652596 5.0428808 -344.49686 0 1930500 -344.49687 -344.49687 -0.39761931 -0.46952667 -0.2502375 -0.47309375 -344.49687 0 1930600 -344.49687 -344.49687 0.012935172 0.35063558 -0.58190358 0.27007352 -344.49687 0 1930700 -344.49687 -344.49687 -0.0086296972 -0.0028332843 -0.016693069 -0.0063627385 -344.49687 0 1930800 -344.49687 -344.49687 -0.0005789789 -0.0024515074 0.00032182435 0.00039274638 -344.49687 0 1930873 -344.49687 -344.49687 0.00039123159 0.0018541153 -0.0010130299 0.00033260934 -344.49687 0 Loop time of 14.0104 on 1 procs for 647 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -344.487138589 -344.496872485 -344.496872485 Force two-norm initial, final = 1.68363 2.65775e-06 Force max component initial, final = 1.58037 2.27588e-06 Final line search alpha, max atom move = 1 2.27588e-06 Iterations, force evaluations = 647 1294 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.324 | 12.324 | 12.324 | 0.0 | 87.96 Neigh | 0.75999 | 0.75999 | 0.75999 | 0.0 | 5.42 Comm | 0.26459 | 0.26459 | 0.26459 | 0.0 | 1.89 Output | 0.00021386 | 0.00021386 | 0.00021386 | 0.0 | 0.00 Modify | 0.0013666 | 0.0013666 | 0.0013666 | 0.0 | 0.01 Other | | 0.6601 | | | 4.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5890 ave 5890 max 5890 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35870 ave 35870 max 35870 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35870 Ave neighs/atom = 309.224 Neighbor list builds = 108 Dangerous builds = 65 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1930873 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1930873 -344.29725 -344.29725 332.98287 -187.80679 -234.32492 1421.0803 -344.29725 0 1930900 -344.30727 -344.30727 94.911674 92.03268 38.710226 153.99212 -344.30727 0 1931000 -344.30839 -344.30839 11.585934 -11.586215 14.910839 31.433178 -344.30839 0 1931100 -344.30847 -344.30847 2.4910024 0.61125572 2.9030083 3.9587431 -344.30847 0 1931200 -344.30847 -344.30847 -0.62053666 -3.1507384 -0.75909339 2.0482218 -344.30847 0 1931300 -344.30847 -344.30847 0.039644692 0.13108174 0.18917199 -0.20131966 -344.30847 0 1931400 -344.30847 -344.30847 0.0097460143 0.06604638 0.042136775 -0.078945112 -344.30847 0 1931500 -344.30847 -344.30847 0.02735471 0.0041075652 0.011912385 0.066044179 -344.30847 0 1931600 -344.30847 -344.30847 0.0097029709 -0.039844313 -0.22535447 0.29430769 -344.30847 0 1931700 -344.30847 -344.30847 -0.0035221248 -0.0023725808 -0.0038620345 -0.0043317593 -344.30847 0 1931800 -344.30847 -344.30847 -0.00024375627 0.00084777303 0.0013356673 -0.0029147091 -344.30847 0 1931900 -344.30847 -344.30847 0.00076654381 0.0004971666 0.00073549057 0.0010669742 -344.30847 0 1932000 -344.30847 -344.30847 -8.1251778e-07 -6.8316417e-07 -4.8861133e-07 -1.2657779e-06 -344.30847 0 1932053 -344.30847 -344.30847 9.2172501e-10 1.1762374e-09 1.8986454e-09 -3.0970781e-10 -344.30847 0 Loop time of 25.1691 on 1 procs for 1180 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -344.29725457 -344.30847298 -344.30847298 Force two-norm initial, final = 1.85051 6.37298e-12 Force max component initial, final = 1.74409 2.33114e-12 Final line search alpha, max atom move = 1 2.33114e-12 Iterations, force evaluations = 1180 2360 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.711 | 22.711 | 22.711 | 0.0 | 90.24 Neigh | 0.73191 | 0.73191 | 0.73191 | 0.0 | 2.91 Comm | 0.35123 | 0.35123 | 0.35123 | 0.0 | 1.40 Output | 0.00050402 | 0.00050402 | 0.00050402 | 0.0 | 0.00 Modify | 0.0026538 | 0.0026538 | 0.0026538 | 0.0 | 0.01 Other | | 1.371 | | | 5.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5890 ave 5890 max 5890 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35814 ave 35814 max 35814 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35814 Ave neighs/atom = 308.741 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 : 1932053 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1932053 -344.10756 -344.10756 325.98459 -269.41391 -187.42017 1434.7878 -344.10756 0 1932100 -344.11855 -344.11855 -27.063387 -12.696323 -69.710921 1.2170831 -344.11855 0 1932200 -344.11888 -344.11888 -8.2809457 26.205881 -24.313934 -26.734784 -344.11888 0 1932300 -344.11891 -344.11891 0.55410504 -0.5540508 1.4880561 0.7283098 -344.11891 0 1932400 -344.11891 -344.11891 -0.029295372 0.34415575 0.11223832 -0.54428018 -344.11891 0 1932500 -344.11891 -344.11891 0.017414791 -0.070548618 0.11531932 0.0074736753 -344.11891 0 1932600 -344.11891 -344.11891 0.00041285475 -0.01033173 -0.036715984 0.048286278 -344.11891 0 1932700 -344.11891 -344.11891 -0.00047427476 0.011499656 -0.0066198929 -0.0063025873 -344.11891 0 1932728 -344.11891 -344.11891 -0.0010082342 0.020468662 -0.012290305 -0.01120306 -344.11891 0 Loop time of 14.7612 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 = -344.107561607 -344.118907757 -344.118907757 Force two-norm initial, final = 1.87583 3.90202e-05 Force max component initial, final = 1.76156 2.51454e-05 Final line search alpha, max atom move = 1 2.51454e-05 Iterations, force evaluations = 675 1350 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.917 | 12.917 | 12.917 | 0.0 | 87.50 Neigh | 0.76956 | 0.76956 | 0.76956 | 0.0 | 5.21 Comm | 0.32867 | 0.32867 | 0.32867 | 0.0 | 2.23 Output | 0.00030041 | 0.00030041 | 0.00030041 | 0.0 | 0.00 Modify | 0.001631 | 0.001631 | 0.001631 | 0.0 | 0.01 Other | | 0.7444 | | | 5.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5890 ave 5890 max 5890 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35758 ave 35758 max 35758 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35758 Ave neighs/atom = 308.259 Neighbor list builds = 112 Dangerous builds = 65 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1932728 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1932728 -343.92582 -343.92582 321.08455 -303.69322 -141.39305 1408.3399 -343.92582 0 1932800 -343.93621 -343.93621 3.1832251 5.608644 28.558892 -24.617861 -343.93621 0 1932900 -343.93642 -343.93642 8.6121116 -10.4595 11.65338 24.642454 -343.93642 0 1933000 -343.93643 -343.93643 -5.7422459 -11.444624 -3.1031269 -2.678987 -343.93643 0 1933100 -343.93643 -343.93643 -1.2930402 -0.6606268 -2.1513488 -1.0671451 -343.93643 0 1933200 -343.93643 -343.93643 0.0017510178 0.028195195 0.030907016 -0.053849157 -343.93643 0 1933300 -343.93643 -343.93643 0.023545727 0.02861363 0.031137857 0.010885696 -343.93643 0 1933400 -343.93643 -343.93643 0.0054018333 -0.002958078 0.0014588363 0.017704742 -343.93643 0 1933419 -343.93643 -343.93643 0.0069229393 0.014079859 0.025528824 -0.018839865 -343.93643 0 Loop time of 15.2964 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 = -343.925815362 -343.936432561 -343.936432561 Force two-norm initial, final = 1.84371 4.50446e-05 Force max component initial, final = 1.72975 3.13657e-05 Final line search alpha, max atom move = 1 3.13657e-05 Iterations, force evaluations = 691 1382 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.153 | 13.153 | 13.153 | 0.0 | 85.99 Neigh | 0.93575 | 0.93575 | 0.93575 | 0.0 | 6.12 Comm | 0.28769 | 0.28769 | 0.28769 | 0.0 | 1.88 Output | 0.00029492 | 0.00029492 | 0.00029492 | 0.0 | 0.00 Modify | 0.0016785 | 0.0016785 | 0.0016785 | 0.0 | 0.01 Other | | 0.9183 | | | 6.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5890 ave 5890 max 5890 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35734 ave 35734 max 35734 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35734 Ave neighs/atom = 308.052 Neighbor list builds = 142 Dangerous builds = 88 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1933419 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1933419 -343.75807 -343.75807 304.10518 -322.39343 -97.48373 1332.1927 -343.75807 0 1933500 -343.76718 -343.76718 -65.856922 -49.804062 -134.78135 -12.985351 -343.76718 0 1933600 -343.76732 -343.76732 -1.7951464 -1.6615377 -1.2092741 -2.5146275 -343.76732 0 1933700 -343.76732 -343.76732 0.14323285 0.24675284 0.148813 0.034132718 -343.76732 0 1933800 -343.76732 -343.76732 1.0167112 0.50007975 0.28179698 2.2682567 -343.76732 0 1933900 -343.76732 -343.76732 0.23249715 0.06606893 0.16031802 0.47110449 -343.76732 0 1934000 -343.76732 -343.76732 -0.034159032 -0.042223994 -0.033230688 -0.027022415 -343.76732 0 1934081 -343.76732 -343.76732 1.5189272e-05 0.00046443995 -0.0002149324 -0.00020393973 -343.76732 0 Loop time of 14.4184 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 = -343.758066828 -343.767320132 -343.767320132 Force two-norm initial, final = 1.74831 7.79085e-07 Force max component initial, final = 1.63685 5.70979e-07 Final line search alpha, max atom move = 1 5.70979e-07 Iterations, force evaluations = 662 1324 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.748 | 12.748 | 12.748 | 0.0 | 88.42 Neigh | 0.71848 | 0.71848 | 0.71848 | 0.0 | 4.98 Comm | 0.20105 | 0.20105 | 0.20105 | 0.0 | 1.39 Output | 0.00028348 | 0.00028348 | 0.00028348 | 0.0 | 0.00 Modify | 0.042465 | 0.042465 | 0.042465 | 0.0 | 0.29 Other | | 0.7078 | | | 4.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5890 ave 5890 max 5890 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35738 ave 35738 max 35738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35738 Ave neighs/atom = 308.086 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 : 1934081 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1934081 -343.60889 -343.60889 268.47638 -326.42946 -72.030807 1203.8894 -343.60889 0 1934100 -343.61541 -343.61541 -23.8522 -49.883778 -9.8055826 -11.867239 -343.61541 0 1934200 -343.6163 -343.6163 9.8596701 7.5168852 13.154434 8.907691 -343.6163 0 1934300 -343.61632 -343.61632 4.2254948 1.958894 9.6555583 1.0620322 -343.61632 0 1934400 -343.61632 -343.61632 0.59145629 4.5037345 -0.22404157 -2.5053241 -343.61632 0 1934500 -343.61632 -343.61632 -1.7493243 -2.8445046 -2.0500207 -0.35344779 -343.61632 0 1934600 -343.61632 -343.61632 -0.46060928 -0.71370567 -0.51024778 -0.1578744 -343.61632 0 1934687 -343.61632 -343.61632 0.0043726798 0.0035964984 -0.0071580976 0.016679639 -343.61632 0 Loop time of 13.5638 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 = -343.608890793 -343.61632229 -343.61632229 Force two-norm initial, final = 1.58841 2.7068e-05 Force max component initial, final = 1.47977 2.04996e-05 Final line search alpha, max atom move = 1 2.04996e-05 Iterations, force evaluations = 606 1212 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.713 | 11.713 | 11.713 | 0.0 | 86.35 Neigh | 0.94338 | 0.94338 | 0.94338 | 0.0 | 6.96 Comm | 0.16703 | 0.16703 | 0.16703 | 0.0 | 1.23 Output | 0.00024509 | 0.00024509 | 0.00024509 | 0.0 | 0.00 Modify | 0.0013132 | 0.0013132 | 0.0013132 | 0.0 | 0.01 Other | | 0.7388 | | | 5.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5881 ave 5881 max 5881 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35739 ave 35739 max 35739 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35739 Ave neighs/atom = 308.095 Neighbor list builds = 142 Dangerous builds = 89 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1934687 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1934687 -343.48083 -343.48083 239.54226 -277.81364 -51.379139 1047.8196 -343.48083 0 1934700 -343.48541 -343.48541 87.759692 -200.45531 297.30339 166.431 -343.48541 0 1934800 -343.48638 -343.48638 5.3100567 -15.411335 -0.84751739 32.189022 -343.48638 0 1934900 -343.48639 -343.48639 0.19098052 -1.8042083 -1.1646985 3.5418483 -343.48639 0 1935000 -343.48639 -343.48639 0.034038635 -1.2034644 -0.96522569 2.270806 -343.48639 0 1935100 -343.48639 -343.48639 -0.39334074 -0.39199806 -0.34111189 -0.44691227 -343.48639 0 1935200 -343.48639 -343.48639 -0.28955248 -0.11493239 -0.16855604 -0.58516901 -343.48639 0 1935300 -343.48639 -343.48639 -0.00019563636 -0.00046515413 -0.00055833162 0.00043657667 -343.48639 0 1935400 -343.48639 -343.48639 -2.2937688e-06 1.8241396e-05 1.2027257e-05 -3.7149959e-05 -343.48639 0 1935475 -343.48639 -343.48639 -9.2171565e-09 4.8355901e-08 -9.245952e-08 1.645215e-08 -343.48639 0 Loop time of 16.868 on 1 procs for 788 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.480826417 -343.486388851 -343.486388851 Force two-norm initial, final = 1.3794 1.44284e-10 Force max component initial, final = 1.28838 1.13714e-10 Final line search alpha, max atom move = 1 1.13714e-10 Iterations, force evaluations = 788 1576 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.988 | 14.988 | 14.988 | 0.0 | 88.86 Neigh | 0.49919 | 0.49919 | 0.49919 | 0.0 | 2.96 Comm | 0.25899 | 0.25899 | 0.25899 | 0.0 | 1.54 Output | 0.020692 | 0.020692 | 0.020692 | 0.0 | 0.12 Modify | 0.001703 | 0.001703 | 0.001703 | 0.0 | 0.01 Other | | 1.099 | | | 6.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5880 ave 5880 max 5880 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35742 ave 35742 max 35742 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35742 Ave neighs/atom = 308.121 Neighbor list builds = 82 Dangerous builds = 51 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1935475 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1935475 -343.37575 -343.37575 206.02417 -221.78143 -30.105458 869.95939 -343.37575 0 1935500 -343.37919 -343.37919 11.113041 68.661746 -43.768657 8.4460331 -343.37919 0 1935600 -343.37954 -343.37954 -2.067302 3.9027917 -11.274989 1.170291 -343.37954 0 1935700 -343.37955 -343.37955 0.094317235 3.1361149 0.033553462 -2.8867166 -343.37955 0 1935800 -343.37955 -343.37955 1.3315869 1.3997068 -0.10374444 2.6987984 -343.37955 0 1935900 -343.37955 -343.37955 -0.14873476 -0.14997806 -0.13167232 -0.16455389 -343.37955 0 1936000 -343.37955 -343.37955 0.011245473 0.025090415 0.016673271 -0.0080272678 -343.37955 0 1936100 -343.37955 -343.37955 -0.003567968 -0.0069657699 -0.035983495 0.032245361 -343.37955 0 1936200 -343.37955 -343.37955 -0.0047646379 0.067737176 -0.092872966 0.010841876 -343.37955 0 1936300 -343.37955 -343.37955 -6.7478663e-05 -0.00010916358 -2.5787683e-05 -6.7484731e-05 -343.37955 0 1936400 -343.37955 -343.37955 -4.2363706e-08 -5.7432564e-09 7.3655344e-08 -1.9500321e-07 -343.37955 0 1936500 -343.37955 -343.37955 5.5698871e-09 1.7905978e-09 1.1954138e-08 2.9649252e-09 -343.37955 0 1936559 -343.37955 -343.37955 2.5394712e-09 4.5878217e-09 -1.062007e-09 4.0925988e-09 -343.37955 0 Loop time of 23.0378 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 = -343.375745635 -343.379554252 -343.379554252 Force two-norm initial, final = 1.1417 8.87011e-12 Force max component initial, final = 1.07002 5.64496e-12 Final line search alpha, max atom move = 1 5.64496e-12 Iterations, force evaluations = 1084 2168 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.705 | 20.705 | 20.705 | 0.0 | 89.88 Neigh | 0.84036 | 0.84036 | 0.84036 | 0.0 | 3.65 Comm | 0.26226 | 0.26226 | 0.26226 | 0.0 | 1.14 Output | 0.00044203 | 0.00044203 | 0.00044203 | 0.0 | 0.00 Modify | 0.0023096 | 0.0023096 | 0.0023096 | 0.0 | 0.01 Other | | 1.227 | | | 5.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5878 ave 5878 max 5878 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35750 ave 35750 max 35750 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35750 Ave neighs/atom = 308.19 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 : 1936559 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1936559 -343.2946 -343.2946 152.9851 -189.74252 -24.829818 673.52764 -343.2946 0 1936600 -343.29676 -343.29676 1.3817937 -13.160146 -0.5892532 17.89478 -343.29676 0 1936700 -343.29688 -343.29688 0.26753935 0.16380217 3.9149853 -3.2761694 -343.29688 0 1936800 -343.29688 -343.29688 -1.251219 -1.6010509 -1.032372 -1.1202341 -343.29688 0 1936900 -343.29688 -343.29688 0.013945001 -0.44514734 -0.30782138 0.79480373 -343.29688 0 1937000 -343.29688 -343.29688 -0.28443953 -0.2237128 -0.35591433 -0.27369144 -343.29688 0 1937100 -343.29688 -343.29688 0.0091752284 0.040647633 0.047845388 -0.060967335 -343.29688 0 1937200 -343.29688 -343.29688 0.074750255 -0.0049641955 0.080694844 0.14852011 -343.29688 0 1937300 -343.29688 -343.29688 0.0081119691 0.011943293 0.0086612414 0.0037313726 -343.29688 0 1937400 -343.29688 -343.29688 3.0069945e-05 3.1606619e-05 3.3770796e-05 2.4832419e-05 -343.29688 0 1937419 -343.29688 -343.29688 -7.7350441e-07 4.619686e-06 6.0479777e-06 -1.2988177e-05 -343.29688 0 Loop time of 18.2964 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 = -343.294600381 -343.296880935 -343.296880935 Force two-norm initial, final = 0.889382 4.11582e-08 Force max component initial, final = 0.828637 1.59787e-08 Final line search alpha, max atom move = 1 1.59787e-08 Iterations, force evaluations = 860 1720 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.526 | 16.526 | 16.526 | 0.0 | 90.33 Neigh | 0.55157 | 0.55157 | 0.55157 | 0.0 | 3.01 Comm | 0.17796 | 0.17796 | 0.17796 | 0.0 | 0.97 Output | 0.00035214 | 0.00035214 | 0.00035214 | 0.0 | 0.00 Modify | 0.042712 | 0.042712 | 0.042712 | 0.0 | 0.23 Other | | 0.9973 | | | 5.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5878 ave 5878 max 5878 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35790 ave 35790 max 35790 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35790 Ave neighs/atom = 308.534 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 : 1937419 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1937419 -343.23808 -343.23808 104.43915 -128.73551 -13.735954 455.7889 -343.23808 0 1937500 -343.23916 -343.23916 -15.884704 -4.6823525 -17.595136 -25.376623 -343.23916 0 1937600 -343.23918 -343.23918 -0.94972486 2.4226587 0.77605207 -6.0478854 -343.23918 0 1937700 -343.23919 -343.23919 1.331591 2.8590492 2.1173563 -0.98163266 -343.23919 0 1937800 -343.23919 -343.23919 0.77087312 0.69339118 0.84133908 0.7778891 -343.23919 0 1937900 -343.23919 -343.23919 -0.64551328 -0.74419397 -0.76590484 -0.42644104 -343.23919 0 1938000 -343.23919 -343.23919 0.087554164 0.053573407 -0.2801439 0.48923298 -343.23919 0 1938100 -343.23919 -343.23919 -0.038928432 -0.017472883 0.059587758 -0.15890017 -343.23919 0 1938200 -343.23919 -343.23919 0.0041512722 0.0099440591 -0.0085587613 0.011068519 -343.23919 0 1938298 -343.23919 -343.23919 6.5719469e-06 9.4576824e-06 4.7812664e-06 5.4768919e-06 -343.23919 0 Loop time of 19.1714 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 = -343.238075595 -343.239186631 -343.239186631 Force two-norm initial, final = 0.603023 2.02203e-08 Force max component initial, final = 0.560871 1.16405e-08 Final line search alpha, max atom move = 1 1.16405e-08 Iterations, force evaluations = 879 1758 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.809 | 16.809 | 16.809 | 0.0 | 87.68 Neigh | 0.95371 | 0.95371 | 0.95371 | 0.0 | 4.97 Comm | 0.40016 | 0.40016 | 0.40016 | 0.0 | 2.09 Output | 0.00030303 | 0.00030303 | 0.00030303 | 0.0 | 0.00 Modify | 0.0018766 | 0.0018766 | 0.0018766 | 0.0 | 0.01 Other | | 1.006 | | | 5.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5878 ave 5878 max 5878 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35778 ave 35778 max 35778 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35778 Ave neighs/atom = 308.431 Neighbor list builds = 144 Dangerous builds = 86 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1938298 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1938298 -343.2066 -343.2066 63.476298 -65.869343 -5.7322247 262.03046 -343.2066 0 1938300 -343.20663 -343.20663 28.388013 59.973771 48.658627 -23.468359 -343.20663 0 1938400 -343.20697 -343.20697 3.732856 -2.7138993 7.1870467 6.7254207 -343.20697 0 1938500 -343.20697 -343.20697 -0.39914377 -0.98254528 -1.0267311 0.81184511 -343.20697 0 1938600 -343.20697 -343.20697 -0.35679406 -0.05204462 0.21525058 -1.2335881 -343.20697 0 1938700 -343.20697 -343.20697 0.1599657 0.087162814 0.40162838 -0.008894099 -343.20697 0 1938800 -343.20697 -343.20697 -0.26740504 -0.27557198 -0.048838805 -0.47780434 -343.20697 0 1938900 -343.20697 -343.20697 0.19540329 0.0078363772 0.073969656 0.50440383 -343.20697 0 1939000 -343.20697 -343.20697 -0.0597567 -0.057024159 -0.044572199 -0.077673743 -343.20697 0 1939100 -343.20697 -343.20697 -0.082125851 -0.004192728 -0.157651 -0.084533825 -343.20697 0 1939200 -343.20697 -343.20697 -0.012853409 0.036722494 -0.040376911 -0.03490581 -343.20697 0 1939300 -343.20697 -343.20697 -0.015454303 -0.015909986 -0.011170945 -0.019281979 -343.20697 0 1939400 -343.20697 -343.20697 -0.004637389 -0.0047418073 -0.0048164042 -0.0043539556 -343.20697 0 1939500 -343.20697 -343.20697 -9.084694e-05 -0.00012661028 -0.00010417719 -4.1753349e-05 -343.20697 0 1939600 -343.20697 -343.20697 2.2798452e-08 6.7374049e-09 5.8346157e-08 3.3117945e-09 -343.20697 0 1939630 -343.20697 -343.20697 1.4671535e-08 2.0334558e-08 -3.0113275e-09 2.6691374e-08 -343.20697 0 Loop time of 27.8819 on 1 procs for 1332 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.206596735 -343.206968864 -343.206968864 Force two-norm initial, final = 0.344104 4.67074e-11 Force max component initial, final = 0.322489 3.28497e-11 Final line search alpha, max atom move = 1 3.28497e-11 Iterations, force evaluations = 1332 2664 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.685 | 25.685 | 25.685 | 0.0 | 92.12 Neigh | 0.28355 | 0.28355 | 0.28355 | 0.0 | 1.02 Comm | 0.54263 | 0.54263 | 0.54263 | 0.0 | 1.95 Output | 0.00055981 | 0.00055981 | 0.00055981 | 0.0 | 0.00 Modify | 0.043518 | 0.043518 | 0.043518 | 0.0 | 0.16 Other | | 1.326 | | | 4.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5886 ave 5886 max 5886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35774 ave 35774 max 35774 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35774 Ave neighs/atom = 308.397 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 : 1939630 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1939630 -343.20003 -343.20003 4.2162241 -23.688881 -1.0380473 37.375601 -343.20003 0 1939700 -343.20005 -343.20005 0.24714395 0.52938667 0.72293177 -0.51088658 -343.20005 0 1939800 -343.20005 -343.20005 0.10291252 0.14522505 0.29076036 -0.12724784 -343.20005 0 1939900 -343.20005 -343.20005 0.22351204 0.36875689 0.16031559 0.14146364 -343.20005 0 1940000 -343.20005 -343.20005 -0.0081708673 -0.021070017 -0.027928015 0.02448543 -343.20005 0 1940100 -343.20005 -343.20005 -0.0013492131 -0.0011829717 -0.0014505441 -0.0014141233 -343.20005 0 1940200 -343.20005 -343.20005 -9.3044419e-06 8.492856e-06 -1.7554942e-05 -1.885124e-05 -343.20005 0 1940300 -343.20005 -343.20005 -2.7797816e-08 -3.1218908e-08 -1.9810637e-08 -3.2363904e-08 -343.20005 0 1940372 -343.20005 -343.20005 3.1430207e-09 -9.4977287e-09 2.0871497e-09 1.6839641e-08 -343.20005 0 Loop time of 15.418 on 1 procs for 742 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.200031696 -343.200054789 -343.200054789 Force two-norm initial, final = 0.0597896 2.90038e-11 Force max component initial, final = 0.0460033 2.07268e-11 Final line search alpha, max atom move = 1 2.07268e-11 Iterations, force evaluations = 742 1484 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.291 | 14.291 | 14.291 | 0.0 | 92.69 Neigh | 0.04617 | 0.04617 | 0.04617 | 0.0 | 0.30 Comm | 0.26627 | 0.26627 | 0.26627 | 0.0 | 1.73 Output | 0.00028276 | 0.00028276 | 0.00028276 | 0.0 | 0.00 Modify | 0.0016005 | 0.0016005 | 0.0016005 | 0.0 | 0.01 Other | | 0.8127 | | | 5.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5877 ave 5877 max 5877 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35758 ave 35758 max 35758 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35758 Ave neighs/atom = 308.259 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 : 1940372 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1940372 -343.21859 -343.21859 -25.260003 47.728469 7.8263681 -131.33485 -343.21859 0 1940400 -343.21869 -343.21869 1.1372708 1.9408425 4.0793812 -2.6084113 -343.21869 0 1940500 -343.2187 -343.2187 0.085693764 -3.265635 -1.6881513 5.2108676 -343.2187 0 1940600 -343.2187 -343.2187 1.0176288 0.93887504 2.627404 -0.51339267 -343.2187 0 1940700 -343.2187 -343.2187 0.21888289 -0.35559968 0.095708066 0.91654028 -343.2187 0 1940800 -343.2187 -343.2187 -0.12204045 -0.11010588 -0.34897928 0.092963789 -343.2187 0 1940900 -343.2187 -343.2187 -0.15140464 -0.21248882 -0.10302922 -0.13869589 -343.2187 0 1941000 -343.2187 -343.2187 -0.01112612 0.15091244 0.0010055331 -0.18529634 -343.2187 0 1941100 -343.2187 -343.2187 -0.010794867 -0.027181032 -0.019971365 0.014767797 -343.2187 0 1941200 -343.2187 -343.2187 -1.2171845e-05 -7.1847101e-05 -3.9603405e-05 7.493497e-05 -343.2187 0 1941300 -343.2187 -343.2187 -4.4714059e-07 -3.3222106e-07 -5.7492588e-07 -4.3427484e-07 -343.2187 0 1941400 -343.2187 -343.2187 -1.3971097e-09 -9.2589318e-09 6.1047195e-09 -1.0371168e-09 -343.2187 0 1941467 -343.2187 -343.2187 -1.2068169e-09 -5.9813959e-09 -1.7792967e-09 4.1402419e-09 -343.2187 0 Loop time of 23.6009 on 1 procs for 1095 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 = -343.218585256 -343.218703051 -343.218703051 Force two-norm initial, final = 0.179523 1.67783e-11 Force max component initial, final = 0.161653 7.36177e-12 Final line search alpha, max atom move = 1 7.36177e-12 Iterations, force evaluations = 1095 2190 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.36 | 21.36 | 21.36 | 0.0 | 90.50 Neigh | 0.35809 | 0.35809 | 0.35809 | 0.0 | 1.52 Comm | 0.50677 | 0.50677 | 0.50677 | 0.0 | 2.15 Output | 0.00047898 | 0.00047898 | 0.00047898 | 0.0 | 0.00 Modify | 0.022818 | 0.022818 | 0.022818 | 0.0 | 0.10 Other | | 1.353 | | | 5.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5869 ave 5869 max 5869 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35774 ave 35774 max 35774 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35774 Ave neighs/atom = 308.397 Neighbor list builds = 55 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 : 1941467 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1941467 -343.26195 -343.26195 -74.408103 96.933381 9.6474225 -329.80511 -343.26195 0 1941500 -343.26255 -343.26255 -1.8696741 8.8304486 -12.315423 -2.1240477 -343.26255 0 1941600 -343.2626 -343.2626 -10.819068 -18.38821 4.6961085 -18.765102 -343.2626 0 1941700 -343.2626 -343.2626 1.1425874 -2.3906084 -2.2816627 8.1000333 -343.2626 0 1941800 -343.2626 -343.2626 0.22110749 0.44317107 0.45774345 -0.23759207 -343.2626 0 1941900 -343.2626 -343.2626 0.27050564 0.33158955 0.33140072 0.14852665 -343.2626 0 1942000 -343.2626 -343.2626 0.10256269 0.1287768 0.11596074 0.062950534 -343.2626 0 1942100 -343.2626 -343.2626 0.0098145897 0.01331718 0.01249868 0.0036279088 -343.2626 0 1942200 -343.2626 -343.2626 -0.00017917881 0.00091217718 -0.00016388234 -0.0012858312 -343.2626 0 1942300 -343.2626 -343.2626 4.5599055e-08 4.1291017e-08 4.0605514e-08 5.4900633e-08 -343.2626 0 1942400 -343.2626 -343.2626 6.8846591e-08 3.1086596e-08 6.7058402e-08 1.0839477e-07 -343.2626 0 1942434 -343.2626 -343.2626 1.0138251e-09 -6.6985585e-10 8.1739459e-10 2.8939366e-09 -343.2626 0 Loop time of 20.3982 on 1 procs for 967 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.261951375 -343.262598648 -343.262598648 Force two-norm initial, final = 0.438533 6.17619e-12 Force max component initial, final = 0.405925 3.56191e-12 Final line search alpha, max atom move = 1 3.56191e-12 Iterations, force evaluations = 967 1934 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.16 | 18.16 | 18.16 | 0.0 | 89.03 Neigh | 0.6092 | 0.6092 | 0.6092 | 0.0 | 2.99 Comm | 0.47666 | 0.47666 | 0.47666 | 0.0 | 2.34 Output | 0.0004034 | 0.0004034 | 0.0004034 | 0.0 | 0.00 Modify | 0.0183 | 0.0183 | 0.0183 | 0.0 | 0.09 Other | | 1.133 | | | 5.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5861 ave 5861 max 5861 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35766 ave 35766 max 35766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35766 Ave neighs/atom = 308.328 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 : 1942434 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1942434 -343.33022 -343.33022 -120.76166 148.47124 17.10055 -527.85677 -343.33022 0 1942500 -343.3317 -343.3317 -22.231999 -5.8265465 -22.442737 -38.426712 -343.3317 0 1942600 -343.33176 -343.33176 -4.2538705 -5.1594445 -5.6605244 -1.9416426 -343.33176 0 1942700 -343.33177 -343.33177 1.8715983 2.0261535 2.2068334 1.3818081 -343.33177 0 1942800 -343.33177 -343.33177 -0.70290925 -0.77512789 -0.61469101 -0.71890886 -343.33177 0 1942900 -343.33177 -343.33177 -0.16720623 -0.53792843 -0.2945393 0.33084905 -343.33177 0 1943000 -343.33177 -343.33177 -0.054295675 -0.060268086 -0.18351317 0.080894235 -343.33177 0 1943100 -343.33177 -343.33177 -1.6342404e-05 0.00073434309 0.00015687287 -0.00094024317 -343.33177 0 1943200 -343.33177 -343.33177 -1.7735448e-05 -1.3165114e-05 -1.766207e-05 -2.237916e-05 -343.33177 0 1943300 -343.33177 -343.33177 -2.5028397e-08 -3.8863567e-08 -7.2879597e-09 -2.8933665e-08 -343.33177 0 1943380 -343.33177 -343.33177 -9.1244314e-09 -1.9548362e-08 -3.5462845e-09 -4.2786473e-09 -343.33177 0 Loop time of 20.694 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 = energy tolerance Energy initial, next-to-last, final = -343.330217085 -343.331766812 -343.331766812 Force two-norm initial, final = 0.697939 2.66451e-11 Force max component initial, final = 0.649611 2.40515e-11 Final line search alpha, max atom move = 1 2.40515e-11 Iterations, force evaluations = 946 1892 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.762 | 17.762 | 17.762 | 0.0 | 85.83 Neigh | 1.2495 | 1.2495 | 1.2495 | 0.0 | 6.04 Comm | 0.50798 | 0.50798 | 0.50798 | 0.0 | 2.45 Output | 0.00035763 | 0.00035763 | 0.00035763 | 0.0 | 0.00 Modify | 0.022264 | 0.022264 | 0.022264 | 0.0 | 0.11 Other | | 1.152 | | | 5.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5871 ave 5871 max 5871 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35771 ave 35771 max 35771 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35771 Ave neighs/atom = 308.371 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 : 1943380 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1943380 -343.42286 -343.42286 -160.65685 201.94732 28.212491 -712.13037 -343.42286 0 1943400 -343.42531 -343.42531 -23.050276 -21.487631 -46.194288 -1.4689098 -343.42531 0 1943500 -343.42567 -343.42567 0.31178517 14.31025 -15.775544 2.4006494 -343.42567 0 1943600 -343.42568 -343.42568 3.418723 3.2268296 5.0542754 1.9750639 -343.42568 0 1943700 -343.42568 -343.42568 -0.34070643 -0.054085369 -0.47917337 -0.48886055 -343.42568 0 1943792 -343.42568 -343.42568 -0.0064617653 -0.0014257445 -0.017591291 -0.00036825982 -343.42568 0 Loop time of 8.93179 on 1 procs for 412 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.42286456 -343.425676032 -343.425676032 Force two-norm initial, final = 0.941829 4.29648e-05 Force max component initial, final = 0.876235 2.16412e-05 Final line search alpha, max atom move = 1 2.16412e-05 Iterations, force evaluations = 412 824 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.648 | 7.648 | 7.648 | 0.0 | 85.63 Neigh | 0.51867 | 0.51867 | 0.51867 | 0.0 | 5.81 Comm | 0.16986 | 0.16986 | 0.16986 | 0.0 | 1.90 Output | 0.00014591 | 0.00014591 | 0.00014591 | 0.0 | 0.00 Modify | 0.021231 | 0.021231 | 0.021231 | 0.0 | 0.24 Other | | 0.5739 | | | 6.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5872 ave 5872 max 5872 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35768 ave 35768 max 35768 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35768 Ave neighs/atom = 308.345 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 : 1943792 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1943792 -343.53913 -343.53913 -199.96288 239.91557 39.826535 -879.63073 -343.53913 0 1943800 -343.54209 -343.54209 -23.273212 -58.504314 34.294493 -45.609816 -343.54209 0 1943900 -343.54345 -343.54345 7.0394163 11.72682 -3.859804 13.251233 -343.54345 0 1944000 -343.54348 -343.54348 0.76126621 1.9917967 -0.32106879 0.61307076 -343.54348 0 1944100 -343.54348 -343.54348 0.12971801 0.26128332 1.7119609 -1.5840902 -343.54348 0 1944200 -343.54348 -343.54348 -0.19735525 -0.34992903 -0.023633026 -0.2185037 -343.54348 0 1944300 -343.54348 -343.54348 0.0090488615 0.064146033 -0.10934102 0.072341568 -343.54348 0 1944400 -343.54348 -343.54348 0.087079808 0.030927433 0.14315608 0.087155906 -343.54348 0 1944500 -343.54348 -343.54348 -0.00022491355 -0.0075130995 0.0017883852 0.0050499736 -343.54348 0 1944600 -343.54348 -343.54348 -8.0915605e-05 -0.00013023266 -7.472391e-05 -3.7790248e-05 -343.54348 0 1944700 -343.54348 -343.54348 -2.3608556e-08 7.2992406e-09 1.5121742e-08 -9.324665e-08 -343.54348 0 1944800 -343.54348 -343.54348 -9.7513537e-09 -4.8210431e-09 -8.3968041e-09 -1.6036214e-08 -343.54348 0 1944851 -343.54348 -343.54348 9.9685286e-10 1.6941011e-09 8.3648669e-11 1.2128088e-09 -343.54348 0 Loop time of 22.5356 on 1 procs for 1059 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.539125162 -343.543476871 -343.543476871 Force two-norm initial, final = 1.16049 3.46916e-12 Force max component initial, final = 1.08208 2.08315e-12 Final line search alpha, max atom move = 1 2.08315e-12 Iterations, force evaluations = 1059 2118 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.235 | 20.235 | 20.235 | 0.0 | 89.79 Neigh | 0.74132 | 0.74132 | 0.74132 | 0.0 | 3.29 Comm | 0.35515 | 0.35515 | 0.35515 | 0.0 | 1.58 Output | 0.00038743 | 0.00038743 | 0.00038743 | 0.0 | 0.00 Modify | 0.0022244 | 0.0022244 | 0.0022244 | 0.0 | 0.01 Other | | 1.201 | | | 5.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5881 ave 5881 max 5881 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35760 ave 35760 max 35760 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35760 Ave neighs/atom = 308.276 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 : 1944851 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1944851 -343.67744 -343.67744 -232.75614 278.92967 57.211102 -1034.4092 -343.67744 0 1944900 -343.68301 -343.68301 -22.727868 -86.716876 -27.117381 45.650655 -343.68301 0 1945000 -343.68348 -343.68348 -10.860693 -43.704421 -23.66665 34.788991 -343.68348 0 1945100 -343.6835 -343.6835 -1.6692441 -0.29305163 -0.31584399 -4.3988367 -343.6835 0 1945200 -343.6835 -343.6835 0.65244163 0.78696338 -1.6589374 2.829299 -343.6835 0 1945300 -343.6835 -343.6835 0.64196382 0.28608632 0.26983034 1.3699748 -343.6835 0 1945400 -343.6835 -343.6835 0.066363211 0.061205949 0.043190412 0.09469327 -343.6835 0 1945500 -343.6835 -343.6835 -0.0056610212 -0.012390985 -0.0025141763 -0.0020779024 -343.6835 0 1945600 -343.6835 -343.6835 -1.9946555e-05 3.9134573e-05 5.3867169e-05 -0.00015284141 -343.6835 0 1945700 -343.6835 -343.6835 2.4560485e-09 -2.0522645e-09 5.0512793e-09 4.3691307e-09 -343.6835 0 1945717 -343.6835 -343.6835 2.0197847e-09 1.2649819e-09 4.5873514e-10 4.335637e-09 -343.6835 0 Loop time of 18.7359 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 = -343.677435924 -343.683497917 -343.683497917 Force two-norm initial, final = 1.36376 7.90018e-12 Force max component initial, final = 1.27212 5.33246e-12 Final line search alpha, max atom move = 1 5.33246e-12 Iterations, force evaluations = 866 1732 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.425 | 16.425 | 16.425 | 0.0 | 87.67 Neigh | 0.95614 | 0.95614 | 0.95614 | 0.0 | 5.10 Comm | 0.26373 | 0.26373 | 0.26373 | 0.0 | 1.41 Output | 0.00035334 | 0.00035334 | 0.00035334 | 0.0 | 0.00 Modify | 0.0018458 | 0.0018458 | 0.0018458 | 0.0 | 0.01 Other | | 1.089 | | | 5.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5881 ave 5881 max 5881 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35768 ave 35768 max 35768 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35768 Ave neighs/atom = 308.345 Neighbor list builds = 134 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 : 1945717 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1945717 -343.83563 -343.83563 -264.86515 291.75508 75.670841 -1162.0214 -343.83563 0 1945800 -343.84318 -343.84318 19.951885 45.454942 -1.1878179 15.588529 -343.84318 0 1945900 -343.84339 -343.84339 3.8096028 7.8152928 31.226029 -27.612513 -343.84339 0 1946000 -343.84341 -343.84341 -2.1189806 -1.3138327 -0.88045086 -4.1626584 -343.84341 0 1946100 -343.84341 -343.84341 -0.0237006 0.44540262 -0.21879792 -0.2977065 -343.84341 0 1946200 -343.84341 -343.84341 -0.012408544 -0.010107458 -0.020029729 -0.0070884462 -343.84341 0 1946300 -343.84341 -343.84341 0.0031092725 0.0047498296 0.0017835869 0.0027944009 -343.84341 0 1946400 -343.84341 -343.84341 -9.112818e-06 -1.7750263e-05 -7.8020555e-06 -1.7861353e-06 -343.84341 0 1946413 -343.84341 -343.84341 2.4501296e-06 4.9574559e-06 2.0569238e-06 3.3600899e-07 -343.84341 0 Loop time of 15.2342 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 = -343.835629873 -343.843408671 -343.843408671 Force two-norm initial, final = 1.52636 8.61091e-09 Force max component initial, final = 1.42859 6.09136e-09 Final line search alpha, max atom move = 1 6.09136e-09 Iterations, force evaluations = 696 1392 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.437 | 13.437 | 13.437 | 0.0 | 88.20 Neigh | 0.76817 | 0.76817 | 0.76817 | 0.0 | 5.04 Comm | 0.36648 | 0.36648 | 0.36648 | 0.0 | 2.41 Output | 0.00025678 | 0.00025678 | 0.00025678 | 0.0 | 0.00 Modify | 0.0015326 | 0.0015326 | 0.0015326 | 0.0 | 0.01 Other | | 0.661 | | | 4.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5873 ave 5873 max 5873 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35743 ave 35743 max 35743 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35743 Ave neighs/atom = 308.129 Neighbor list builds = 126 Dangerous builds = 72 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1946413 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1946413 -344.01005 -344.01005 -291.57161 277.34539 101.10918 -1253.1694 -344.01005 0 1946500 -344.01925 -344.01925 -15.972602 -22.097494 -12.344396 -13.475915 -344.01925 0 1946600 -344.01934 -344.01934 0.60978537 1.2230744 0.71208336 -0.10580167 -344.01934 0 1946700 -344.01934 -344.01934 -0.34528863 0.17501947 0.12520318 -1.3360885 -344.01934 0 1946800 -344.01934 -344.01934 -0.09466997 -0.057358949 -0.080095957 -0.14655501 -344.01934 0 1946900 -344.01934 -344.01934 0.0077573011 -0.020054848 0.0118615 0.031465252 -344.01934 0 1946987 -344.01934 -344.01934 0.0010198869 0.0015149965 0.00038926784 0.0011553963 -344.01934 0 Loop time of 12.6951 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 = -344.010046049 -344.019340861 -344.019340861 Force two-norm initial, final = 1.63817 2.54923e-06 Force max component initial, final = 1.54009 1.86077e-06 Final line search alpha, max atom move = 1 1.86077e-06 Iterations, force evaluations = 574 1148 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.033 | 11.033 | 11.033 | 0.0 | 86.91 Neigh | 0.87184 | 0.87184 | 0.87184 | 0.0 | 6.87 Comm | 0.21608 | 0.21608 | 0.21608 | 0.0 | 1.70 Output | 0.00022697 | 0.00022697 | 0.00022697 | 0.0 | 0.00 Modify | 0.0011845 | 0.0011845 | 0.0011845 | 0.0 | 0.01 Other | | 0.5725 | | | 4.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5881 ave 5881 max 5881 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35767 ave 35767 max 35767 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35767 Ave neighs/atom = 308.336 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 : 1946987 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1946987 -344.19553 -344.19553 -304.57384 253.76712 133.77751 -1301.2661 -344.19553 0 1947000 -344.20387 -344.20387 -126.85844 -16.948592 5.0827718 -368.7095 -344.20387 0 1947100 -344.2058 -344.2058 -30.253432 -5.1640541 -85.948602 0.35236113 -344.2058 0 1947200 -344.20585 -344.20585 -4.4151931 -2.8804909 -4.5693908 -5.7956975 -344.20585 0 1947300 -344.20585 -344.20585 1.9361955 4.0339504 3.0717558 -1.2971198 -344.20585 0 1947400 -344.20585 -344.20585 -1.5427078 -1.6369158 -2.3672881 -0.62391937 -344.20585 0 1947500 -344.20585 -344.20585 0.0084298335 0.031135294 0.027067928 -0.032913722 -344.20585 0 1947600 -344.20585 -344.20585 -0.10585315 -0.11547382 -0.062138767 -0.13994687 -344.20585 0 1947700 -344.20585 -344.20585 -0.094049321 -0.16396857 -0.030165703 -0.088013693 -344.20585 0 1947800 -344.20585 -344.20585 0.034737082 0.052234189 -0.01058906 0.062566117 -344.20585 0 1947900 -344.20585 -344.20585 -0.025072374 -0.01976039 -0.042952912 -0.012503819 -344.20585 0 1948000 -344.20585 -344.20585 0.020684143 0.066162355 0.0097839601 -0.013893887 -344.20585 0 1948075 -344.20585 -344.20585 -0.0010396059 -0.0050760064 -0.0067406525 0.0086978412 -344.20585 0 Loop time of 23.7835 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 = -344.195534297 -344.205851306 -344.205851306 Force two-norm initial, final = 1.69662 1.90714e-05 Force max component initial, final = 1.59858 1.0687e-05 Final line search alpha, max atom move = 1 1.0687e-05 Iterations, force evaluations = 1088 2176 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.597 | 20.597 | 20.597 | 0.0 | 86.60 Neigh | 1.276 | 1.276 | 1.276 | 0.0 | 5.37 Comm | 0.72648 | 0.72648 | 0.72648 | 0.0 | 3.05 Output | 0.0004015 | 0.0004015 | 0.0004015 | 0.0 | 0.00 Modify | 0.0022562 | 0.0022562 | 0.0022562 | 0.0 | 0.01 Other | | 1.182 | | | 4.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5881 ave 5881 max 5881 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35831 ave 35831 max 35831 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35831 Ave neighs/atom = 308.888 Neighbor list builds = 206 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 : 1948075 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1948075 -344.38518 -344.38518 -297.74566 217.63705 184.82392 -1295.698 -344.38518 0 1948100 -344.39467 -344.39467 8.2182272 6.9014595 159.48284 -141.72962 -344.39467 0 1948200 -344.39571 -344.39571 0.75760521 -13.205794 -9.4063117 24.884921 -344.39571 0 1948300 -344.39573 -344.39573 2.4689474 -3.4223748 10.506612 0.32260501 -344.39573 0 1948400 -344.39573 -344.39573 0.70698431 0.19863834 0.84987824 1.0724363 -344.39573 0 1948500 -344.39573 -344.39573 0.60092914 -0.032649085 0.83713687 0.99829962 -344.39573 0 1948600 -344.39573 -344.39573 -0.039481649 -0.2255398 0.016822866 0.090271991 -344.39573 0 1948700 -344.39573 -344.39573 -0.042432495 0.027915315 -0.024906561 -0.13030624 -344.39573 0 1948800 -344.39573 -344.39573 -0.029122 -0.13426504 -0.017858589 0.064757635 -344.39573 0 1948900 -344.39573 -344.39573 0.0027314553 -0.00092775345 0.0050086746 0.0041134446 -344.39573 0 1949000 -344.39573 -344.39573 -0.00068992731 0.0011006873 -0.00017662012 -0.0029938491 -344.39573 0 1949100 -344.39573 -344.39573 -0.0016790194 0.0022535498 -0.000950163 -0.0063404449 -344.39573 0 1949200 -344.39573 -344.39573 7.8442727e-08 7.6217237e-08 8.7095367e-08 7.2015578e-08 -344.39573 0 1949300 -344.39573 -344.39573 6.1226091e-08 4.4128588e-08 8.4947235e-08 5.4602449e-08 -344.39573 0 1949372 -344.39573 -344.39573 4.7466627e-09 7.7788047e-09 6.0075247e-09 4.536588e-10 -344.39573 0 Loop time of 27.6309 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 = -344.385181188 -344.395732764 -344.395732764 Force two-norm initial, final = 1.69023 1.26363e-11 Force max component initial, final = 1.59111 9.5467e-12 Final line search alpha, max atom move = 1 9.5467e-12 Iterations, force evaluations = 1297 2594 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.702 | 24.702 | 24.702 | 0.0 | 89.40 Neigh | 0.81445 | 0.81445 | 0.81445 | 0.0 | 2.95 Comm | 0.47754 | 0.47754 | 0.47754 | 0.0 | 1.73 Output | 0.020892 | 0.020892 | 0.020892 | 0.0 | 0.08 Modify | 0.0027459 | 0.0027459 | 0.0027459 | 0.0 | 0.01 Other | | 1.613 | | | 5.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5881 ave 5881 max 5881 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35823 ave 35823 max 35823 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35823 Ave neighs/atom = 308.819 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 : 1949372 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1949372 -344.56995 -344.56995 -294.10445 121.84023 230.37554 -1234.5291 -344.56995 0 1949400 -344.57897 -344.57897 83.141995 -25.05054 223.85562 50.620905 -344.57897 0 1949500 -344.57986 -344.57986 0.27174984 2.1852188 12.306292 -13.676262 -344.57986 0 1949600 -344.57987 -344.57987 1.0937755 -0.77574675 -0.38086219 4.4379354 -344.57987 0 1949700 -344.57987 -344.57987 0.037098829 0.51385644 -0.65174497 0.24918502 -344.57987 0 1949800 -344.57987 -344.57987 0.068927048 0.26324407 -0.10877363 0.052310702 -344.57987 0 1949884 -344.57987 -344.57987 -0.00055293691 -0.0081173249 -0.032315333 0.038773848 -344.57987 0 Loop time of 11.0792 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 = -344.5699545 -344.57987082 -344.57987082 Force two-norm initial, final = 1.60855 7.75801e-05 Force max component initial, final = 1.51542 4.76062e-05 Final line search alpha, max atom move = 1 4.76062e-05 Iterations, force evaluations = 512 1024 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.8091 | 9.8091 | 9.8091 | 0.0 | 88.54 Neigh | 0.69113 | 0.69113 | 0.69113 | 0.0 | 6.24 Comm | 0.078718 | 0.078718 | 0.078718 | 0.0 | 0.71 Output | 0.00016975 | 0.00016975 | 0.00016975 | 0.0 | 0.00 Modify | 0.001071 | 0.001071 | 0.001071 | 0.0 | 0.01 Other | | 0.4989 | | | 4.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5871 ave 5871 max 5871 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35902 ave 35902 max 35902 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35902 Ave neighs/atom = 309.5 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 : 1949884 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1949884 -344.73921 -344.73921 -270.16681 22.529838 276.9751 -1110.0054 -344.73921 0 1949900 -344.74587 -344.74587 322.46766 450.60832 133.84384 382.95081 -344.74587 0 1950000 -344.74733 -344.74733 8.0844532 11.904859 17.053223 -4.7047221 -344.74733 0 1950100 -344.74736 -344.74736 -3.4771334 -3.9854806 -4.3187167 -2.127203 -344.74736 0 1950200 -344.74737 -344.74737 0.22011379 0.30357481 0.09772097 0.2590456 -344.74737 0 1950300 -344.74737 -344.74737 -0.10874356 -0.17511689 0.2053534 -0.35646717 -344.74737 0 1950400 -344.74737 -344.74737 -0.031372647 -0.087207345 -0.10229813 0.095387531 -344.74737 0 1950500 -344.74737 -344.74737 0.15065103 0.18680627 0.22427546 0.040871344 -344.74737 0 1950600 -344.74737 -344.74737 -0.0018954055 0.0014001948 -0.0053656794 -0.001720732 -344.74737 0 1950700 -344.74737 -344.74737 -0.00086587089 -0.00261091 -0.0021245281 0.0021378254 -344.74737 0 1950757 -344.74737 -344.74737 0.02192036 0.031370232 0.017523092 0.016867757 -344.74737 0 Loop time of 18.6499 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 = -344.739206361 -344.747366903 -344.747366903 Force two-norm initial, final = 1.45855 4.96049e-05 Force max component initial, final = 1.36207 3.84784e-05 Final line search alpha, max atom move = 1 3.84784e-05 Iterations, force evaluations = 873 1746 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.743 | 16.743 | 16.743 | 0.0 | 89.77 Neigh | 0.62382 | 0.62382 | 0.62382 | 0.0 | 3.34 Comm | 0.40915 | 0.40915 | 0.40915 | 0.0 | 2.19 Output | 0.0003643 | 0.0003643 | 0.0003643 | 0.0 | 0.00 Modify | 0.0018315 | 0.0018315 | 0.0018315 | 0.0 | 0.01 Other | | 0.8722 | | | 4.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5878 ave 5878 max 5878 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35934 ave 35934 max 35934 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35934 Ave neighs/atom = 309.776 Neighbor list builds = 108 Dangerous builds = 60 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1950757 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1950757 -344.88151 -344.88151 -221.38806 -86.23541 335.85368 -913.78245 -344.88151 0 1950800 -344.8867 -344.8867 -82.474214 -223.28996 76.344433 -100.47711 -344.8867 0 1950900 -344.88719 -344.88719 6.7606355 6.7122313 -9.067676 22.637351 -344.88719 0 1951000 -344.88721 -344.88721 -1.8397786 -2.0979961 -0.22503026 -3.1963095 -344.88721 0 1951100 -344.88722 -344.88722 1.5846887 1.0990543 3.4932851 0.16172664 -344.88722 0 1951200 -344.88722 -344.88722 0.16647303 0.24421959 0.18954497 0.065654516 -344.88722 0 1951300 -344.88722 -344.88722 0.0048870415 0.00992374 1.3576614e-06 0.0047360268 -344.88722 0 1951400 -344.88722 -344.88722 -0.0022034838 0.00040356286 -0.0015810597 -0.0054329547 -344.88722 0 1951500 -344.88722 -344.88722 3.1753717e-08 -2.4735421e-05 -2.351179e-05 4.8342472e-05 -344.88722 0 1951507 -344.88722 -344.88722 3.2961753e-06 2.7668101e-06 3.7783248e-06 3.3433909e-06 -344.88722 0 Loop time of 16.3151 on 1 procs for 750 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -344.881507199 -344.887216307 -344.887216307 Force two-norm initial, final = 1.24364 8.29367e-09 Force max component initial, final = 1.12095 4.63292e-09 Final line search alpha, max atom move = 1 4.63292e-09 Iterations, force evaluations = 750 1500 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.017 | 14.017 | 14.017 | 0.0 | 85.92 Neigh | 0.97704 | 0.97704 | 0.97704 | 0.0 | 5.99 Comm | 0.41158 | 0.41158 | 0.41158 | 0.0 | 2.52 Output | 0.020753 | 0.020753 | 0.020753 | 0.0 | 0.13 Modify | 0.021913 | 0.021913 | 0.021913 | 0.0 | 0.13 Other | | 0.8666 | | | 5.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5886 ave 5886 max 5886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 36006 ave 36006 max 36006 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 36006 Ave neighs/atom = 310.397 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 : 1951507 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1951507 -344.98725 -344.98725 -163.39586 -211.77261 392.4636 -670.87858 -344.98725 0 1951600 -344.99043 -344.99043 -54.052539 -52.659346 -78.852313 -30.645957 -344.99043 0 1951700 -344.99046 -344.99046 0.88005276 1.6775485 1.4422983 -0.47968856 -344.99046 0 1951800 -344.99046 -344.99046 0.56897764 0.46186861 -0.01889231 1.2639566 -344.99046 0 1951900 -344.99046 -344.99046 0.040491612 0.34706338 -0.031603085 -0.19398546 -344.99046 0 1952000 -344.99046 -344.99046 -0.15076631 -0.40449714 -0.088968973 0.041167171 -344.99046 0 1952100 -344.99046 -344.99046 0.15125981 0.0099271804 0.25281517 0.19103709 -344.99046 0 1952200 -344.99046 -344.99046 -0.13631181 -0.10293365 0.0019753824 -0.30797715 -344.99046 0 1952300 -344.99046 -344.99046 0.0013159569 0.0026682517 -0.0039124386 0.0051920575 -344.99046 0 1952365 -344.99046 -344.99046 -0.0018782746 0.00021283603 0.0012499866 -0.0070976464 -344.99046 0 Loop time of 18.1876 on 1 procs for 858 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -344.987251539 -344.990456635 -344.990456635 Force two-norm initial, final = 1.01823 1.64102e-05 Force max component initial, final = 0.822779 8.70611e-06 Final line search alpha, max atom move = 1 8.70611e-06 Iterations, force evaluations = 858 1716 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.373 | 16.373 | 16.373 | 0.0 | 90.02 Neigh | 0.52384 | 0.52384 | 0.52384 | 0.0 | 2.88 Comm | 0.47902 | 0.47902 | 0.47902 | 0.0 | 2.63 Output | 0.00028753 | 0.00028753 | 0.00028753 | 0.0 | 0.00 Modify | 0.0018215 | 0.0018215 | 0.0018215 | 0.0 | 0.01 Other | | 0.8098 | | | 4.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5886 ave 5886 max 5886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 36054 ave 36054 max 36054 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 36054 Ave neighs/atom = 310.81 Neighbor list builds = 76 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 : 1952365 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1952365 -345.05101 -345.05101 -110.53742 -333.84561 429.84511 -427.61177 -345.05101 0 1952400 -345.05223 -345.05223 10.120351 7.9951386 3.0949601 19.270954 -345.05223 0 1952500 -345.05234 -345.05234 5.6796206 5.6895432 -7.3148032 18.664122 -345.05234 0 1952600 -345.05234 -345.05234 -1.0774009 -1.0144416 -0.4396515 -1.7781097 -345.05234 0 1952700 -345.05234 -345.05234 0.1054875 0.16779895 -0.1161595 0.26482306 -345.05234 0 1952800 -345.05234 -345.05234 -0.10867033 -0.071873703 -0.26611573 0.011978456 -345.05234 0 1952900 -345.05234 -345.05234 0.13111651 0.12243645 0.25052795 0.02038512 -345.05234 0 1953000 -345.05234 -345.05234 -0.47973505 -0.45321087 -0.58683726 -0.39915702 -345.05234 0 1953100 -345.05234 -345.05234 -0.050247476 -0.053728707 -0.023705805 -0.073307917 -345.05234 0 1953165 -345.05234 -345.05234 0.0077473899 -0.0068562085 0.0019822469 0.028116131 -345.05234 0 Loop time of 17.2924 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 = -345.051007427 -345.05234438 -345.05234438 Force two-norm initial, final = 0.862238 5.626e-05 Force max component initial, final = 0.527082 3.44799e-05 Final line search alpha, max atom move = 1 3.44799e-05 Iterations, force evaluations = 800 1600 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.425 | 15.425 | 15.425 | 0.0 | 89.20 Neigh | 0.73135 | 0.73135 | 0.73135 | 0.0 | 4.23 Comm | 0.36429 | 0.36429 | 0.36429 | 0.0 | 2.11 Output | 0.012099 | 0.012099 | 0.012099 | 0.0 | 0.07 Modify | 0.001693 | 0.001693 | 0.001693 | 0.0 | 0.01 Other | | 0.7581 | | | 4.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5886 ave 5886 max 5886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 36054 ave 36054 max 36054 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 36054 Ave neighs/atom = 310.81 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 : 1953165 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1953165 -345.0737 -345.0737 -23.238176 -435.28812 482.03076 -116.45717 -345.0737 0 1953200 -345.07405 -345.07405 -40.25665 -54.042861 -24.094 -42.633089 -345.07405 0 1953300 -345.07406 -345.07406 0.23741997 -1.368323 -0.39325831 2.4738412 -345.07406 0 1953400 -345.07406 -345.07406 -2.3004064 -0.35826157 -1.6344855 -4.9084721 -345.07406 0 1953500 -345.07406 -345.07406 0.0063347027 -0.11914813 -0.042803496 0.18095574 -345.07406 0 1953600 -345.07406 -345.07406 0.012830528 0.047498452 -0.1034264 0.094419537 -345.07406 0 1953700 -345.07406 -345.07406 0.024557726 0.037865883 0.025875901 0.0099313944 -345.07406 0 1953800 -345.07406 -345.07406 -0.00023573235 0.00025311128 0.00021829434 -0.0011786027 -345.07406 0 1953883 -345.07406 -345.07406 -9.7105716e-07 5.9575426e-07 -2.7366175e-06 -7.7230824e-07 -345.07406 0 Loop time of 15.0214 on 1 procs for 718 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -345.073702954 -345.074060428 -345.074060428 Force two-norm initial, final = 0.81113 6.66915e-08 Force max component initial, final = 0.591009 1.26328e-08 Final line search alpha, max atom move = 1 1.26328e-08 Iterations, force evaluations = 718 1436 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.684 | 13.684 | 13.684 | 0.0 | 91.10 Neigh | 0.29755 | 0.29755 | 0.29755 | 0.0 | 1.98 Comm | 0.34849 | 0.34849 | 0.34849 | 0.0 | 2.32 Output | 0.00028133 | 0.00028133 | 0.00028133 | 0.0 | 0.00 Modify | 0.03827 | 0.03827 | 0.03827 | 0.0 | 0.25 Other | | 0.6524 | | | 4.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5886 ave 5886 max 5886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 36054 ave 36054 max 36054 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 36054 Ave neighs/atom = 310.81 Neighbor list builds = 36 Dangerous builds = 20 All done Total wall time: 9:01:18 LAMMPS (11 Aug 2017) Lattice spacing in x,y,z = 4.07541 4.07541 4.07541 Created orthogonal box = (0 0 0) to (4.99134 2.88175 136.47) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 6.65511 5.7635 7.05881 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 = 10.667 ghost atom cutoff = 10.667 binsize = 5.33348, bins = 1 1 26 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) = 4.409 | 4.409 | 4.409 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 0 -343.3253 -343.3253 2775.905 -1882.7351 -1882.7351 12093.185 -343.3253 0 100 -344.15279 -344.15279 -80.155863 88.147194 -426.05769 97.442904 -344.15279 0 200 -344.16078 -344.16078 71.484543 48.023268 91.443861 74.9865 -344.16078 0 300 -344.1662 -344.1662 107.68141 107.90306 136.26151 78.879649 -344.1662 0 400 -344.68459 -344.68459 1510.5027 3697.6446 -3520.1998 4354.0635 -344.68459 0 500 -344.94814 -344.94814 -568.77034 -966.99762 -455.79633 -283.51708 -344.94814 0 600 -345.01955 -345.01955 234.2916 697.56818 203.09941 -197.79279 -345.01955 0 700 -345.04207 -345.04207 86.520502 197.23811 -16.495687 78.819081 -345.04207 0 800 -345.05649 -345.05649 45.706203 28.919412 -9.2392933 117.43849 -345.05649 0 900 -345.06736 -345.06736 271.01299 248.4261 593.05606 -28.443197 -345.06736 0 1000 -345.07067 -345.07067 11.168427 97.7877 -45.634317 -18.648102 -345.07067 0 1100 -345.07313 -345.07313 -10.971171 28.355855 -12.107437 -49.16193 -345.07313 0 1200 -345.07684 -345.07684 -870.66985 -594.80085 -932.84697 -1084.3617 -345.07684 0 1300 -345.08212 -345.08212 -43.867261 -43.692018 -26.852019 -61.057747 -345.08212 0 1400 -345.08706 -345.08706 -41.653298 -47.763251 -8.4761455 -68.720499 -345.08706 0 1500 -345.08762 -345.08762 10.544178 13.51271 30.323499 -12.203676 -345.08762 0 1600 -345.0879 -345.0879 -38.697053 -51.740024 -29.926409 -34.424725 -345.0879 0 1700 -345.08814 -345.08814 25.746895 14.022829 60.003966 3.2138899 -345.08814 0 1800 -345.08846 -345.08846 0.65577843 5.1553068 -8.2054775 5.017506 -345.08846 0 1900 -345.08855 -345.08855 -3.8735635 6.3243693 -14.723089 -3.221971 -345.08855 0 2000 -345.08857 -345.08857 3.5518834 5.5771862 -4.1586736 9.2371377 -345.08857 0 2100 -345.08857 -345.08857 -3.0503981 -3.067144 -4.1994619 -1.8845884 -345.08857 0 2200 -345.08858 -345.08858 -4.929712 -6.1318948 -4.5119323 -4.1453088 -345.08858 0 2300 -345.08858 -345.08858 -0.35804511 -0.59292886 -0.059088744 -0.42211772 -345.08858 0 2400 -345.08859 -345.08859 -1.4338405 -4.7482566 -4.9750066 5.4217417 -345.08859 0 2500 -345.08859 -345.08859 -0.13989379 -0.07853595 -0.2545739 -0.086571512 -345.08859 0 2600 -345.08859 -345.08859 1.0336173 1.0479283 0.50592232 1.5470011 -345.08859 0 2700 -345.08859 -345.08859 0.16962528 0.12498158 -0.096431289 0.48032555 -345.08859 0 2800 -345.08859 -345.08859 2.3946805 2.563642 3.4629681 1.1574315 -345.08859 0 2900 -345.08859 -345.08859 0.30140549 0.19541585 0.19441505 0.51438556 -345.08859 0 3000 -345.08859 -345.08859 -0.088761344 -0.13356133 -0.26876559 0.13604288 -345.08859 0 3100 -345.08859 -345.08859 -0.15801221 0.0098495264 -0.22318337 -0.26070278 -345.08859 0 3200 -345.08859 -345.08859 -0.074577532 -0.07615767 -0.067171726 -0.0804032 -345.08859 0 3274 -345.08859 -345.08859 0.00019574304 0.01877957 0.0041877323 -0.022380073 -345.08859 0 Loop time of 77.5098 on 1 procs for 3274 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.325296418 -345.088587225 -345.088587225 Force two-norm initial, final = 16.4263 6.41923e-05 Force max component initial, final = 14.8164 2.74418e-05 Final line search alpha, max atom move = 1 2.74418e-05 Iterations, force evaluations = 3274 6546 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 60.73 | 60.73 | 60.73 | 0.0 | 78.35 Neigh | 10.682 | 10.682 | 10.682 | 0.0 | 13.78 Comm | 2.2459 | 2.2459 | 2.2459 | 0.0 | 2.90 Output | 0.0012949 | 0.0012949 | 0.0012949 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 3.852 | | | 4.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5869 ave 5869 max 5869 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 36086 ave 36086 max 36086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 36086 Ave neighs/atom = 311.086 Neighbor list builds = 1605 Dangerous builds = 985 Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... 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 : 3274 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 3274 -343.3019 -343.3019 2532.5608 2396.1015 -6717.2062 11918.787 -343.3019 0 3300 -344.09674 -344.09674 -804.96939 -2573.0575 1909.1064 -1750.9571 -344.09674 0 3400 -344.91111 -344.91111 169.79857 2125.6405 -3068.5528 1452.308 -344.91111 0 3500 -345.05916 -345.05916 -111.4362 -576.48679 -196.44826 438.62646 -345.05916 0 3600 -345.06902 -345.06902 -100.05322 -132.36218 -62.452514 -105.34496 -345.06902 0 3700 -345.07143 -345.07143 -81.661213 1.5311766 -26.556019 -219.9588 -345.07143 0 3800 -345.07295 -345.07295 -7.0382015 -7.5229826 -32.293923 18.702302 -345.07295 0 3900 -345.07323 -345.07323 2.633972 -4.0321739 3.2484018 8.6856881 -345.07323 0 4000 -345.07354 -345.07354 -5.1436135 20.553196 5.360644 -41.34468 -345.07354 0 4100 -345.07372 -345.07372 -0.59067156 0.62247084 5.4308868 -7.8253723 -345.07372 0 4200 -345.0738 -345.0738 -4.9604064 -9.6121086 -11.658876 6.3897655 -345.0738 0 4300 -345.07422 -345.07422 1.0909237 -1.2842861 2.3631979 2.1938591 -345.07422 0 4400 -345.07422 -345.07422 -1.0313468 -4.9992738 -6.1958802 8.1011137 -345.07422 0 4500 -345.07423 -345.07423 0.52310304 1.5541741 1.8364344 -1.8212993 -345.07423 0 4600 -345.07423 -345.07423 -2.1944494 -1.9198348 -1.7155977 -2.9479157 -345.07423 0 4700 -345.07423 -345.07423 -0.55983337 -0.40396793 -0.36214769 -0.91338448 -345.07423 0 4800 -345.07423 -345.07423 1.7140963 7.1061524 1.5209949 -3.4848584 -345.07423 0 4900 -345.07424 -345.07424 -1.8723693 2.657903 1.0856298 -9.3606408 -345.07424 0 5000 -345.07425 -345.07425 1.3394408 2.1942372 2.4116094 -0.58752398 -345.07425 0 5100 -345.07425 -345.07425 -0.27745015 -0.48552411 -0.16490344 -0.1819229 -345.07425 0 5200 -345.07425 -345.07425 -0.15206843 -0.081939471 -0.037784357 -0.33648147 -345.07425 0 5300 -345.07425 -345.07425 0.0040811474 0.007533421 -0.0031515761 0.0078615974 -345.07425 0 5400 -345.07425 -345.07425 -0.14831641 -0.1425872 -0.1908141 -0.11154795 -345.07425 0 5500 -345.07425 -345.07425 0.07005134 -0.0070818334 -0.035784044 0.2530199 -345.07425 0 5600 -345.07425 -345.07425 0.030383387 0.12323428 0.14987982 -0.18196395 -345.07425 0 5657 -345.07425 -345.07425 0.0069863431 -6.1463094e-05 -0.0055493207 0.026569813 -345.07425 0 Loop time of 54.806 on 1 procs for 2383 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.301898327 -345.074246103 -345.074246103 Force two-norm initial, final = 18.1202 4.42933e-05 Force max component initial, final = 14.6203 3.25732e-05 Final line search alpha, max atom move = 1 3.25732e-05 Iterations, force evaluations = 2383 4766 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 45.631 | 45.631 | 45.631 | 0.0 | 83.26 Neigh | 5.1748 | 5.1748 | 5.1748 | 0.0 | 9.44 Comm | 1.4109 | 1.4109 | 1.4109 | 0.0 | 2.57 Output | 0.00094962 | 0.00094962 | 0.00094962 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 2.588 | | | 4.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5886 ave 5886 max 5886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 36054 ave 36054 max 36054 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 36054 Ave neighs/atom = 310.81 Neighbor list builds = 808 Dangerous builds = 469 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 5657 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5657 -345.07379 -345.07379 -1.3383126 -84.271798 77.842144 2.4147163 -345.07379 0 5700 -345.0738 -345.0738 -0.4044818 0.21102855 -0.3748415 -1.0496325 -345.0738 0 5800 -345.0738 -345.0738 0.13917737 0.018633248 0.17798498 0.22091388 -345.0738 0 5900 -345.0738 -345.0738 0.0027177554 -0.0093066688 0.0091060309 0.0083539042 -345.0738 0 6000 -345.0738 -345.0738 -0.0012549475 -0.00073794927 -0.0030305089 3.6155371e-06 -345.0738 0 6010 -345.0738 -345.0738 4.4444767e-05 -4.5084853e-06 -0.001631302 0.0017691448 -345.0738 0 Loop time of 7.30257 on 1 procs for 353 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -345.073788878 -345.073795613 -345.073795613 Force two-norm initial, final = 0.140743 3.00612e-06 Force max component initial, final = 0.103322 2.16906e-06 Final line search alpha, max atom move = 1 2.16906e-06 Iterations, force evaluations = 353 706 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.6278 | 6.6278 | 6.6278 | 0.0 | 90.76 Neigh | 0.022792 | 0.022792 | 0.022792 | 0.0 | 0.31 Comm | 0.15241 | 0.15241 | 0.15241 | 0.0 | 2.09 Output | 0.0001688 | 0.0001688 | 0.0001688 | 0.0 | 0.00 Modify | 0.00071216 | 0.00071216 | 0.00071216 | 0.0 | 0.01 Other | | 0.4987 | | | 6.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5886 ave 5886 max 5886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 36054 ave 36054 max 36054 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 36054 Ave neighs/atom = 310.81 Neighbor list builds = 2 Dangerous builds = 1 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 6010 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6010 -345.07249 -345.07249 -6.438346 -80.060992 76.930587 -16.184633 -345.07249 0 6100 -345.0725 -345.0725 0.65022216 0.5816396 0.42464005 0.94438683 -345.0725 0 6200 -345.0725 -345.0725 0.23464053 -0.087552468 0.61435756 0.17711651 -345.0725 0 6300 -345.0725 -345.0725 0.1226284 0.2166047 0.17839434 -0.027113823 -345.0725 0 6400 -345.0725 -345.0725 -0.45711276 -0.63377215 -0.20540726 -0.53215887 -345.0725 0 6500 -345.0725 -345.0725 -0.00030599204 0.0011295153 -4.5341461e-05 -0.00200215 -345.0725 0 6600 -345.0725 -345.0725 2.6256658e-05 0.001235834 0.00058062984 -0.0017376939 -345.0725 0 6700 -345.0725 -345.0725 0.00012782347 9.2485433e-05 0.000212269 7.8715961e-05 -345.0725 0 6800 -345.0725 -345.0725 4.9583084e-07 5.6432653e-07 4.8423564e-07 4.3893034e-07 -345.0725 0 6900 -345.0725 -345.0725 -1.4683883e-09 1.1438054e-09 -6.7131413e-10 -4.8776562e-09 -345.0725 0 7000 -345.0725 -345.0725 7.2074161e-10 -8.4082612e-10 1.3305946e-09 1.6724564e-09 -345.0725 0 7002 -345.0725 -345.0725 -6.6239239e-10 6.7204152e-09 -3.8262183e-09 -4.881374e-09 -345.0725 0 Loop time of 20.3723 on 1 procs for 992 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -345.07249422 -345.07250358 -345.07250358 Force two-norm initial, final = 0.137697 1.16137e-11 Force max component initial, final = 0.0981589 8.23999e-12 Final line search alpha, max atom move = 1 8.23999e-12 Iterations, force evaluations = 992 1984 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.749 | 18.749 | 18.749 | 0.0 | 92.03 Neigh | 0.070194 | 0.070194 | 0.070194 | 0.0 | 0.34 Comm | 0.42007 | 0.42007 | 0.42007 | 0.0 | 2.06 Output | 0.00042224 | 0.00042224 | 0.00042224 | 0.0 | 0.00 Modify | 0.018258 | 0.018258 | 0.018258 | 0.0 | 0.09 Other | | 1.114 | | | 5.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5886 ave 5886 max 5886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 36054 ave 36054 max 36054 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 36054 Ave neighs/atom = 310.81 Neighbor list builds = 8 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 7002 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7002 -345.07041 -345.07041 -5.2027793 -96.402862 74.612349 6.1821749 -345.07041 0 7100 -345.07042 -345.07042 0.059742655 -0.066677593 -0.097930649 0.34383621 -345.07042 0 7200 -345.07042 -345.07042 0.046169465 0.20853615 0.25763161 -0.32765936 -345.07042 0 7300 -345.07042 -345.07042 -0.026576933 -0.13847136 -0.22318299 0.28192355 -345.07042 0 7400 -345.07042 -345.07042 0.013920215 0.13260576 0.020037279 -0.11088239 -345.07042 0 7500 -345.07042 -345.07042 0.00026355477 -0.0093070363 0.0079004346 0.002197266 -345.07042 0 7545 -345.07042 -345.07042 0.0020237964 -0.015445662 0.0033627516 0.018154299 -345.07042 0 Loop time of 11.0042 on 1 procs for 543 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -345.070410001 -345.070418606 -345.070418606 Force two-norm initial, final = 0.149777 3.14301e-05 Force max component initial, final = 0.118194 2.22577e-05 Final line search alpha, max atom move = 1 2.22577e-05 Iterations, force evaluations = 543 1086 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.313 | 10.313 | 10.313 | 0.0 | 93.72 Neigh | 0.018574 | 0.018574 | 0.018574 | 0.0 | 0.17 Comm | 0.23705 | 0.23705 | 0.23705 | 0.0 | 2.15 Output | 0.00017715 | 0.00017715 | 0.00017715 | 0.0 | 0.00 Modify | 0.0010624 | 0.0010624 | 0.0010624 | 0.0 | 0.01 Other | | 0.434 | | | 3.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5886 ave 5886 max 5886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 36054 ave 36054 max 36054 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 36054 Ave neighs/atom = 310.81 Neighbor list builds = 2 Dangerous builds = 1 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 7545 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7545 -345.06754 -345.06754 -1.7883098 -88.664907 77.21699 6.0829878 -345.06754 0 7600 -345.06755 -345.06755 -1.3022729 -0.45181569 -1.7306852 -1.7243179 -345.06755 0 7700 -345.06755 -345.06755 0.049145718 -0.59855596 -0.5956048 1.3415979 -345.06755 0 7800 -345.06755 -345.06755 0.0040681861 0.014530281 0.016952168 -0.019277891 -345.06755 0 7900 -345.06755 -345.06755 0.0013006059 0.00094874582 0.0015373727 0.0014156991 -345.06755 0 8000 -345.06755 -345.06755 3.2656073e-06 4.2962888e-06 4.6472608e-06 8.5327227e-07 -345.06755 0 8100 -345.06755 -345.06755 2.9678271e-09 3.3837224e-09 3.6011937e-09 1.9185651e-09 -345.06755 0 8164 -345.06755 -345.06755 -2.8170851e-09 1.1241843e-09 -3.8372796e-09 -5.7381601e-09 -345.06755 0 Loop time of 12.7332 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 = -345.067540265 -345.067549371 -345.067549371 Force two-norm initial, final = 0.144545 1.08306e-11 Force max component initial, final = 0.108707 7.03516e-12 Final line search alpha, max atom move = 1 7.03516e-12 Iterations, force evaluations = 619 1238 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.725 | 11.725 | 11.725 | 0.0 | 92.08 Neigh | 0.024934 | 0.024934 | 0.024934 | 0.0 | 0.20 Comm | 0.25437 | 0.25437 | 0.25437 | 0.0 | 2.00 Output | 0.00023699 | 0.00023699 | 0.00023699 | 0.0 | 0.00 Modify | 0.042122 | 0.042122 | 0.042122 | 0.0 | 0.33 Other | | 0.6865 | | | 5.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5886 ave 5886 max 5886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 36054 ave 36054 max 36054 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 36054 Ave neighs/atom = 310.81 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 : 8164 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8164 -345.06393 -345.06393 10.137033 -79.996193 85.709256 24.698035 -345.06393 0 8200 -345.06394 -345.06394 -1.0519982 -0.65821627 -1.5351709 -0.96260746 -345.06394 0 8300 -345.06394 -345.06394 -0.059488954 0.056690877 -0.081501995 -0.15365574 -345.06394 0 8400 -345.06394 -345.06394 -0.15928342 -0.48158028 -0.17544366 0.17917367 -345.06394 0 8500 -345.06394 -345.06394 0.11277505 0.10136617 0.12403061 0.11292836 -345.06394 0 8560 -345.06394 -345.06394 -0.00010149198 -0.0017803864 -0.0012372488 0.0027131592 -345.06394 0 Loop time of 8.23925 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 = -345.063925204 -345.063935907 -345.063935907 Force two-norm initial, final = 0.147211 5.95274e-06 Force max component initial, final = 0.105083 3.32642e-06 Final line search alpha, max atom move = 1 3.32642e-06 Iterations, force evaluations = 396 792 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.6549 | 7.6549 | 7.6549 | 0.0 | 92.91 Neigh | 0.047847 | 0.047847 | 0.047847 | 0.0 | 0.58 Comm | 0.10666 | 0.10666 | 0.10666 | 0.0 | 1.29 Output | 0.020498 | 0.020498 | 0.020498 | 0.0 | 0.25 Modify | 0.00079298 | 0.00079298 | 0.00079298 | 0.0 | 0.01 Other | | 0.4085 | | | 4.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5886 ave 5886 max 5886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 36054 ave 36054 max 36054 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 36054 Ave neighs/atom = 310.81 Neighbor list builds = 6 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 8560 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8560 -345.05963 -345.05963 15.517504 -72.00514 82.638405 35.919246 -345.05963 0 8600 -345.05964 -345.05964 1.479714 5.3876971 -0.41829212 -0.53026304 -345.05964 0 8700 -345.05964 -345.05964 -0.71237633 -0.92133825 -0.60715036 -0.60864039 -345.05964 0 8800 -345.05964 -345.05964 -0.034430097 -0.39938389 -0.085484101 0.38157771 -345.05964 0 8900 -345.05964 -345.05964 -0.28560628 -0.148871 -0.10908051 -0.59886733 -345.05964 0 9000 -345.05964 -345.05964 -0.0089829799 -0.012842506 -0.003648017 -0.010458417 -345.05964 0 9100 -345.05964 -345.05964 0.0011638501 0.014110149 0.00028800001 -0.010906598 -345.05964 0 9200 -345.05964 -345.05964 0.0010241427 0.0016091236 0.00019337639 0.001269928 -345.05964 0 9237 -345.05964 -345.05964 0.00011896335 -2.765181e-05 0.0001460787 0.00023846316 -345.05964 0 Loop time of 13.9571 on 1 procs for 677 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -345.059626015 -345.059638713 -345.059638713 Force two-norm initial, final = 0.141885 4.33617e-07 Force max component initial, final = 0.101319 2.92367e-07 Final line search alpha, max atom move = 1 2.92367e-07 Iterations, force evaluations = 677 1354 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.954 | 12.954 | 12.954 | 0.0 | 92.81 Neigh | 0.052109 | 0.052109 | 0.052109 | 0.0 | 0.37 Comm | 0.28227 | 0.28227 | 0.28227 | 0.0 | 2.02 Output | 0.020676 | 0.020676 | 0.020676 | 0.0 | 0.15 Modify | 0.0014236 | 0.0014236 | 0.0014236 | 0.0 | 0.01 Other | | 0.647 | | | 4.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5886 ave 5886 max 5886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 36054 ave 36054 max 36054 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 36054 Ave neighs/atom = 310.81 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 : 9237 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9237 -345.05467 -345.05467 16.592419 -83.871632 93.388617 40.260272 -345.05467 0 9300 -345.05469 -345.05469 -0.88133427 -0.70938937 -0.88139452 -1.0532189 -345.05469 0 9400 -345.05469 -345.05469 -0.025170032 0.0073578062 -0.081868919 -0.00099898396 -345.05469 0 9500 -345.05469 -345.05469 -0.020495836 -0.028672672 -0.0089429685 -0.023871866 -345.05469 0 9600 -345.05469 -345.05469 0.00051795897 -0.0016976834 0.002834156 0.00041740434 -345.05469 0 9700 -345.05469 -345.05469 -1.101142e-06 -1.6176531e-06 -1.8353116e-06 1.4953857e-07 -345.05469 0 9793 -345.05469 -345.05469 4.4251579e-08 2.4332537e-09 3.8169265e-08 9.2152217e-08 -345.05469 0 Loop time of 11.5106 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 = -345.054670517 -345.054687621 -345.054687621 Force two-norm initial, final = 0.162171 1.25905e-10 Force max component initial, final = 0.114501 1.12984e-10 Final line search alpha, max atom move = 1 1.12984e-10 Iterations, force evaluations = 556 1112 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.684 | 10.684 | 10.684 | 0.0 | 92.82 Neigh | 0.066172 | 0.066172 | 0.066172 | 0.0 | 0.57 Comm | 0.21413 | 0.21413 | 0.21413 | 0.0 | 1.86 Output | 0.00020194 | 0.00020194 | 0.00020194 | 0.0 | 0.00 Modify | 0.0011189 | 0.0011189 | 0.0011189 | 0.0 | 0.01 Other | | 0.5449 | | | 4.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5895 ave 5895 max 5895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 36054 ave 36054 max 36054 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 36054 Ave neighs/atom = 310.81 Neighbor list builds = 8 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 9793 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9793 -345.04912 -345.04912 15.415854 -78.028363 74.902208 49.373716 -345.04912 0 9800 -345.04913 -345.04913 -3.3334938 -0.46351907 -8.5043719 -1.0325904 -345.04913 0 9900 -345.04914 -345.04914 0.31428549 -1.126761 1.8151589 0.25445855 -345.04914 0 10000 -345.04914 -345.04914 0.062247288 0.056561977 0.052752344 0.077427543 -345.04914 0 10069 -345.04914 -345.04914 0.056871076 0.066262524 0.059386446 0.044964257 -345.04914 0 Loop time of 5.69833 on 1 procs for 276 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 = -345.049119813 -345.049136961 -345.049136961 Force two-norm initial, final = 0.146482 0.000122733 Force max component initial, final = 0.0956694 8.12496e-05 Final line search alpha, max atom move = 1 8.12496e-05 Iterations, force evaluations = 276 552 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.1345 | 5.1345 | 5.1345 | 0.0 | 90.11 Neigh | 0.025543 | 0.025543 | 0.025543 | 0.0 | 0.45 Comm | 0.15613 | 0.15613 | 0.15613 | 0.0 | 2.74 Output | 0.00010204 | 0.00010204 | 0.00010204 | 0.0 | 0.00 Modify | 0.00057101 | 0.00057101 | 0.00057101 | 0.0 | 0.01 Other | | 0.3815 | | | 6.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5886 ave 5886 max 5886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 36054 ave 36054 max 36054 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 36054 Ave neighs/atom = 310.81 Neighbor list builds = 8 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 10069 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10069 -345.043 -345.043 22.844379 -81.193664 83.781691 65.945109 -345.043 0 10100 -345.04302 -345.04302 -2.7359811 -2.0836793 -1.8279461 -4.296318 -345.04302 0 10200 -345.04302 -345.04302 0.17570838 0.47089743 -0.34217514 0.39840283 -345.04302 0 10300 -345.04302 -345.04302 0.39326787 0.50097199 0.60403402 0.074797597 -345.04302 0 10400 -345.04302 -345.04302 -0.17599631 -0.245377 -0.22940085 -0.05321109 -345.04302 0 10500 -345.04302 -345.04302 0.071209663 0.086474347 0.045993748 0.081160893 -345.04302 0 10600 -345.04302 -345.04302 0.0022125389 0.001774681 0.0039592556 0.00090368002 -345.04302 0 10700 -345.04302 -345.04302 0.00012182035 0.00012209951 0.00013328931 0.00011007222 -345.04302 0 10710 -345.04302 -345.04302 -6.5831194e-05 -0.0011265014 -4.6819922e-05 0.00097582769 -345.04302 0 Loop time of 13.392 on 1 procs for 641 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -345.042998662 -345.043022702 -345.043022702 Force two-norm initial, final = 0.165119 1.84551e-06 Force max component initial, final = 0.102725 1.38133e-06 Final line search alpha, max atom move = 1 1.38133e-06 Iterations, force evaluations = 641 1282 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.399 | 12.399 | 12.399 | 0.0 | 92.58 Neigh | 0.11214 | 0.11214 | 0.11214 | 0.0 | 0.84 Comm | 0.28137 | 0.28137 | 0.28137 | 0.0 | 2.10 Output | 0.00026417 | 0.00026417 | 0.00026417 | 0.0 | 0.00 Modify | 0.0013247 | 0.0013247 | 0.0013247 | 0.0 | 0.01 Other | | 0.5981 | | | 4.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5886 ave 5886 max 5886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 36054 ave 36054 max 36054 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 36054 Ave neighs/atom = 310.81 Neighbor list builds = 12 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 10710 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10710 -345.03638 -345.03638 10.75488 -84.491086 73.179447 43.576279 -345.03638 0 10800 -345.03639 -345.03639 -2.9033941 -2.2404177 -4.7662289 -1.7035358 -345.03639 0 10900 -345.03639 -345.03639 -0.12413752 -0.20295716 -0.095678433 -0.073776956 -345.03639 0 11000 -345.03639 -345.03639 0.03371405 0.12453424 0.12836525 -0.15175733 -345.03639 0 11100 -345.03639 -345.03639 -0.0019123956 0.0098164263 -0.015589819 3.6205909e-05 -345.03639 0 11196 -345.03639 -345.03639 -9.5533875e-05 -0.00018265683 -0.00020615035 0.00010220556 -345.03639 0 Loop time of 9.99339 on 1 procs for 486 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -345.036375926 -345.036394607 -345.036394607 Force two-norm initial, final = 0.148011 3.63582e-07 Force max component initial, final = 0.103597 2.52757e-07 Final line search alpha, max atom move = 1 2.52757e-07 Iterations, force evaluations = 486 972 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.0912 | 9.0912 | 9.0912 | 0.0 | 90.97 Neigh | 0.095084 | 0.095084 | 0.095084 | 0.0 | 0.95 Comm | 0.18968 | 0.18968 | 0.18968 | 0.0 | 1.90 Output | 0.00017095 | 0.00017095 | 0.00017095 | 0.0 | 0.00 Modify | 0.00098348 | 0.00098348 | 0.00098348 | 0.0 | 0.01 Other | | 0.6162 | | | 6.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5886 ave 5886 max 5886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 36054 ave 36054 max 36054 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 36054 Ave neighs/atom = 310.81 Neighbor list builds = 12 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 11196 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11196 -345.02926 -345.02926 11.57946 -84.294775 72.270555 46.7626 -345.02926 0 11200 -345.02927 -345.02927 -17.610703 -44.747026 18.00387 -26.088951 -345.02927 0 11300 -345.02928 -345.02928 0.0048011407 -0.78940005 -0.56701455 1.370818 -345.02928 0 11400 -345.02928 -345.02928 -0.035563279 -0.27664706 -0.062901721 0.23285895 -345.02928 0 11500 -345.02928 -345.02928 0.0011834984 0.0022928624 0.0033987862 -0.0021411534 -345.02928 0 11524 -345.02928 -345.02928 -0.0063017326 0.015986468 -0.00585775 -0.029033916 -345.02928 0 Loop time of 6.80219 on 1 procs for 328 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -345.029259047 -345.029279491 -345.029279491 Force two-norm initial, final = 0.148762 4.15242e-05 Force max component initial, final = 0.103357 3.55993e-05 Final line search alpha, max atom move = 1 3.55993e-05 Iterations, force evaluations = 328 656 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.1685 | 6.1685 | 6.1685 | 0.0 | 90.68 Neigh | 0.049729 | 0.049729 | 0.049729 | 0.0 | 0.73 Comm | 0.061674 | 0.061674 | 0.061674 | 0.0 | 0.91 Output | 0.00014091 | 0.00014091 | 0.00014091 | 0.0 | 0.00 Modify | 0.00067782 | 0.00067782 | 0.00067782 | 0.0 | 0.01 Other | | 0.5214 | | | 7.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5878 ave 5878 max 5878 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 36054 ave 36054 max 36054 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 36054 Ave neighs/atom = 310.81 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 : 11524 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11524 -345.0217 -345.0217 12.322805 -83.927301 71.273947 49.621769 -345.0217 0 11600 -345.02172 -345.02172 -1.031525 2.4492583 -2.8554381 -2.6883951 -345.02172 0 11700 -345.02173 -345.02173 0.50295213 0.6739314 0.6147692 0.22015579 -345.02173 0 11800 -345.02173 -345.02173 0.034865375 0.0090363041 0.031505238 0.064054584 -345.02173 0 11900 -345.02173 -345.02173 2.0231629e-05 0.00098695043 -0.00091613551 -1.0120027e-05 -345.02173 0 11975 -345.02173 -345.02173 -1.598848e-06 -9.6330569e-07 -1.0663e-06 -2.7669383e-06 -345.02173 0 Loop time of 9.52622 on 1 procs for 451 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -345.021701753 -345.021725309 -345.021725309 Force two-norm initial, final = 0.149244 7.01283e-08 Force max component initial, final = 0.102908 1.58416e-08 Final line search alpha, max atom move = 1 1.58416e-08 Iterations, force evaluations = 451 902 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.6027 | 8.6027 | 8.6027 | 0.0 | 90.31 Neigh | 0.15043 | 0.15043 | 0.15043 | 0.0 | 1.58 Comm | 0.22589 | 0.22589 | 0.22589 | 0.0 | 2.37 Output | 0.00014687 | 0.00014687 | 0.00014687 | 0.0 | 0.00 Modify | 0.00094414 | 0.00094414 | 0.00094414 | 0.0 | 0.01 Other | | 0.5461 | | | 5.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5887 ave 5887 max 5887 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 36054 ave 36054 max 36054 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 36054 Ave neighs/atom = 310.81 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 : 11975 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11975 -345.01376 -345.01376 12.9779 -83.400711 70.134886 52.199527 -345.01376 0 12000 -345.01378 -345.01378 -1.6104808 -2.5680179 1.852581 -4.1160056 -345.01378 0 12100 -345.01379 -345.01379 0.046722163 0.14895215 0.0016534041 -0.010439066 -345.01379 0 12200 -345.01379 -345.01379 -0.041566167 -0.0098090185 -0.025315939 -0.089573544 -345.01379 0 12300 -345.01379 -345.01379 0.072697123 0.070311041 0.015574835 0.13220549 -345.01379 0 12400 -345.01379 -345.01379 0.0007276137 0.00018464281 0.0030737786 -0.0010755803 -345.01379 0 12500 -345.01379 -345.01379 -1.5739709e-08 -2.4175374e-08 -1.5001377e-09 -2.1543616e-08 -345.01379 0 12549 -345.01379 -345.01379 -2.0085363e-08 -7.011849e-09 -2.2644258e-08 -3.0599983e-08 -345.01379 0 Loop time of 11.8728 on 1 procs for 574 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -345.013762207 -345.013785857 -345.013785857 Force two-norm initial, final = 0.149428 6.36707e-11 Force max component initial, final = 0.102264 3.75207e-11 Final line search alpha, max atom move = 1 3.75207e-11 Iterations, force evaluations = 574 1148 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.031 | 11.031 | 11.031 | 0.0 | 92.91 Neigh | 0.077307 | 0.077307 | 0.077307 | 0.0 | 0.65 Comm | 0.13009 | 0.13009 | 0.13009 | 0.0 | 1.10 Output | 0.00020456 | 0.00020456 | 0.00020456 | 0.0 | 0.00 Modify | 0.021535 | 0.021535 | 0.021535 | 0.0 | 0.18 Other | | 0.6131 | | | 5.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5878 ave 5878 max 5878 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 36054 ave 36054 max 36054 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 36054 Ave neighs/atom = 310.81 Neighbor list builds = 14 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 12549 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12549 -345.00547 -345.00547 13.577957 -82.750063 68.98871 54.495223 -345.00547 0 12600 -345.0055 -345.0055 -0.40173046 -0.1368588 -0.50205649 -0.56627609 -345.0055 0 12700 -345.0055 -345.0055 0.0095636239 -0.061951167 -0.050066151 0.14070819 -345.0055 0 12800 -345.0055 -345.0055 -0.00034502978 -0.0016687847 0.0015961893 -0.0009624939 -345.0055 0 12900 -345.0055 -345.0055 -0.00040693388 -0.00052160509 -0.00020235524 -0.00049684131 -345.0055 0 12960 -345.0055 -345.0055 1.3534778e-05 -9.6712589e-05 0.00012738352 9.9334002e-06 -345.0055 0 Loop time of 8.52702 on 1 procs for 411 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -345.005472978 -345.005498042 -345.005498042 Force two-norm initial, final = 0.149424 2.01786e-07 Force max component initial, final = 0.101468 1.56192e-07 Final line search alpha, max atom move = 1 1.56192e-07 Iterations, force evaluations = 411 822 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.7862 | 7.7862 | 7.7862 | 0.0 | 91.31 Neigh | 0.12313 | 0.12313 | 0.12313 | 0.0 | 1.44 Comm | 0.16505 | 0.16505 | 0.16505 | 0.0 | 1.94 Output | 0.00014496 | 0.00014496 | 0.00014496 | 0.0 | 0.00 Modify | 0.00082111 | 0.00082111 | 0.00082111 | 0.0 | 0.01 Other | | 0.4516 | | | 5.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5878 ave 5878 max 5878 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 36054 ave 36054 max 36054 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 36054 Ave neighs/atom = 310.81 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 : 12960 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12960 -344.99688 -344.99688 14.10456 -81.956557 67.770106 56.50013 -344.99688 0 13000 -344.99691 -344.99691 0.37782247 -0.051443995 -0.055813169 1.2407246 -344.99691 0 13100 -344.99691 -344.99691 -0.12796596 -0.32209885 -0.21889015 0.15709112 -344.99691 0 13200 -344.99691 -344.99691 0.030584407 0.028824545 0.066214297 -0.0032856215 -344.99691 0 13300 -344.99691 -344.99691 0.0037039989 -0.0014788914 -8.7368582e-06 0.012599625 -344.99691 0 13400 -344.99691 -344.99691 -3.21902e-06 5.842239e-05 -1.1105312e-05 -5.6974138e-05 -344.99691 0 13408 -344.99691 -344.99691 4.1241369e-06 1.7452023e-06 8.9921479e-06 1.6350605e-06 -344.99691 0 Loop time of 9.35086 on 1 procs for 448 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -344.996880624 -344.996906934 -344.996906934 Force two-norm initial, final = 0.149146 2.83039e-08 Force max component initial, final = 0.100496 1.10259e-08 Final line search alpha, max atom move = 0.5 5.51297e-09 Iterations, force evaluations = 448 896 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.6049 | 8.6049 | 8.6049 | 0.0 | 92.02 Neigh | 0.077262 | 0.077262 | 0.077262 | 0.0 | 0.83 Comm | 0.14703 | 0.14703 | 0.14703 | 0.0 | 1.57 Output | 0.00020695 | 0.00020695 | 0.00020695 | 0.0 | 0.00 Modify | 0.00092411 | 0.00092411 | 0.00092411 | 0.0 | 0.01 Other | | 0.5206 | | | 5.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5886 ave 5886 max 5886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 36054 ave 36054 max 36054 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 36054 Ave neighs/atom = 310.81 Neighbor list builds = 14 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 13408 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 13408 -344.98803 -344.98803 14.558684 -81.02467 66.482041 58.218682 -344.98803 0 13500 -344.98806 -344.98806 -3.6015837 -4.335729 -5.2329588 -1.2360632 -344.98806 0 13600 -344.98806 -344.98806 -0.0051167236 0.0016739684 -0.00042948757 -0.016594652 -344.98806 0 13700 -344.98806 -344.98806 -0.0036165626 -0.0077009971 -0.0013559597 -0.0017927312 -344.98806 0 13800 -344.98806 -344.98806 2.7404636e-07 -1.3272164e-06 -1.360548e-06 3.5099034e-06 -344.98806 0 13900 -344.98806 -344.98806 6.5834584e-08 6.2580279e-08 9.8304916e-08 3.6618557e-08 -344.98806 0 13953 -344.98806 -344.98806 -3.4196294e-09 -7.6062425e-09 -6.9027407e-09 4.2500949e-09 -344.98806 0 Loop time of 11.412 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 = -344.988029455 -344.988056831 -344.988056831 Force two-norm initial, final = 0.148589 1.91823e-11 Force max component initial, final = 0.0993549 9.32767e-12 Final line search alpha, max atom move = 1 9.32767e-12 Iterations, force evaluations = 545 1090 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.415 | 10.415 | 10.415 | 0.0 | 91.27 Neigh | 0.21735 | 0.21735 | 0.21735 | 0.0 | 1.90 Comm | 0.25568 | 0.25568 | 0.25568 | 0.0 | 2.24 Output | 0.00019193 | 0.00019193 | 0.00019193 | 0.0 | 0.00 Modify | 0.0011203 | 0.0011203 | 0.0011203 | 0.0 | 0.01 Other | | 0.5223 | | | 4.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5886 ave 5886 max 5886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 36054 ave 36054 max 36054 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 36054 Ave neighs/atom = 310.81 Neighbor list builds = 22 Dangerous builds = 12 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 13953 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 13953 -344.97896 -344.97896 14.941577 -79.959615 65.128229 59.656118 -344.97896 0 14000 -344.97899 -344.97899 -3.6134005 -4.0582142 -4.8554445 -1.9265427 -344.97899 0 14100 -344.97899 -344.97899 1.1496887 1.7007043 0.96498415 0.78337765 -344.97899 0 14200 -344.97899 -344.97899 0.0099460355 0.018977841 0.041903841 -0.031043575 -344.97899 0 14300 -344.97899 -344.97899 0.0041987812 -0.021872574 0.0089032432 0.025565674 -344.97899 0 14400 -344.97899 -344.97899 6.2426706e-05 0.0018786017 -8.109961e-05 -0.001610222 -344.97899 0 14500 -344.97899 -344.97899 2.157623e-05 -0.00014382347 0.00017051797 3.8034193e-05 -344.97899 0 14588 -344.97899 -344.97899 8.0650963e-09 1.2778089e-07 -6.6128284e-10 -1.0292432e-07 -344.97899 0 Loop time of 13.1869 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 = -344.97896288 -344.978991125 -344.978991125 Force two-norm initial, final = 0.14775 9.2139e-10 Force max component initial, final = 0.0980503 2.0775e-10 Final line search alpha, max atom move = 1 2.0775e-10 Iterations, force evaluations = 635 1270 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.118 | 12.118 | 12.118 | 0.0 | 91.89 Neigh | 0.054812 | 0.054812 | 0.054812 | 0.0 | 0.42 Comm | 0.21569 | 0.21569 | 0.21569 | 0.0 | 1.64 Output | 0.00022602 | 0.00022602 | 0.00022602 | 0.0 | 0.00 Modify | 0.021747 | 0.021747 | 0.021747 | 0.0 | 0.16 Other | | 0.7767 | | | 5.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5887 ave 5887 max 5887 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 36030 ave 36030 max 36030 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 36030 Ave neighs/atom = 310.603 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 : 14588 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 14588 -344.96972 -344.96972 15.254642 -78.766319 63.711922 60.818324 -344.96972 0 14600 -344.96975 -344.96975 3.6390153 5.0076986 -0.051511194 5.9608586 -344.96975 0 14700 -344.96975 -344.96975 1.7341466 2.9947779 0.95301759 1.2546443 -344.96975 0 14800 -344.96975 -344.96975 0.096982241 0.30211072 0.15783668 -0.16900068 -344.96975 0 14900 -344.96975 -344.96975 0.028255704 0.029281088 0.015639727 0.039846297 -344.96975 0 15000 -344.96975 -344.96975 -0.041248131 -0.05260695 -0.039100335 -0.032037107 -344.96975 0 15100 -344.96975 -344.96975 0.01237896 0.014574808 0.008996635 0.013565438 -344.96975 0 15186 -344.96975 -344.96975 0.00058509545 -0.0061113531 0.0033959996 0.0044706399 -344.96975 0 Loop time of 12.4616 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 = -344.969723288 -344.969752199 -344.969752199 Force two-norm initial, final = 0.146628 2.01394e-05 Force max component initial, final = 0.0965884 7.49467e-06 Final line search alpha, max atom move = 1 7.49467e-06 Iterations, force evaluations = 598 1196 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.512 | 11.512 | 11.512 | 0.0 | 92.38 Neigh | 0.091918 | 0.091918 | 0.091918 | 0.0 | 0.74 Comm | 0.09136 | 0.09136 | 0.09136 | 0.0 | 0.73 Output | 0.00023937 | 0.00023937 | 0.00023937 | 0.0 | 0.00 Modify | 0.0012224 | 0.0012224 | 0.0012224 | 0.0 | 0.01 Other | | 0.7649 | | | 6.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5887 ave 5887 max 5887 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 36022 ave 36022 max 36022 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 36022 Ave neighs/atom = 310.534 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 : 15186 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 15186 -344.96035 -344.96035 15.500051 -77.456115 62.23993 61.716337 -344.96035 0 15200 -344.96038 -344.96038 -6.6138107 3.5551854 0.075343014 -23.47196 -344.96038 0 15300 -344.96038 -344.96038 -0.053291556 -0.33468401 0.12140392 0.053405424 -344.96038 0 15400 -344.96038 -344.96038 0.12396432 -0.13514212 0.51576584 -0.0087307617 -344.96038 0 15500 -344.96038 -344.96038 -0.10117317 -0.0970251 0.014241566 -0.22073599 -344.96038 0 15567 -344.96038 -344.96038 0.016189548 0.003751345 0.026082415 0.018734883 -344.96038 0 Loop time of 7.93879 on 1 procs for 381 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -344.960351949 -344.960381333 -344.960381333 Force two-norm initial, final = 0.145234 4.92934e-05 Force max component initial, final = 0.0949832 3.19837e-05 Final line search alpha, max atom move = 1 3.19837e-05 Iterations, force evaluations = 381 762 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.2129 | 7.2129 | 7.2129 | 0.0 | 90.86 Neigh | 0.16771 | 0.16771 | 0.16771 | 0.0 | 2.11 Comm | 0.14355 | 0.14355 | 0.14355 | 0.0 | 1.81 Output | 0.0001471 | 0.0001471 | 0.0001471 | 0.0 | 0.00 Modify | 0.00077844 | 0.00077844 | 0.00077844 | 0.0 | 0.01 Other | | 0.4137 | | | 5.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5887 ave 5887 max 5887 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 36022 ave 36022 max 36022 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 36022 Ave neighs/atom = 310.534 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 : 15567 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 15567 -344.95089 -344.95089 15.693905 -76.01181 60.731217 62.362308 -344.95089 0 15600 -344.95092 -344.95092 0.27356024 0.209662 -1.0985643 1.709583 -344.95092 0 15700 -344.95092 -344.95092 -0.090908204 0.32409081 -0.12295351 -0.47386192 -344.95092 0 15800 -344.95092 -344.95092 0.17699638 0.080169381 0.17338866 0.27743108 -344.95092 0 15900 -344.95092 -344.95092 0.043415631 0.062274901 0.040378287 0.027593703 -344.95092 0 16000 -344.95092 -344.95092 -0.008008978 -0.043803784 0.014883782 0.0048930684 -344.95092 0 16052 -344.95092 -344.95092 0.0056451867 0.033385991 0.0064526128 -0.022903044 -344.95092 0 Loop time of 10.1831 on 1 procs for 485 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -344.950888987 -344.950919091 -344.950919091 Force two-norm initial, final = 0.143567 5.15938e-05 Force max component initial, final = 0.0932135 4.09442e-05 Final line search alpha, max atom move = 1 4.09442e-05 Iterations, force evaluations = 485 970 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.1152 | 9.1152 | 9.1152 | 0.0 | 89.51 Neigh | 0.20572 | 0.20572 | 0.20572 | 0.0 | 2.02 Comm | 0.17034 | 0.17034 | 0.17034 | 0.0 | 1.67 Output | 0.00017285 | 0.00017285 | 0.00017285 | 0.0 | 0.00 Modify | 0.0010543 | 0.0010543 | 0.0010543 | 0.0 | 0.01 Other | | 0.6906 | | | 6.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5887 ave 5887 max 5887 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 36022 ave 36022 max 36022 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 36022 Ave neighs/atom = 310.534 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 : 16052 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 16052 -344.94137 -344.94137 15.795543 -74.434826 59.127414 62.69404 -344.94137 0 16100 -344.9414 -344.9414 -1.8764859 -2.7413041 -2.5704932 -0.31766034 -344.9414 0 16200 -344.9414 -344.9414 0.87137883 1.429462 -0.46723848 1.651913 -344.9414 0 16300 -344.9414 -344.9414 -0.078982182 -0.052630293 -0.025662321 -0.15865393 -344.9414 0 16379 -344.9414 -344.9414 0.0038608201 -0.010326391 -0.0021937064 0.024102557 -344.9414 0 Loop time of 6.8156 on 1 procs for 327 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -344.941374394 -344.94140404 -344.94140404 Force two-norm initial, final = 0.141539 5.31751e-05 Force max component initial, final = 0.0912807 2.9557e-05 Final line search alpha, max atom move = 1 2.9557e-05 Iterations, force evaluations = 327 654 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.2097 | 6.2097 | 6.2097 | 0.0 | 91.11 Neigh | 0.05307 | 0.05307 | 0.05307 | 0.0 | 0.78 Comm | 0.119 | 0.119 | 0.119 | 0.0 | 1.75 Output | 0.0001142 | 0.0001142 | 0.0001142 | 0.0 | 0.00 Modify | 0.00071096 | 0.00071096 | 0.00071096 | 0.0 | 0.01 Other | | 0.433 | | | 6.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5887 ave 5887 max 5887 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 36014 ave 36014 max 36014 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 36014 Ave neighs/atom = 310.466 Neighbor list builds = 14 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 16379 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 16379 -344.93184 -344.93184 15.844511 -72.823293 57.484925 62.871899 -344.93184 0 16400 -344.93187 -344.93187 -0.57951324 -4.7720009 3.5377099 -0.50424867 -344.93187 0 16500 -344.93187 -344.93187 0.055420665 -0.48010893 -0.33643398 0.98280491 -344.93187 0 16600 -344.93187 -344.93187 0.07999408 0.33666944 0.31306899 -0.40975619 -344.93187 0 16700 -344.93187 -344.93187 -0.046580116 -0.028598226 -0.023259137 -0.087882987 -344.93187 0 16704 -344.93187 -344.93187 -0.0091219522 0.0026627804 -0.015532509 -0.014496128 -344.93187 0 Loop time of 6.79328 on 1 procs for 325 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -344.931844048 -344.931873494 -344.931873494 Force two-norm initial, final = 0.139366 3.16758e-05 Force max component initial, final = 0.0893058 1.90477e-05 Final line search alpha, max atom move = 1 1.90477e-05 Iterations, force evaluations = 325 650 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.1886 | 6.1886 | 6.1886 | 0.0 | 91.10 Neigh | 0.11811 | 0.11811 | 0.11811 | 0.0 | 1.74 Comm | 0.13955 | 0.13955 | 0.13955 | 0.0 | 2.05 Output | 0.00015998 | 0.00015998 | 0.00015998 | 0.0 | 0.00 Modify | 0.00064349 | 0.00064349 | 0.00064349 | 0.0 | 0.01 Other | | 0.3462 | | | 5.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5888 ave 5888 max 5888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 36014 ave 36014 max 36014 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 36014 Ave neighs/atom = 310.466 Neighbor list builds = 14 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 16704 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 16704 -344.92233 -344.92233 15.821638 -71.052958 55.791683 62.726189 -344.92233 0 16800 -344.92236 -344.92236 -0.23814255 -0.7374775 -0.061375213 0.084425071 -344.92236 0 16900 -344.92236 -344.92236 0.10921771 0.080654468 0.094694261 0.15230439 -344.92236 0 17000 -344.92236 -344.92236 0.036251251 0.044185315 0.027725252 0.036843185 -344.92236 0 17100 -344.92236 -344.92236 -0.0061414158 -0.0029557719 -0.055722819 0.040254343 -344.92236 0 17200 -344.92236 -344.92236 0.0085110597 0.0096071534 -0.010464161 0.026390187 -344.92236 0 17300 -344.92236 -344.92236 -0.00039776829 0.00044817707 -0.000325795 -0.0013156869 -344.92236 0 17400 -344.92236 -344.92236 -1.5020318e-07 3.6861938e-08 -1.3213552e-07 -3.5533597e-07 -344.92236 0 17500 -344.92236 -344.92236 -3.0607494e-09 -5.6229778e-09 -2.0279051e-09 -1.5313652e-09 -344.92236 0 17595 -344.92236 -344.92236 9.2663449e-10 2.3739212e-09 9.4170043e-10 -5.3571816e-10 -344.92236 0 Loop time of 18.401 on 1 procs for 891 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -344.922334516 -344.922363821 -344.922363821 Force two-norm initial, final = 0.13683 3.77297e-12 Force max component initial, final = 0.0871362 2.91146e-12 Final line search alpha, max atom move = 1 2.91146e-12 Iterations, force evaluations = 891 1782 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.71 | 16.71 | 16.71 | 0.0 | 90.81 Neigh | 0.15084 | 0.15084 | 0.15084 | 0.0 | 0.82 Comm | 0.36564 | 0.36564 | 0.36564 | 0.0 | 1.99 Output | 0.00033975 | 0.00033975 | 0.00033975 | 0.0 | 0.00 Modify | 0.0018392 | 0.0018392 | 0.0018392 | 0.0 | 0.01 Other | | 1.173 | | | 6.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5888 ave 5888 max 5888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 36014 ave 36014 max 36014 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 36014 Ave neighs/atom = 310.466 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 : 17595 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 17595 -344.91288 -344.91288 15.761087 -69.201038 54.084006 62.400292 -344.91288 0 17600 -344.9129 -344.9129 23.881154 -12.754836 78.434021 5.964278 -344.9129 0 17700 -344.91291 -344.91291 1.1309498 1.187054 1.1869879 1.0188077 -344.91291 0 17800 -344.91291 -344.91291 0.088657918 0.11094211 0.10669722 0.048334428 -344.91291 0 17900 -344.91291 -344.91291 0.018744175 0.020655038 0.021568447 0.01400904 -344.91291 0 18000 -344.91291 -344.91291 0.026869291 0.050838748 0.0090480502 0.020721075 -344.91291 0 18052 -344.91291 -344.91291 0.00018291381 0.0060586765 -0.0053050434 -0.0002048916 -344.91291 0 Loop time of 9.3994 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 = -344.912881414 -344.912913976 -344.912913976 Force two-norm initial, final = 0.134097 1.20037e-05 Force max component initial, final = 0.0848661 7.43089e-06 Final line search alpha, max atom move = 1 7.43089e-06 Iterations, force evaluations = 457 914 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.6817 | 8.6817 | 8.6817 | 0.0 | 92.36 Neigh | 0.064843 | 0.064843 | 0.064843 | 0.0 | 0.69 Comm | 0.19584 | 0.19584 | 0.19584 | 0.0 | 2.08 Output | 0.00016689 | 0.00016689 | 0.00016689 | 0.0 | 0.00 Modify | 0.00098705 | 0.00098705 | 0.00098705 | 0.0 | 0.01 Other | | 0.4559 | | | 4.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5888 ave 5888 max 5888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35998 ave 35998 max 35998 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35998 Ave neighs/atom = 310.328 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 : 18052 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 18052 -344.90353 -344.90353 15.62127 -67.249451 52.315472 61.797789 -344.90353 0 18100 -344.90356 -344.90356 1.0463999 1.5242217 0.27870986 1.3362681 -344.90356 0 18200 -344.90356 -344.90356 -0.71869302 -0.90960796 -0.42818877 -0.81828234 -344.90356 0 18300 -344.90356 -344.90356 -0.030255678 -0.048841174 -0.044009255 0.0020833962 -344.90356 0 18400 -344.90356 -344.90356 0.0038407532 0.010946262 -0.0063954382 0.0069714355 -344.90356 0 18500 -344.90356 -344.90356 0.00047806044 0.00019203299 0.00060936574 0.0006327826 -344.90356 0 18593 -344.90356 -344.90356 -3.6181181e-06 -1.0181854e-06 4.2453556e-05 -5.2289724e-05 -344.90356 0 Loop time of 11.1964 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 = -344.903528708 -344.903556573 -344.903556573 Force two-norm initial, final = 0.131049 8.3112e-08 Force max component initial, final = 0.0824696 6.41233e-08 Final line search alpha, max atom move = 1 6.41233e-08 Iterations, force evaluations = 541 1082 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.121 | 10.121 | 10.121 | 0.0 | 90.39 Neigh | 0.12051 | 0.12051 | 0.12051 | 0.0 | 1.08 Comm | 0.18928 | 0.18928 | 0.18928 | 0.0 | 1.69 Output | 0.0001781 | 0.0001781 | 0.0001781 | 0.0 | 0.00 Modify | 0.0010951 | 0.0010951 | 0.0010951 | 0.0 | 0.01 Other | | 0.7647 | | | 6.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5888 ave 5888 max 5888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35998 ave 35998 max 35998 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35998 Ave neighs/atom = 310.328 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 : 18593 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 18593 -344.89429 -344.89429 15.442471 -65.220443 50.518899 61.028958 -344.89429 0 18600 -344.89431 -344.89431 0.1887083 10.234432 -9.5205968 -0.1477099 -344.89431 0 18700 -344.89432 -344.89432 0.62774658 0.61616134 0.077729577 1.1893488 -344.89432 0 18800 -344.89432 -344.89432 -0.054522915 -0.1848023 -0.14982269 0.17105624 -344.89432 0 18900 -344.89432 -344.89432 -0.10136765 -0.076460396 -0.0034273079 -0.22421525 -344.89432 0 19000 -344.89432 -344.89432 0.0010523645 0.00022327092 0.0016766512 0.0012571714 -344.89432 0 19100 -344.89432 -344.89432 1.1724272e-06 -3.3361628e-05 -3.6048727e-05 7.2927636e-05 -344.89432 0 19149 -344.89432 -344.89432 8.4978297e-07 9.5971051e-07 1.1747216e-06 4.1491676e-07 -344.89432 0 Loop time of 11.5142 on 1 procs for 556 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -344.894292647 -344.894319649 -344.894319649 Force two-norm initial, final = 0.127816 1.94044e-09 Force max component initial, final = 0.0799826 1.44059e-09 Final line search alpha, max atom move = 1 1.44059e-09 Iterations, force evaluations = 556 1112 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.579 | 10.579 | 10.579 | 0.0 | 91.88 Neigh | 0.093039 | 0.093039 | 0.093039 | 0.0 | 0.81 Comm | 0.21457 | 0.21457 | 0.21457 | 0.0 | 1.86 Output | 0.00028181 | 0.00028181 | 0.00028181 | 0.0 | 0.00 Modify | 0.0011322 | 0.0011322 | 0.0011322 | 0.0 | 0.01 Other | | 0.6265 | | | 5.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5897 ave 5897 max 5897 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35974 ave 35974 max 35974 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35974 Ave neighs/atom = 310.121 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 : 19149 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 19149 -344.88521 -344.88521 15.211898 -63.102526 48.681766 60.056453 -344.88521 0 19200 -344.88523 -344.88523 -0.5678957 -1.1312485 -3.9196195 3.3471809 -344.88523 0 19300 -344.88523 -344.88523 0.070206437 -0.021170402 0.10887057 0.12291914 -344.88523 0 19400 -344.88523 -344.88523 -0.022829238 -0.1140128 0.0062780303 0.039247058 -344.88523 0 19500 -344.88523 -344.88523 -0.0020672392 -0.0027266303 -0.0011293465 -0.0023457409 -344.88523 0 19543 -344.88523 -344.88523 -6.8874682e-05 0.00055453828 -0.00026654468 -0.00049461764 -344.88523 0 Loop time of 8.34643 on 1 procs for 394 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -344.885207716 -344.885233713 -344.885233713 Force two-norm initial, final = 0.124342 1.91587e-06 Force max component initial, final = 0.0773865 6.80103e-07 Final line search alpha, max atom move = 1 6.80103e-07 Iterations, force evaluations = 394 788 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.68 | 7.68 | 7.68 | 0.0 | 92.02 Neigh | 0.064749 | 0.064749 | 0.064749 | 0.0 | 0.78 Comm | 0.14324 | 0.14324 | 0.14324 | 0.0 | 1.72 Output | 0.00018835 | 0.00018835 | 0.00018835 | 0.0 | 0.00 Modify | 0.0008204 | 0.0008204 | 0.0008204 | 0.0 | 0.01 Other | | 0.4574 | | | 5.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5897 ave 5897 max 5897 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35950 ave 35950 max 35950 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35950 Ave neighs/atom = 309.914 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 : 19543 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 19543 -344.8763 -344.8763 14.931559 -60.905879 46.811763 58.888792 -344.8763 0 19600 -344.87633 -344.87633 1.1099929 1.8448303 1.1567326 0.32841578 -344.87633 0 19700 -344.87633 -344.87633 -0.20147566 -0.25693575 0.46923068 -0.81672191 -344.87633 0 19800 -344.87633 -344.87633 0.039171805 0.051777703 0.10151319 -0.03577548 -344.87633 0 19900 -344.87633 -344.87633 0.001042414 0.0099054793 -0.0092910775 0.0025128403 -344.87633 0 19903 -344.87633 -344.87633 -0.012100224 -0.01405122 -0.013427672 -0.0088217813 -344.87633 0 Loop time of 7.53839 on 1 procs for 360 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -344.876302971 -344.876327834 -344.876327834 Force two-norm initial, final = 0.120645 2.76781e-05 Force max component initial, final = 0.0746938 1.72331e-05 Final line search alpha, max atom move = 1 1.72331e-05 Iterations, force evaluations = 360 720 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.9283 | 6.9283 | 6.9283 | 0.0 | 91.91 Neigh | 0.048938 | 0.048938 | 0.048938 | 0.0 | 0.65 Comm | 0.10501 | 0.10501 | 0.10501 | 0.0 | 1.39 Output | 0.020555 | 0.020555 | 0.020555 | 0.0 | 0.27 Modify | 0.00076365 | 0.00076365 | 0.00076365 | 0.0 | 0.01 Other | | 0.4348 | | | 5.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5889 ave 5889 max 5889 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35918 ave 35918 max 35918 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35918 Ave neighs/atom = 309.638 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 : 19903 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 19903 -344.86763 -344.86763 10.227882 -69.288583 43.443581 56.528647 -344.86763 0 20000 -344.86766 -344.86766 -0.30726548 0.10776801 -2.0825786 1.0530141 -344.86766 0 20100 -344.86766 -344.86766 -0.26988206 0.0051146874 -0.41188747 -0.4028734 -344.86766 0 20200 -344.86766 -344.86766 -0.049119907 -0.081867316 2.0752409e-05 -0.065513156 -344.86766 0 20300 -344.86766 -344.86766 -0.00011186222 -0.00011522926 -0.00041373664 0.00019337923 -344.86766 0 20340 -344.86766 -344.86766 -0.00060264896 -0.00083215648 -0.00029521375 -0.00068057667 -344.86766 0 Loop time of 9.13506 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 = -344.867632631 -344.867656054 -344.867656054 Force two-norm initial, final = 0.12367 1.44252e-06 Force max component initial, final = 0.0849754 1.02061e-06 Final line search alpha, max atom move = 1 1.02061e-06 Iterations, force evaluations = 437 874 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.361 | 8.361 | 8.361 | 0.0 | 91.53 Neigh | 0.14557 | 0.14557 | 0.14557 | 0.0 | 1.59 Comm | 0.1303 | 0.1303 | 0.1303 | 0.0 | 1.43 Output | 0.00014925 | 0.00014925 | 0.00014925 | 0.0 | 0.00 Modify | 0.00093055 | 0.00093055 | 0.00093055 | 0.0 | 0.01 Other | | 0.4971 | | | 5.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5889 ave 5889 max 5889 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35926 ave 35926 max 35926 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35926 Ave neighs/atom = 309.707 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 : 20340 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 20340 -344.8592 -344.8592 14.14812 -56.49612 42.9547 55.98578 -344.8592 0 20400 -344.85922 -344.85922 0.76916655 1.2686796 0.27928677 0.75953328 -344.85922 0 20500 -344.85922 -344.85922 -0.1427606 -0.25934397 0.33634306 -0.50528088 -344.85922 0 20600 -344.85922 -344.85922 -0.047410733 -0.11462317 0.060485353 -0.088094383 -344.85922 0 20700 -344.85922 -344.85922 -5.1955367e-06 -4.7296853e-06 1.9134705e-06 -1.2770395e-05 -344.85922 0 20800 -344.85922 -344.85922 -7.849207e-07 -8.0768369e-07 -4.8192237e-07 -1.065156e-06 -344.85922 0 20869 -344.85922 -344.85922 -1.0100058e-08 -8.6611405e-09 7.362988e-09 -2.9002023e-08 -344.85922 0 Loop time of 11.0414 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 = -344.859197263 -344.859219544 -344.859219544 Force two-norm initial, final = 0.112736 4.65204e-11 Force max component initial, final = 0.0692875 3.5568e-11 Final line search alpha, max atom move = 1 3.5568e-11 Iterations, force evaluations = 529 1058 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.118 | 10.118 | 10.118 | 0.0 | 91.63 Neigh | 0.072705 | 0.072705 | 0.072705 | 0.0 | 0.66 Comm | 0.20875 | 0.20875 | 0.20875 | 0.0 | 1.89 Output | 0.00020504 | 0.00020504 | 0.00020504 | 0.0 | 0.00 Modify | 0.02138 | 0.02138 | 0.02138 | 0.0 | 0.19 Other | | 0.6208 | | | 5.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5889 ave 5889 max 5889 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35926 ave 35926 max 35926 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35926 Ave neighs/atom = 309.707 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 : 20869 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 20869 -344.85102 -344.85102 13.731685 -54.094831 41.000678 54.289208 -344.85102 0 20900 -344.85104 -344.85104 5.8028948 10.431375 4.0569056 2.9204037 -344.85104 0 21000 -344.85104 -344.85104 -0.20312679 -1.0281505 -0.50902114 0.92779125 -344.85104 0 21100 -344.85104 -344.85104 0.17353632 0.05867499 0.11353181 0.34840215 -344.85104 0 21200 -344.85104 -344.85104 -0.0063371444 0.0049741433 0.0016776853 -0.025663262 -344.85104 0 21258 -344.85104 -344.85104 0.0011808136 0.00080734493 0.00086314177 0.001871954 -344.85104 0 Loop time of 8.13273 on 1 procs for 389 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -344.851021397 -344.851042267 -344.851042267 Force two-norm initial, final = 0.108429 3.06251e-06 Force max component initial, final = 0.0665819 2.29579e-06 Final line search alpha, max atom move = 1 2.29579e-06 Iterations, force evaluations = 389 778 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.5729 | 7.5729 | 7.5729 | 0.0 | 93.12 Neigh | 0.073679 | 0.073679 | 0.073679 | 0.0 | 0.91 Comm | 0.20063 | 0.20063 | 0.20063 | 0.0 | 2.47 Output | 0.00016165 | 0.00016165 | 0.00016165 | 0.0 | 0.00 Modify | 0.00078082 | 0.00078082 | 0.00078082 | 0.0 | 0.01 Other | | 0.2846 | | | 3.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5897 ave 5897 max 5897 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35910 ave 35910 max 35910 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35910 Ave neighs/atom = 309.569 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 : 21258 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 21258 -344.84314 -344.84314 8.9440774 -62.194547 37.581174 51.445606 -344.84314 0 21300 -344.84316 -344.84316 1.6672743 3.0503551 0.61318685 1.3382809 -344.84316 0 21400 -344.84316 -344.84316 -0.38818785 -0.40507859 0.028051952 -0.78753691 -344.84316 0 21500 -344.84316 -344.84316 0.065778293 -0.02845305 0.036518897 0.18926903 -344.84316 0 21600 -344.84316 -344.84316 0.00025079981 -0.01121192 0.001027934 0.010936385 -344.84316 0 21616 -344.84316 -344.84316 0.00013872647 0.0018678275 -0.0012340063 -0.00021764182 -344.84316 0 Loop time of 7.60661 on 1 procs for 358 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -344.843143767 -344.843162895 -344.843162895 Force two-norm initial, final = 0.1108 3.20175e-06 Force max component initial, final = 0.0762783 2.2909e-06 Final line search alpha, max atom move = 1 2.2909e-06 Iterations, force evaluations = 358 716 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.003 | 7.003 | 7.003 | 0.0 | 92.06 Neigh | 0.11902 | 0.11902 | 0.11902 | 0.0 | 1.56 Comm | 0.11773 | 0.11773 | 0.11773 | 0.0 | 1.55 Output | 0.00016403 | 0.00016403 | 0.00016403 | 0.0 | 0.00 Modify | 0.00076652 | 0.00076652 | 0.00076652 | 0.0 | 0.01 Other | | 0.3659 | | | 4.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5897 ave 5897 max 5897 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35910 ave 35910 max 35910 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35910 Ave neighs/atom = 309.569 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 : 21616 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 21616 -344.83558 -344.83558 12.696689 -49.310509 36.992963 50.407612 -344.83558 0 21700 -344.8356 -344.8356 -2.3014706 -2.3220628 -2.2851448 -2.2972041 -344.8356 0 21800 -344.8356 -344.8356 0.24734541 0.87468869 0.51439975 -0.64705222 -344.8356 0 21900 -344.8356 -344.8356 0.063111142 -0.037935317 0.27682316 -0.049554413 -344.8356 0 21961 -344.8356 -344.8356 -0.0080469592 -0.015499882 0.0021872212 -0.010828216 -344.8356 0 Loop time of 7.27913 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 = -344.835582487 -344.835600374 -344.835600374 Force two-norm initial, final = 0.0993844 3.25976e-05 Force max component initial, final = 0.0618228 1.90108e-05 Final line search alpha, max atom move = 1 1.90108e-05 Iterations, force evaluations = 345 690 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.724 | 6.724 | 6.724 | 0.0 | 92.37 Neigh | 0.13223 | 0.13223 | 0.13223 | 0.0 | 1.82 Comm | 0.11225 | 0.11225 | 0.11225 | 0.0 | 1.54 Output | 0.00010395 | 0.00010395 | 0.00010395 | 0.0 | 0.00 Modify | 0.00069332 | 0.00069332 | 0.00069332 | 0.0 | 0.01 Other | | 0.3098 | | | 4.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5889 ave 5889 max 5889 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35918 ave 35918 max 35918 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35918 Ave neighs/atom = 309.638 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 : 21961 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 21961 -344.82835 -344.82835 12.155249 -46.760927 34.976198 48.250478 -344.82835 0 22000 -344.82836 -344.82836 0.11110058 0.54423176 -0.16384878 -0.047081242 -344.82836 0 22100 -344.82836 -344.82836 -0.17752958 -0.010982627 0.24175549 -0.76336159 -344.82836 0 22200 -344.82836 -344.82836 -0.061543366 -0.17513722 -0.14933892 0.13984605 -344.82836 0 22300 -344.82836 -344.82836 -0.042953483 -0.040573776 -0.056153533 -0.032133141 -344.82836 0 22388 -344.82836 -344.82836 9.84876e-05 -0.00031656233 2.0628282e-05 0.00059139684 -344.82836 0 Loop time of 8.909 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 = -344.828347327 -344.828363678 -344.828363678 Force two-norm initial, final = 0.0945653 1.43119e-06 Force max component initial, final = 0.059178 7.25326e-07 Final line search alpha, max atom move = 1 7.25326e-07 Iterations, force evaluations = 427 854 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.2009 | 8.2009 | 8.2009 | 0.0 | 92.05 Neigh | 0.025886 | 0.025886 | 0.025886 | 0.0 | 0.29 Comm | 0.14933 | 0.14933 | 0.14933 | 0.0 | 1.68 Output | 0.00017023 | 0.00017023 | 0.00017023 | 0.0 | 0.00 Modify | 0.00088096 | 0.00088096 | 0.00088096 | 0.0 | 0.01 Other | | 0.5318 | | | 5.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5889 ave 5889 max 5889 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35918 ave 35918 max 35918 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35918 Ave neighs/atom = 309.638 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 : 22388 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 22388 -344.82146 -344.82146 11.596406 -44.130198 32.935873 45.983542 -344.82146 0 22400 -344.82147 -344.82147 -2.3128583 -4.6529503 -7.4776502 5.1920256 -344.82147 0 22500 -344.82147 -344.82147 0.92006484 0.64748213 0.79734647 1.3153659 -344.82147 0 22600 -344.82147 -344.82147 0.038100725 0.13822111 0.0058778048 -0.029796742 -344.82147 0 22688 -344.82147 -344.82147 -0.010211935 -0.0056682712 -0.011706732 -0.013260802 -344.82147 0 Loop time of 6.19199 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 = -344.821457295 -344.821472116 -344.821472116 Force two-norm initial, final = 0.0895793 2.44324e-05 Force max component initial, final = 0.0563983 1.62641e-05 Final line search alpha, max atom move = 1 1.62641e-05 Iterations, force evaluations = 300 600 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.6709 | 5.6709 | 5.6709 | 0.0 | 91.58 Neigh | 0.070432 | 0.070432 | 0.070432 | 0.0 | 1.14 Comm | 0.059828 | 0.059828 | 0.059828 | 0.0 | 0.97 Output | 9.7036e-05 | 9.7036e-05 | 9.7036e-05 | 0.0 | 0.00 Modify | 0.00059509 | 0.00059509 | 0.00059509 | 0.0 | 0.01 Other | | 0.3902 | | | 6.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5889 ave 5889 max 5889 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35910 ave 35910 max 35910 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35910 Ave neighs/atom = 309.569 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 : 22688 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 22688 -344.81493 -344.81493 10.987566 -41.474953 30.869558 43.568094 -344.81493 0 22700 -344.81494 -344.81494 -2.2993579 -4.6470144 -8.4130337 6.1619743 -344.81494 0 22800 -344.81494 -344.81494 0.5360928 0.73095712 1.1215875 -0.24426627 -344.81494 0 22900 -344.81494 -344.81494 -0.014721321 -0.095045013 -0.05867098 0.10955203 -344.81494 0 22993 -344.81494 -344.81494 -0.0040106367 -0.064729777 0.022743318 0.029954549 -344.81494 0 Loop time of 6.39814 on 1 procs for 305 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -344.814930388 -344.814943673 -344.814943673 Force two-norm initial, final = 0.0844417 0.000124018 Force max component initial, final = 0.0534364 7.93943e-05 Final line search alpha, max atom move = 1 7.93943e-05 Iterations, force evaluations = 305 610 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.8731 | 5.8731 | 5.8731 | 0.0 | 91.79 Neigh | 0.047594 | 0.047594 | 0.047594 | 0.0 | 0.74 Comm | 0.17849 | 0.17849 | 0.17849 | 0.0 | 2.79 Output | 0.00011706 | 0.00011706 | 0.00011706 | 0.0 | 0.00 Modify | 0.00064874 | 0.00064874 | 0.00064874 | 0.0 | 0.01 Other | | 0.2982 | | | 4.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5889 ave 5889 max 5889 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35910 ave 35910 max 35910 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35910 Ave neighs/atom = 309.569 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 : 22993 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 22993 -344.80878 -344.80878 10.365947 -38.832116 28.834692 41.095266 -344.80878 0 23000 -344.80879 -344.80879 0.52846466 5.65982 -3.1342395 -0.94018653 -344.80879 0 23100 -344.80879 -344.80879 0.46328227 -0.9371301 -0.74682517 3.0738021 -344.80879 0 23200 -344.8088 -344.8088 -0.13396283 -0.28648217 0.028241428 -0.14364776 -344.8088 0 23300 -344.8088 -344.8088 0.13613597 0.26978875 0.052683698 0.085935448 -344.8088 0 23351 -344.8088 -344.8088 0.048697097 0.019899245 0.025743007 0.10044904 -344.8088 0 Loop time of 7.50518 on 1 procs for 358 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -344.808783245 -344.808795051 -344.808795051 Force two-norm initial, final = 0.0792794 0.000143212 Force max component initial, final = 0.0504041 0.000123201 Final line search alpha, max atom move = 1 0.000123201 Iterations, force evaluations = 358 716 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.0642 | 7.0642 | 7.0642 | 0.0 | 94.12 Neigh | 0.052606 | 0.052606 | 0.052606 | 0.0 | 0.70 Comm | 0.1004 | 0.1004 | 0.1004 | 0.0 | 1.34 Output | 0.00014901 | 0.00014901 | 0.00014901 | 0.0 | 0.00 Modify | 0.00074887 | 0.00074887 | 0.00074887 | 0.0 | 0.01 Other | | 0.2871 | | | 3.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5897 ave 5897 max 5897 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35910 ave 35910 max 35910 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35910 Ave neighs/atom = 309.569 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 : 23351 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 23351 -344.80303 -344.80303 9.7636231 -36.00739 26.754837 38.543422 -344.80303 0 23400 -344.80304 -344.80304 -3.3762489 -3.0827273 -4.7139681 -2.3320513 -344.80304 0 23500 -344.80304 -344.80304 0.071331974 -0.11689064 0.12020042 0.21068614 -344.80304 0 23600 -344.80304 -344.80304 -0.17404268 -0.12834537 -0.23224985 -0.16153282 -344.80304 0 23700 -344.80304 -344.80304 0.031174324 0.024408229 0.011374699 0.057740043 -344.80304 0 23800 -344.80304 -344.80304 0.00048165724 -0.00042023517 0.0011030738 0.00076213309 -344.80304 0 23900 -344.80304 -344.80304 4.2648928e-08 -1.8570551e-07 2.7454743e-07 3.9104868e-08 -344.80304 0 23950 -344.80304 -344.80304 -1.7848284e-08 -6.3343292e-08 3.0728734e-08 -2.0930294e-08 -344.80304 0 Loop time of 12.4303 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 = -344.803031347 -344.803041659 -344.803041659 Force two-norm initial, final = 0.0738896 1.08177e-10 Force max component initial, final = 0.0472747 7.7695e-11 Final line search alpha, max atom move = 1 7.7695e-11 Iterations, force evaluations = 599 1198 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.509 | 11.509 | 11.509 | 0.0 | 92.59 Neigh | 0.027924 | 0.027924 | 0.027924 | 0.0 | 0.22 Comm | 0.27835 | 0.27835 | 0.27835 | 0.0 | 2.24 Output | 0.00021601 | 0.00021601 | 0.00021601 | 0.0 | 0.00 Modify | 0.0012717 | 0.0012717 | 0.0012717 | 0.0 | 0.01 Other | | 0.6133 | | | 4.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5897 ave 5897 max 5897 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35910 ave 35910 max 35910 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35910 Ave neighs/atom = 309.569 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 : 23950 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 23950 -344.79769 -344.79769 9.0350009 -33.252986 24.634597 35.723391 -344.79769 0 24000 -344.7977 -344.7977 0.42817335 -2.2816318 0.81923561 2.7469162 -344.7977 0 24100 -344.7977 -344.7977 -0.04149451 0.1486241 -0.088398386 -0.18470925 -344.7977 0 24200 -344.7977 -344.7977 0.023945671 0.054500324 0.015257978 0.0020787124 -344.7977 0 24247 -344.7977 -344.7977 0.01167229 0.056367834 -0.0061003361 -0.015250628 -344.7977 0 Loop time of 6.21364 on 1 procs for 297 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -344.797688725 -344.79769766 -344.79769766 Force two-norm initial, final = 0.0683211 7.89633e-05 Force max component initial, final = 0.0438163 6.91396e-05 Final line search alpha, max atom move = 1 6.91396e-05 Iterations, force evaluations = 297 594 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.6293 | 5.6293 | 5.6293 | 0.0 | 90.60 Neigh | 0.072722 | 0.072722 | 0.072722 | 0.0 | 1.17 Comm | 0.14147 | 0.14147 | 0.14147 | 0.0 | 2.28 Output | 0.00012684 | 0.00012684 | 0.00012684 | 0.0 | 0.00 Modify | 0.00065994 | 0.00065994 | 0.00065994 | 0.0 | 0.01 Other | | 0.3694 | | | 5.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5889 ave 5889 max 5889 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35894 ave 35894 max 35894 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35894 Ave neighs/atom = 309.431 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 : 24247 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 24247 -344.79277 -344.79277 8.3438234 -30.390718 22.523159 32.89903 -344.79277 0 24300 -344.79278 -344.79278 0.14829912 0.22906953 0.34450884 -0.12868102 -344.79278 0 24400 -344.79278 -344.79278 -0.066691681 -0.09912944 -0.044431266 -0.056514335 -344.79278 0 24500 -344.79278 -344.79278 -0.0078020195 0.026758707 -0.012944005 -0.03722076 -344.79278 0 24600 -344.79278 -344.79278 0.0016977051 0.028398189 0.038389201 -0.061694275 -344.79278 0 24700 -344.79278 -344.79278 -2.5681432e-05 0.00038724096 -6.6843644e-05 -0.00039744161 -344.79278 0 24800 -344.79278 -344.79278 5.1500176e-06 4.5562145e-06 3.2750159e-06 7.6188224e-06 -344.79278 0 24900 -344.79278 -344.79278 -1.2569611e-08 -1.5287582e-07 2.2441628e-07 -1.0924929e-07 -344.79278 0 25000 -344.79278 -344.79278 -5.8073203e-09 -2.0015173e-09 4.7120825e-09 -2.0132526e-08 -344.79278 0 25034 -344.79278 -344.79278 -8.8633366e-10 1.9285949e-10 -2.2543938e-09 -5.9746665e-10 -344.79278 0 Loop time of 16.2945 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 = -344.792768411 -344.792775995 -344.792775995 Force two-norm initial, final = 0.0626652 4.00852e-12 Force max component initial, final = 0.0403524 2.76513e-12 Final line search alpha, max atom move = 1 2.76513e-12 Iterations, force evaluations = 787 1574 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.015 | 15.015 | 15.015 | 0.0 | 92.15 Neigh | 0.062807 | 0.062807 | 0.062807 | 0.0 | 0.39 Comm | 0.24456 | 0.24456 | 0.24456 | 0.0 | 1.50 Output | 0.00033212 | 0.00033212 | 0.00033212 | 0.0 | 0.00 Modify | 0.0016677 | 0.0016677 | 0.0016677 | 0.0 | 0.01 Other | | 0.9705 | | | 5.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5889 ave 5889 max 5889 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35862 ave 35862 max 35862 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35862 Ave neighs/atom = 309.155 Neighbor list builds = 12 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 25034 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 25034 -344.78828 -344.78828 7.608598 -27.613193 20.414673 30.024314 -344.78828 0 25100 -344.78829 -344.78829 0.099568525 0.17381638 0.20251845 -0.077629248 -344.78829 0 25200 -344.78829 -344.78829 0.43747731 0.61111301 0.50080812 0.2005108 -344.78829 0 25300 -344.78829 -344.78829 -0.0010678066 0.013879356 -0.0072647769 -0.0098179991 -344.78829 0 25308 -344.78829 -344.78829 -0.00045374707 -0.00033256014 -0.00026183609 -0.00076684498 -344.78829 0 Loop time of 5.6687 on 1 procs for 274 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -344.788282045 -344.788288393 -344.788288393 Force two-norm initial, final = 0.0570305 1.55286e-06 Force max component initial, final = 0.0368268 9.4058e-07 Final line search alpha, max atom move = 1 9.4058e-07 Iterations, force evaluations = 274 548 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.208 | 5.208 | 5.208 | 0.0 | 91.87 Neigh | 0.020976 | 0.020976 | 0.020976 | 0.0 | 0.37 Comm | 0.094784 | 0.094784 | 0.094784 | 0.0 | 1.67 Output | 0.0001452 | 0.0001452 | 0.0001452 | 0.0 | 0.00 Modify | 0.00055814 | 0.00055814 | 0.00055814 | 0.0 | 0.01 Other | | 0.3442 | | | 6.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5889 ave 5889 max 5889 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35862 ave 35862 max 35862 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35862 Ave neighs/atom = 309.155 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 25308 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 25308 -344.78424 -344.78424 6.865888 -24.754418 18.291519 27.060563 -344.78424 0 25400 -344.78425 -344.78425 -0.38656927 -0.12585716 -0.73842278 -0.29542787 -344.78425 0 25500 -344.78425 -344.78425 -0.041904802 -0.12915983 -0.044577551 0.048022975 -344.78425 0 25600 -344.78425 -344.78425 -0.0082009381 -0.0037936406 0.02022943 -0.041038604 -344.78425 0 25700 -344.78425 -344.78425 7.7587007e-05 -0.0011424193 -0.0011783596 0.0025535399 -344.78425 0 25779 -344.78425 -344.78425 -0.00088564811 -0.0011580084 -0.00059439774 -0.00090453824 -344.78425 0 Loop time of 9.74317 on 1 procs for 471 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -344.784240214 -344.784245401 -344.784245401 Force two-norm initial, final = 0.0512534 1.96287e-06 Force max component initial, final = 0.0331918 1.42042e-06 Final line search alpha, max atom move = 1 1.42042e-06 Iterations, force evaluations = 471 942 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.1164 | 9.1164 | 9.1164 | 0.0 | 93.57 Neigh | 0.04768 | 0.04768 | 0.04768 | 0.0 | 0.49 Comm | 0.10676 | 0.10676 | 0.10676 | 0.0 | 1.10 Output | 0.00014877 | 0.00014877 | 0.00014877 | 0.0 | 0.00 Modify | 0.01735 | 0.01735 | 0.01735 | 0.0 | 0.18 Other | | 0.4548 | | | 4.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5889 ave 5889 max 5889 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35878 ave 35878 max 35878 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35878 Ave neighs/atom = 309.293 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 : 25779 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 25779 -344.78065 -344.78065 6.1065785 -21.873997 16.161169 24.032564 -344.78065 0 25800 -344.78066 -344.78066 1.3468783 1.9049724 1.5195116 0.61615088 -344.78066 0 25900 -344.78066 -344.78066 -0.05777069 -0.047242518 0.12121615 -0.2472857 -344.78066 0 26000 -344.78066 -344.78066 -0.0047460999 -0.017843885 -0.095167287 0.098772872 -344.78066 0 26100 -344.78066 -344.78066 0.12865861 0.13243986 0.19961505 0.053920919 -344.78066 0 26200 -344.78066 -344.78066 -0.0069144607 0.030638124 -0.040088451 -0.011293055 -344.78066 0 26274 -344.78066 -344.78066 -6.9378628e-06 0.00030745297 -0.00018207774 -0.00014618882 -344.78066 0 Loop time of 10.1536 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 = -344.780652268 -344.780656397 -344.780656397 Force two-norm initial, final = 0.0454029 4.78185e-07 Force max component initial, final = 0.0294779 3.77124e-07 Final line search alpha, max atom move = 1 3.77124e-07 Iterations, force evaluations = 495 990 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.3641 | 9.3641 | 9.3641 | 0.0 | 92.22 Neigh | 0.062316 | 0.062316 | 0.062316 | 0.0 | 0.61 Comm | 0.16921 | 0.16921 | 0.16921 | 0.0 | 1.67 Output | 0.00018525 | 0.00018525 | 0.00018525 | 0.0 | 0.00 Modify | 0.0010195 | 0.0010195 | 0.0010195 | 0.0 | 0.01 Other | | 0.5567 | | | 5.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5889 ave 5889 max 5889 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35878 ave 35878 max 35878 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35878 Ave neighs/atom = 309.293 Neighbor list builds = 8 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 26274 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 26274 -344.77753 -344.77753 5.33399 -18.972043 14.02548 20.948532 -344.77753 0 26300 -344.77753 -344.77753 -0.11481067 -0.47936221 0.25611079 -0.12118058 -344.77753 0 26400 -344.77753 -344.77753 -0.02031931 -0.0093477364 7.0609541e-06 -0.051617254 -344.77753 0 26489 -344.77753 -344.77753 0.0015996624 -0.002152384 0.018488014 -0.011536643 -344.77753 0 Loop time of 4.40875 on 1 procs for 215 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -344.777526429 -344.777529611 -344.777529611 Force two-norm initial, final = 0.0394871 3.06709e-05 Force max component initial, final = 0.0256953 2.26772e-05 Final line search alpha, max atom move = 1 2.26772e-05 Iterations, force evaluations = 215 430 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.1086 | 4.1086 | 4.1086 | 0.0 | 93.19 Neigh | 0.0022931 | 0.0022931 | 0.0022931 | 0.0 | 0.05 Comm | 0.090752 | 0.090752 | 0.090752 | 0.0 | 2.06 Output | 6.485e-05 | 6.485e-05 | 6.485e-05 | 0.0 | 0.00 Modify | 0.0004487 | 0.0004487 | 0.0004487 | 0.0 | 0.01 Other | | 0.2066 | | | 4.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5889 ave 5889 max 5889 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35894 ave 35894 max 35894 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35894 Ave neighs/atom = 309.431 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 26489 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 26489 -344.77487 -344.77487 4.549551 -16.057597 11.902957 17.803293 -344.77487 0 26500 -344.77487 -344.77487 -3.6580143 4.0646409 -11.538099 -3.5005849 -344.77487 0 26600 -344.77487 -344.77487 0.42179314 0.35899356 0.43820511 0.46818074 -344.77487 0 26700 -344.77487 -344.77487 0.034321799 0.032859829 0.042881098 0.027224469 -344.77487 0 26800 -344.77487 -344.77487 0.031405545 0.030274884 0.0088135263 0.055128224 -344.77487 0 26825 -344.77487 -344.77487 -0.0060635387 0.021265629 -0.018662046 -0.0207942 -344.77487 0 Loop time of 6.92535 on 1 procs for 336 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -344.774869787 -344.774872141 -344.774872141 Force two-norm initial, final = 0.0335198 6.17831e-05 Force max component initial, final = 0.0218375 2.60848e-05 Final line search alpha, max atom move = 1 2.60848e-05 Iterations, force evaluations = 336 672 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.463 | 6.463 | 6.463 | 0.0 | 93.32 Neigh | 0.0023599 | 0.0023599 | 0.0023599 | 0.0 | 0.03 Comm | 0.13922 | 0.13922 | 0.13922 | 0.0 | 2.01 Output | 0.0001359 | 0.0001359 | 0.0001359 | 0.0 | 0.00 Modify | 0.00072384 | 0.00072384 | 0.00072384 | 0.0 | 0.01 Other | | 0.3199 | | | 4.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5889 ave 5889 max 5889 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35878 ave 35878 max 35878 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35878 Ave neighs/atom = 309.293 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 : 26825 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 26825 -344.77269 -344.77269 3.7452489 -13.103603 9.7204522 14.618898 -344.77269 0 26900 -344.77269 -344.77269 -0.050702444 -0.013804676 -0.12755788 -0.010744779 -344.77269 0 27000 -344.77269 -344.77269 0.021222375 0.057404437 -0.012604157 0.018866846 -344.77269 0 27100 -344.77269 -344.77269 7.1636073e-05 9.2733055e-05 7.5175638e-05 4.6999526e-05 -344.77269 0 27200 -344.77269 -344.77269 1.0127931e-06 9.0858485e-07 1.0775293e-06 1.0522651e-06 -344.77269 0 27297 -344.77269 -344.77269 1.0616628e-09 4.851017e-09 8.9602165e-09 -1.0626245e-08 -344.77269 0 Loop time of 9.71618 on 1 procs for 472 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -344.772688322 -344.772689969 -344.772689969 Force two-norm initial, final = 0.0274607 2.16926e-11 Force max component initial, final = 0.0179316 1.30342e-11 Final line search alpha, max atom move = 1 1.30342e-11 Iterations, force evaluations = 472 944 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.1265 | 9.1265 | 9.1265 | 0.0 | 93.93 Neigh | 0.002316 | 0.002316 | 0.002316 | 0.0 | 0.02 Comm | 0.15149 | 0.15149 | 0.15149 | 0.0 | 1.56 Output | 0.00015903 | 0.00015903 | 0.00015903 | 0.0 | 0.00 Modify | 0.00097561 | 0.00097561 | 0.00097561 | 0.0 | 0.01 Other | | 0.4347 | | | 4.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5889 ave 5889 max 5889 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35846 ave 35846 max 35846 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35846 Ave neighs/atom = 309.017 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 27297 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 27297 -344.77099 -344.77099 2.9460929 -10.18346 7.5906026 11.431136 -344.77099 0 27300 -344.77099 -344.77099 0.10696771 -2.0884142 -5.4053948 7.8147121 -344.77099 0 27400 -344.77099 -344.77099 -0.071007758 0.40097239 -0.33641775 -0.27757792 -344.77099 0 27500 -344.77099 -344.77099 0.080351227 0.032228927 0.15304595 0.055778802 -344.77099 0 27600 -344.77099 -344.77099 -0.03881833 -0.0015398899 -0.083918378 -0.030996721 -344.77099 0 27700 -344.77099 -344.77099 -0.0001971993 0.0018029752 -0.002375874 -1.8699104e-05 -344.77099 0 27800 -344.77099 -344.77099 -1.7741397e-06 3.8775406e-06 -7.0539781e-06 -2.1459817e-06 -344.77099 0 27900 -344.77099 -344.77099 1.7006827e-08 6.4974737e-08 9.9568553e-08 -1.1352281e-07 -344.77099 0 27942 -344.77099 -344.77099 -2.5233764e-09 -2.7434241e-09 -5.828159e-10 -4.2438891e-09 -344.77099 0 Loop time of 13.3678 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 = -344.77098688 -344.770987968 -344.770987968 Force two-norm initial, final = 0.0214602 7.12539e-12 Force max component initial, final = 0.0140215 5.20558e-12 Final line search alpha, max atom move = 1 5.20558e-12 Iterations, force evaluations = 645 1290 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.481 | 12.481 | 12.481 | 0.0 | 93.36 Neigh | 0.022707 | 0.022707 | 0.022707 | 0.0 | 0.17 Comm | 0.2114 | 0.2114 | 0.2114 | 0.0 | 1.58 Output | 0.00024319 | 0.00024319 | 0.00024319 | 0.0 | 0.00 Modify | 0.021655 | 0.021655 | 0.021655 | 0.0 | 0.16 Other | | 0.6311 | | | 4.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5889 ave 5889 max 5889 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35846 ave 35846 max 35846 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35846 Ave neighs/atom = 309.017 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 27942 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 27942 -344.76977 -344.76977 2.1342195 -7.233765 5.4397131 8.1967104 -344.76977 0 28000 -344.76977 -344.76977 -0.21334547 0.32284946 -0.25232287 -0.71056299 -344.76977 0 28100 -344.76977 -344.76977 -0.13750698 -0.19510089 -0.067786392 -0.14963366 -344.76977 0 28200 -344.76977 -344.76977 -0.0065132633 -0.0076785441 -0.018402879 0.0065416329 -344.76977 0 28300 -344.76977 -344.76977 -0.00024793531 -0.0062040685 0.0066390488 -0.0011787863 -344.76977 0 28400 -344.76977 -344.76977 -1.2565776e-06 -1.1043126e-06 -2.518536e-06 -1.4688427e-07 -344.76977 0 28500 -344.76977 -344.76977 -1.5468968e-08 -4.0104615e-09 -2.9280877e-08 -1.3115566e-08 -344.76977 0 28505 -344.76977 -344.76977 -1.2089068e-07 -1.1528422e-07 -1.980849e-07 -4.9302912e-08 -344.76977 0 Loop time of 11.6295 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 = -344.769769258 -344.769769917 -344.769769917 Force two-norm initial, final = 0.0154038 3.08989e-10 Force max component initial, final = 0.0100542 2.42973e-10 Final line search alpha, max atom move = 1 2.42973e-10 Iterations, force evaluations = 563 1126 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.663 | 10.663 | 10.663 | 0.0 | 91.69 Neigh | 0.022679 | 0.022679 | 0.022679 | 0.0 | 0.20 Comm | 0.34045 | 0.34045 | 0.34045 | 0.0 | 2.93 Output | 0.00025201 | 0.00025201 | 0.00025201 | 0.0 | 0.00 Modify | 0.0011742 | 0.0011742 | 0.0011742 | 0.0 | 0.01 Other | | 0.6019 | | | 5.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5889 ave 5889 max 5889 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35846 ave 35846 max 35846 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35846 Ave neighs/atom = 309.017 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 28505 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 28505 -344.76904 -344.76904 1.3176579 -4.27847 3.2873372 4.9441066 -344.76904 0 28600 -344.76904 -344.76904 -0.017001129 0.062335812 -0.010701993 -0.10263721 -344.76904 0 28700 -344.76904 -344.76904 0.00032783344 -0.00091615861 0.0095925689 -0.00769291 -344.76904 0 28800 -344.76904 -344.76904 -5.1706567e-06 -2.9508136e-06 -1.2233435e-06 -1.1337813e-05 -344.76904 0 28829 -344.76904 -344.76904 -3.9352639e-05 -5.3656027e-05 -2.4298656e-05 -4.0103233e-05 -344.76904 0 Loop time of 6.70757 on 1 procs for 324 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -344.769038138 -344.769038508 -344.769038508 Force two-norm initial, final = 0.00937824 8.75745e-08 Force max component initial, final = 0.00606451 6.58155e-08 Final line search alpha, max atom move = 1 6.58155e-08 Iterations, force evaluations = 324 648 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.2751 | 6.2751 | 6.2751 | 0.0 | 93.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.097519 | 0.097519 | 0.097519 | 0.0 | 1.45 Output | 0.0001123 | 0.0001123 | 0.0001123 | 0.0 | 0.00 Modify | 0.00063467 | 0.00063467 | 0.00063467 | 0.0 | 0.01 Other | | 0.3342 | | | 4.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5889 ave 5889 max 5889 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35846 ave 35846 max 35846 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35846 Ave neighs/atom = 309.017 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 : 28829 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 28829 -344.7688 -344.7688 0.4983133 -1.3202434 1.1342878 1.6808955 -344.7688 0 28900 -344.7688 -344.7688 -0.11653866 -0.26363348 0.025757207 -0.11173969 -344.7688 0 29000 -344.7688 -344.7688 -0.11195864 -0.1485401 0.025682512 -0.21301835 -344.7688 0 29100 -344.7688 -344.7688 -0.04795643 -0.053378672 -0.015111839 -0.075378778 -344.7688 0 29200 -344.7688 -344.7688 -0.010094123 -0.0028680882 0.00097332585 -0.028387607 -344.7688 0 29300 -344.7688 -344.7688 9.1714825e-07 2.7730975e-05 -2.6737834e-05 1.758304e-06 -344.7688 0 29400 -344.7688 -344.7688 -1.5170132e-08 -2.2761439e-10 -7.4175572e-08 2.889279e-08 -344.7688 0 29467 -344.7688 -344.7688 -7.1522764e-09 -3.3092527e-09 -3.424804e-09 -1.4722772e-08 -344.7688 0 Loop time of 13.2603 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 = -344.768795127 -344.768795351 -344.768795351 Force two-norm initial, final = 0.00365684 3.25028e-11 Force max component initial, final = 0.00206181 1.80592e-11 Final line search alpha, max atom move = 1 1.80592e-11 Iterations, force evaluations = 638 1276 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.251 | 12.251 | 12.251 | 0.0 | 92.39 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1618 | 0.1618 | 0.1618 | 0.0 | 1.22 Output | 0.00022602 | 0.00022602 | 0.00022602 | 0.0 | 0.00 Modify | 0.0012991 | 0.0012991 | 0.0012991 | 0.0 | 0.01 Other | | 0.8461 | | | 6.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5889 ave 5889 max 5889 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35846 ave 35846 max 35846 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35846 Ave neighs/atom = 309.017 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 : 29467 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 29467 -344.76904 -344.76904 -0.32175846 1.6384785 -1.0185388 -1.5852151 -344.76904 0 29500 -344.76904 -344.76904 0.22209287 0.13875338 0.22633509 0.30119013 -344.76904 0 29600 -344.76904 -344.76904 0.02115783 0.049326731 0.12152454 -0.10737778 -344.76904 0 29700 -344.76904 -344.76904 -0.03471336 -0.018477403 -0.095965633 0.010302956 -344.76904 0 29800 -344.76904 -344.76904 0.030483293 0.028425701 0.033221018 0.02980316 -344.76904 0 29900 -344.76904 -344.76904 -0.00030083367 0.00065043753 -0.0064169205 0.0048639819 -344.76904 0 30000 -344.76904 -344.76904 -3.6876973e-05 -9.4894564e-05 -5.2224955e-05 3.6488601e-05 -344.76904 0 30100 -344.76904 -344.76904 -2.5824042e-08 -2.920652e-07 -3.4031749e-07 5.5491056e-07 -344.76904 0 30157 -344.76904 -344.76904 2.5979536e-09 2.235787e-09 7.9967382e-10 4.7584001e-09 -344.76904 0 Loop time of 14.2405 on 1 procs for 690 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -344.769040755 -344.769040978 -344.769040978 Force two-norm initial, final = 0.00373053 1.35621e-11 Force max component initial, final = 0.00200979 5.83674e-12 Final line search alpha, max atom move = 1 5.83674e-12 Iterations, force evaluations = 690 1380 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.146 | 13.146 | 13.146 | 0.0 | 92.31 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15664 | 0.15664 | 0.15664 | 0.0 | 1.10 Output | 0.00026178 | 0.00026178 | 0.00026178 | 0.0 | 0.00 Modify | 0.0014224 | 0.0014224 | 0.0014224 | 0.0 | 0.01 Other | | 0.9364 | | | 6.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5889 ave 5889 max 5889 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35846 ave 35846 max 35846 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35846 Ave neighs/atom = 309.017 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 : 30157 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 30157 -344.76977 -344.76977 -1.1407402 4.5949469 -3.1703976 -4.84677 -344.76977 0 30200 -344.76977 -344.76977 0.29372139 0.2239167 0.58671514 0.070532335 -344.76977 0 30300 -344.76977 -344.76977 -0.22283573 -0.32558797 -0.068887712 -0.27403153 -344.76977 0 30400 -344.76977 -344.76977 0.144399 0.074778203 0.226421 0.13199778 -344.76977 0 30500 -344.76977 -344.76977 -0.081219284 -0.1581666 -0.043600739 -0.04189051 -344.76977 0 30600 -344.76977 -344.76977 0.0052856306 0.00061006038 0.011903007 0.0033438249 -344.76977 0 30700 -344.76977 -344.76977 5.4685087e-06 -2.0532996e-05 -7.3270652e-06 4.4265588e-05 -344.76977 0 30800 -344.76977 -344.76977 -3.6313358e-08 -2.7007515e-08 -3.7544985e-08 -4.4387575e-08 -344.76977 0 30871 -344.76977 -344.76977 2.5652404e-09 3.9892554e-09 2.5116986e-09 1.1947672e-09 -344.76977 0 Loop time of 14.6667 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 = -344.769774478 -344.769774844 -344.769774844 Force two-norm initial, final = 0.00946167 6.38025e-12 Force max component initial, final = 0.00594513 4.89327e-12 Final line search alpha, max atom move = 1 4.89327e-12 Iterations, force evaluations = 714 1428 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.686 | 13.686 | 13.686 | 0.0 | 93.31 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.3416 | 0.3416 | 0.3416 | 0.0 | 2.33 Output | 0.00025773 | 0.00025773 | 0.00025773 | 0.0 | 0.00 Modify | 0.0014534 | 0.0014534 | 0.0014534 | 0.0 | 0.01 Other | | 0.6378 | | | 4.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5881 ave 5881 max 5881 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35830 ave 35830 max 35830 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35830 Ave neighs/atom = 308.879 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 : 30871 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 30871 -344.77099 -344.77099 -1.9566582 7.5466281 -5.3204468 -8.0961558 -344.77099 0 30900 -344.771 -344.771 2.2882727 2.6510696 1.9106463 2.3031023 -344.771 0 31000 -344.771 -344.771 -0.024075925 -0.032497848 0.24267669 -0.28240661 -344.771 0 31100 -344.771 -344.771 -0.016516707 0.047440285 0.0042844965 -0.1012749 -344.771 0 31200 -344.771 -344.771 -0.017733087 -0.010409438 -0.039971172 -0.0028186502 -344.771 0 31300 -344.771 -344.771 -0.0035425347 -0.002754129 -0.0034044959 -0.0044689791 -344.771 0 31329 -344.771 -344.771 -0.010416736 -0.013218552 -0.014412208 -0.0036194485 -344.771 0 Loop time of 9.48875 on 1 procs for 458 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -344.770994672 -344.770995325 -344.770995325 Force two-norm initial, final = 0.0154821 2.50059e-05 Force max component initial, final = 0.00993087 1.76782e-05 Final line search alpha, max atom move = 1 1.76782e-05 Iterations, force evaluations = 458 916 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.8342 | 8.8342 | 8.8342 | 0.0 | 93.10 Neigh | 0.0046437 | 0.0046437 | 0.0046437 | 0.0 | 0.05 Comm | 0.19162 | 0.19162 | 0.19162 | 0.0 | 2.02 Output | 0.00020289 | 0.00020289 | 0.00020289 | 0.0 | 0.00 Modify | 0.0009253 | 0.0009253 | 0.0009253 | 0.0 | 0.01 Other | | 0.4571 | | | 4.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5889 ave 5889 max 5889 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35830 ave 35830 max 35830 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35830 Ave neighs/atom = 308.879 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 : 31329 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 31329 -344.77273 -344.77273 -15.731636 2.1809176 -11.795713 -37.580112 -344.77273 0 31400 -344.77274 -344.77274 -3.2738213 -1.7924697 -4.5075531 -3.5214412 -344.77274 0 31500 -344.77274 -344.77274 0.89512054 0.34394173 1.0579507 1.2834691 -344.77274 0 31600 -344.77274 -344.77274 0.10632965 -0.075498177 -0.032738262 0.4272254 -344.77274 0 31700 -344.77274 -344.77274 -0.29120844 -0.59823484 -0.73244225 0.45705178 -344.77274 0 31800 -344.77274 -344.77274 0.064295558 0.036747884 0.13279168 0.02334711 -344.77274 0 31900 -344.77274 -344.77274 -0.0099274817 -0.010172335 -0.01127257 -0.0083375401 -344.77274 0 32000 -344.77274 -344.77274 0.00047717319 0.00058279202 0.00011987979 0.00072884776 -344.77274 0 32100 -344.77274 -344.77274 -2.3883682e-07 -2.321913e-07 -2.4198163e-07 -2.4233754e-07 -344.77274 0 32114 -344.77274 -344.77274 2.375927e-09 1.3892315e-08 -1.8041301e-10 -6.5841205e-09 -344.77274 0 Loop time of 16.3616 on 1 procs for 785 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -344.772732326 -344.772737899 -344.772737899 Force two-norm initial, final = 0.0488081 2.67763e-11 Force max component initial, final = 0.0460962 1.70402e-11 Final line search alpha, max atom move = 1 1.70402e-11 Iterations, force evaluations = 785 1570 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.281 | 15.281 | 15.281 | 0.0 | 93.40 Neigh | 0.091727 | 0.091727 | 0.091727 | 0.0 | 0.56 Comm | 0.28966 | 0.28966 | 0.28966 | 0.0 | 1.77 Output | 0.00029635 | 0.00029635 | 0.00029635 | 0.0 | 0.00 Modify | 0.017912 | 0.017912 | 0.017912 | 0.0 | 0.11 Other | | 0.6811 | | | 4.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5889 ave 5889 max 5889 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35830 ave 35830 max 35830 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35830 Ave neighs/atom = 308.879 Neighbor list builds = 12 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 32114 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 32114 -344.77497 -344.77497 -3.7003252 13.414243 -9.6725092 -14.842709 -344.77497 0 32200 -344.77497 -344.77497 -0.35080697 0.20506344 0.24380705 -1.5012914 -344.77497 0 32300 -344.77497 -344.77497 -0.038164041 -0.063022905 -0.011756733 -0.039712485 -344.77497 0 32400 -344.77497 -344.77497 -0.00013741951 -4.9804104e-05 -9.4382374e-05 -0.00026807206 -344.77497 0 32423 -344.77497 -344.77497 -5.2730388e-05 4.695322e-05 -0.00029963964 9.449526e-05 -344.77497 0 Loop time of 6.45061 on 1 procs for 309 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -344.774965753 -344.774967429 -344.774967429 Force two-norm initial, final = 0.0278395 3.91289e-07 Force max component initial, final = 0.018206 3.67537e-07 Final line search alpha, max atom move = 1 3.67537e-07 Iterations, force evaluations = 309 618 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.0597 | 6.0597 | 6.0597 | 0.0 | 93.94 Neigh | 0.022744 | 0.022744 | 0.022744 | 0.0 | 0.35 Comm | 0.10921 | 0.10921 | 0.10921 | 0.0 | 1.69 Output | 0.00012994 | 0.00012994 | 0.00012994 | 0.0 | 0.00 Modify | 0.00065422 | 0.00065422 | 0.00065422 | 0.0 | 0.01 Other | | 0.2582 | | | 4.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5889 ave 5889 max 5889 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35854 ave 35854 max 35854 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35854 Ave neighs/atom = 309.086 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 32423 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 32423 -344.77767 -344.77767 -4.4969124 16.338951 -11.814834 -18.014855 -344.77767 0 32500 -344.77767 -344.77767 0.2240749 0.32418839 0.17487686 0.17315946 -344.77767 0 32600 -344.77767 -344.77767 0.01134955 0.017180893 -0.027109306 0.043977064 -344.77767 0 32700 -344.77767 -344.77767 0.027319426 0.023754891 0.016352566 0.041850823 -344.77767 0 32800 -344.77767 -344.77767 -0.0087381593 -0.008003588 -0.020803992 0.0025931021 -344.77767 0 32900 -344.77767 -344.77767 0.0069686306 0.0066399791 0.0060539562 0.0082119565 -344.77767 0 33000 -344.77767 -344.77767 -1.6231617e-05 -2.5042668e-05 -2.2158995e-06 -2.1436285e-05 -344.77767 0 33100 -344.77767 -344.77767 1.1939601e-06 1.2614737e-06 1.3417921e-06 9.7861436e-07 -344.77767 0 33198 -344.77767 -344.77767 -1.7645263e-08 -3.074274e-08 -1.6981724e-08 -5.2113257e-09 -344.77767 0 Loop time of 15.9675 on 1 procs for 775 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -344.777670565 -344.777672944 -344.777672944 Force two-norm initial, final = 0.0338444 6.93158e-11 Force max component initial, final = 0.0220968 3.77082e-11 Final line search alpha, max atom move = 1 3.77082e-11 Iterations, force evaluations = 775 1550 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.919 | 14.919 | 14.919 | 0.0 | 93.43 Neigh | 0.002311 | 0.002311 | 0.002311 | 0.0 | 0.01 Comm | 0.23932 | 0.23932 | 0.23932 | 0.0 | 1.50 Output | 0.020629 | 0.020629 | 0.020629 | 0.0 | 0.13 Modify | 0.0015855 | 0.0015855 | 0.0015855 | 0.0 | 0.01 Other | | 0.7851 | | | 4.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5889 ave 5889 max 5889 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35830 ave 35830 max 35830 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35830 Ave neighs/atom = 308.879 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 33198 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 33198 -344.78085 -344.78085 -5.282558 19.248308 -13.951399 -21.144583 -344.78085 0 33200 -344.78085 -344.78085 -3.1391395 -5.6369123 -2.8936288 -0.88687754 -344.78085 0 33300 -344.78085 -344.78085 -0.34795413 -0.60514353 -0.39327669 -0.04544217 -344.78085 0 33400 -344.78085 -344.78085 -0.069811196 -0.20512943 -0.036674157 0.032369998 -344.78085 0 33500 -344.78085 -344.78085 -0.063547679 -0.13668901 -0.14743299 0.09347896 -344.78085 0 33600 -344.78085 -344.78085 -0.0015007813 -0.0036401881 -0.0030770633 0.0022149075 -344.78085 0 33677 -344.78085 -344.78085 3.7615345e-06 7.2600765e-06 4.1271553e-06 -1.0262831e-07 -344.78085 0 Loop time of 9.92124 on 1 procs for 479 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -344.780845251 -344.780848458 -344.780848458 Force two-norm initial, final = 0.0398026 4.70381e-08 Force max component initial, final = 0.0259356 1.28127e-08 Final line search alpha, max atom move = 1 1.28127e-08 Iterations, force evaluations = 479 958 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.1513 | 9.1513 | 9.1513 | 0.0 | 92.24 Neigh | 0.022709 | 0.022709 | 0.022709 | 0.0 | 0.23 Comm | 0.2088 | 0.2088 | 0.2088 | 0.0 | 2.10 Output | 0.0002234 | 0.0002234 | 0.0002234 | 0.0 | 0.00 Modify | 0.0010037 | 0.0010037 | 0.0010037 | 0.0 | 0.01 Other | | 0.5372 | | | 5.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5881 ave 5881 max 5881 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35830 ave 35830 max 35830 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35830 Ave neighs/atom = 308.879 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 33677 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 33677 -344.78448 -344.78448 -6.0554423 22.139745 -16.082189 -24.223883 -344.78448 0 33700 -344.78449 -344.78449 -3.1750761 -2.4604607 -2.0890664 -4.9757013 -344.78449 0 33800 -344.78449 -344.78449 0.20094839 0.41178791 0.64649492 -0.45543767 -344.78449 0 33900 -344.78449 -344.78449 -0.043164325 -0.069246649 -0.051426718 -0.0088196065 -344.78449 0 34000 -344.78449 -344.78449 -0.00025392742 0.0041505507 0.0055608919 -0.010473225 -344.78449 0 34061 -344.78449 -344.78449 5.0160082e-05 -0.00080423015 -0.00062793704 0.0015826474 -344.78449 0 Loop time of 7.98876 on 1 procs for 384 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -344.784482712 -344.784486868 -344.784486868 Force two-norm initial, final = 0.0457036 2.4396e-06 Force max component initial, final = 0.0297124 1.94125e-06 Final line search alpha, max atom move = 1 1.94125e-06 Iterations, force evaluations = 384 768 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.4528 | 7.4528 | 7.4528 | 0.0 | 93.29 Neigh | 0.10052 | 0.10052 | 0.10052 | 0.0 | 1.26 Comm | 0.21999 | 0.21999 | 0.21999 | 0.0 | 2.75 Output | 0.00015402 | 0.00015402 | 0.00015402 | 0.0 | 0.00 Modify | 0.0008018 | 0.0008018 | 0.0008018 | 0.0 | 0.01 Other | | 0.2145 | | | 2.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5881 ave 5881 max 5881 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35830 ave 35830 max 35830 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35830 Ave neighs/atom = 308.879 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 : 34061 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 34061 -344.78857 -344.78857 -6.8134837 25.00962 -18.206591 -27.24348 -344.78857 0 34100 -344.78858 -344.78858 -0.074901879 0.53812647 1.8493334 -2.6121655 -344.78858 0 34200 -344.78858 -344.78858 -0.19630934 -0.24862168 0.089835763 -0.43014209 -344.78858 0 34300 -344.78858 -344.78858 0.24038442 0.34697013 0.090278313 0.28390482 -344.78858 0 34400 -344.78858 -344.78858 0.030507889 0.033177156 0.063711184 -0.0053646743 -344.78858 0 34500 -344.78858 -344.78858 0.0035579635 0.011163373 0.0063969173 -0.0068863992 -344.78858 0 34600 -344.78858 -344.78858 -5.9765439e-06 -4.9550743e-07 -3.0733302e-06 -1.4360794e-05 -344.78858 0 34700 -344.78858 -344.78858 -3.129251e-07 -8.1704082e-07 -9.6311085e-07 8.4137638e-07 -344.78858 0 34751 -344.78858 -344.78858 -4.4177903e-09 -4.1954814e-09 -6.8684799e-09 -2.1894098e-09 -344.78858 0 Loop time of 14.2789 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 = -344.788574721 -344.788579938 -344.788579938 Force two-norm initial, final = 0.0515358 1.10713e-11 Force max component initial, final = 0.033416 8.42469e-12 Final line search alpha, max atom move = 1 8.42469e-12 Iterations, force evaluations = 690 1380 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.323 | 13.323 | 13.323 | 0.0 | 93.31 Neigh | 0.068039 | 0.068039 | 0.068039 | 0.0 | 0.48 Comm | 0.23052 | 0.23052 | 0.23052 | 0.0 | 1.61 Output | 0.00026512 | 0.00026512 | 0.00026512 | 0.0 | 0.00 Modify | 0.001483 | 0.001483 | 0.001483 | 0.0 | 0.01 Other | | 0.6552 | | | 4.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5889 ave 5889 max 5889 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35830 ave 35830 max 35830 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35830 Ave neighs/atom = 308.879 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 : 34751 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 34751 -344.79311 -344.79311 -7.5548175 27.857551 -20.321723 -30.200281 -344.79311 0 34800 -344.79312 -344.79312 -0.88828279 -0.17662205 -1.7555423 -0.73268401 -344.79312 0 34900 -344.79312 -344.79312 0.042087293 -0.030129516 0.060036441 0.096354955 -344.79312 0 35000 -344.79312 -344.79312 0.065239866 0.17325933 -0.1193062 0.14176647 -344.79312 0 35100 -344.79312 -344.79312 0.00387217 0.0028953368 0.020410979 -0.011689806 -344.79312 0 35200 -344.79312 -344.79312 -8.4552968e-07 9.2734553e-07 -1.5616268e-06 -1.9023078e-06 -344.79312 0 35279 -344.79312 -344.79312 4.6776417e-08 -4.3566905e-09 1.0737629e-07 3.7309649e-08 -344.79312 0 Loop time of 10.955 on 1 procs for 528 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -344.793111901 -344.79311828 -344.79311828 Force two-norm initial, final = 0.0572942 1.63822e-10 Force max component initial, final = 0.0370425 1.31704e-10 Final line search alpha, max atom move = 1 1.31704e-10 Iterations, force evaluations = 528 1056 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.093 | 10.093 | 10.093 | 0.0 | 92.13 Neigh | 0.060009 | 0.060009 | 0.060009 | 0.0 | 0.55 Comm | 0.2085 | 0.2085 | 0.2085 | 0.0 | 1.90 Output | 0.020583 | 0.020583 | 0.020583 | 0.0 | 0.19 Modify | 0.0010667 | 0.0010667 | 0.0010667 | 0.0 | 0.01 Other | | 0.5718 | | | 5.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5889 ave 5889 max 5889 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35830 ave 35830 max 35830 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35830 Ave neighs/atom = 308.879 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 : 35279 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 35279 -344.79811 -344.79811 0.22575168 37.222127 -11.136226 -25.408646 -344.79811 0 35300 -344.79811 -344.79811 -3.223631 -2.4816181 -7.5360289 0.34675405 -344.79811 0 35400 -344.79811 -344.79811 -0.19325696 -0.16751991 -0.17282514 -0.23942584 -344.79811 0 35500 -344.79811 -344.79811 -0.0077162758 0.0023778828 0.00094268409 -0.026469394 -344.79811 0 35536 -344.79811 -344.79811 -0.021696322 -0.0089164902 -0.009502448 -0.046670027 -344.79811 0 Loop time of 5.35949 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 = -344.798106378 -344.798112326 -344.798112326 Force two-norm initial, final = 0.0580547 6.1775e-05 Force max component initial, final = 0.0456548 5.72439e-05 Final line search alpha, max atom move = 1 5.72439e-05 Iterations, force evaluations = 257 514 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.0031 | 5.0031 | 5.0031 | 0.0 | 93.35 Neigh | 0.0023041 | 0.0023041 | 0.0023041 | 0.0 | 0.04 Comm | 0.056682 | 0.056682 | 0.056682 | 0.0 | 1.06 Output | 0.00012207 | 0.00012207 | 0.00012207 | 0.0 | 0.00 Modify | 0.00054431 | 0.00054431 | 0.00054431 | 0.0 | 0.01 Other | | 0.2968 | | | 5.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5889 ave 5889 max 5889 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35862 ave 35862 max 35862 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35862 Ave neighs/atom = 309.155 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 : 35536 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 35536 -344.80353 -344.80353 -9.0868281 33.415444 -24.665136 -36.010793 -344.80353 0 35600 -344.80354 -344.80354 1.1171772 1.1060203 -0.078938279 2.3244495 -344.80354 0 35700 -344.80354 -344.80354 0.095593402 0.10640871 0.11718779 0.063183708 -344.80354 0 35800 -344.80354 -344.80354 0.10068173 0.026922115 -0.0092292093 0.28435227 -344.80354 0 35900 -344.80354 -344.80354 -0.0056995004 -0.057995952 0.046245713 -0.0053482616 -344.80354 0 36000 -344.80354 -344.80354 2.9253837e-07 4.605543e-06 -4.443876e-06 7.1594815e-07 -344.80354 0 36100 -344.80354 -344.80354 5.4183384e-07 4.9756112e-07 5.2021225e-07 6.0772815e-07 -344.80354 0 36149 -344.80354 -344.80354 -1.4473773e-07 -1.4300427e-07 -1.9545588e-07 -9.5753052e-08 -344.80354 0 Loop time of 12.7287 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 = -344.803527501 -344.803536488 -344.803536488 Force two-norm initial, final = 0.0686791 3.20101e-10 Force max component initial, final = 0.044169 2.39737e-10 Final line search alpha, max atom move = 1 2.39737e-10 Iterations, force evaluations = 613 1226 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.001 | 12.001 | 12.001 | 0.0 | 94.28 Neigh | 0.029761 | 0.029761 | 0.029761 | 0.0 | 0.23 Comm | 0.1526 | 0.1526 | 0.1526 | 0.0 | 1.20 Output | 0.00024152 | 0.00024152 | 0.00024152 | 0.0 | 0.00 Modify | 0.0012627 | 0.0012627 | 0.0012627 | 0.0 | 0.01 Other | | 0.5436 | | | 4.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5881 ave 5881 max 5881 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35862 ave 35862 max 35862 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35862 Ave neighs/atom = 309.155 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 : 36149 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 36149 -344.80936 -344.80936 -9.742983 36.182067 -26.738994 -38.672022 -344.80936 0 36200 -344.80937 -344.80937 0.92925484 -0.57580865 -0.56729365 3.9308668 -344.80937 0 36300 -344.80937 -344.80937 0.84488376 0.33647843 0.40649384 1.791679 -344.80937 0 36400 -344.80937 -344.80937 0.1105544 0.12556032 0.12386735 0.082235545 -344.80937 0 36500 -344.80937 -344.80937 -0.014598306 -0.0181514 -0.036844462 0.011200944 -344.80937 0 36511 -344.80937 -344.80937 -0.031249467 -0.037573625 -0.040760899 -0.015413879 -344.80937 0 Loop time of 7.65279 on 1 procs for 362 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -344.80935994 -344.809370335 -344.809370335 Force two-norm initial, final = 0.0741086 8.31568e-05 Force max component initial, final = 0.0474327 4.9995e-05 Final line search alpha, max atom move = 1 4.9995e-05 Iterations, force evaluations = 362 724 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.0139 | 7.0139 | 7.0139 | 0.0 | 91.65 Neigh | 0.069064 | 0.069064 | 0.069064 | 0.0 | 0.90 Comm | 0.162 | 0.162 | 0.162 | 0.0 | 2.12 Output | 0.000144 | 0.000144 | 0.000144 | 0.0 | 0.00 Modify | 0.00073385 | 0.00073385 | 0.00073385 | 0.0 | 0.01 Other | | 0.4069 | | | 5.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5881 ave 5881 max 5881 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35862 ave 35862 max 35862 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35862 Ave neighs/atom = 309.155 Neighbor list builds = 10 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 36511 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 36511 -344.81562 -344.81562 -23.386938 30.536691 -33.165688 -67.531816 -344.81562 0 36600 -344.81564 -344.81564 -0.33225549 -0.55064047 -0.15986205 -0.28626396 -344.81564 0 36700 -344.81564 -344.81564 0.14689141 0.26241484 0.0095852838 0.1686741 -344.81564 0 36800 -344.81564 -344.81564 -0.049634607 -0.015674799 -0.34114834 0.20791932 -344.81564 0 36900 -344.81564 -344.81564 0.040415992 -0.063867621 -0.026537335 0.21165293 -344.81564 0 37000 -344.81564 -344.81564 8.6724683e-05 0.0012848816 0.0014874245 -0.0025121321 -344.81564 0 37100 -344.81564 -344.81564 -6.175524e-06 -6.7445062e-06 -7.8754986e-06 -3.9065671e-06 -344.81564 0 37200 -344.81564 -344.81564 -1.2873541e-07 7.5857488e-07 -8.4358596e-07 -3.0119514e-07 -344.81564 0 37258 -344.81564 -344.81564 -4.9453528e-08 -6.3906407e-08 2.3217674e-07 -3.1663092e-07 -344.81564 0 Loop time of 15.5021 on 1 procs for 747 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -344.815623333 -344.815642004 -344.815642004 Force two-norm initial, final = 0.100886 4.93984e-10 Force max component initial, final = 0.0828296 3.88359e-10 Final line search alpha, max atom move = 1 3.88359e-10 Iterations, force evaluations = 747 1494 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.316 | 14.316 | 14.316 | 0.0 | 92.35 Neigh | 0.13705 | 0.13705 | 0.13705 | 0.0 | 0.88 Comm | 0.28763 | 0.28763 | 0.28763 | 0.0 | 1.86 Output | 0.00028205 | 0.00028205 | 0.00028205 | 0.0 | 0.00 Modify | 0.0015597 | 0.0015597 | 0.0015597 | 0.0 | 0.01 Other | | 0.7595 | | | 4.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5880 ave 5880 max 5880 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35862 ave 35862 max 35862 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35862 Ave neighs/atom = 309.155 Neighbor list builds = 16 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 37258 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 37258 -344.82229 -344.82229 -11.153979 41.590888 -30.939472 -44.113355 -344.82229 0 37300 -344.8223 -344.8223 0.04426171 -0.20766877 1.0849248 -0.74447088 -344.8223 0 37400 -344.8223 -344.8223 0.25032787 0.73314332 0.60396745 -0.58612717 -344.8223 0 37500 -344.8223 -344.8223 0.012875383 0.1142205 0.013328582 -0.088922933 -344.8223 0 37600 -344.8223 -344.8223 -0.0067495441 -0.0069816406 -0.0021654098 -0.011101582 -344.8223 0 37700 -344.8223 -344.8223 -0.00029100522 -0.00048084525 -0.00036910349 -2.3066929e-05 -344.8223 0 37708 -344.8223 -344.8223 -0.00051121103 -0.00021349588 -0.001117673 -0.00020246416 -344.8223 0 Loop time of 9.41871 on 1 procs for 450 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -344.822285527 -344.82229895 -344.82229895 Force two-norm initial, final = 0.0849856 1.42268e-06 Force max component initial, final = 0.0541049 1.37083e-06 Final line search alpha, max atom move = 1 1.37083e-06 Iterations, force evaluations = 450 900 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.6431 | 8.6431 | 8.6431 | 0.0 | 91.77 Neigh | 0.098359 | 0.098359 | 0.098359 | 0.0 | 1.04 Comm | 0.16771 | 0.16771 | 0.16771 | 0.0 | 1.78 Output | 0.00020981 | 0.00020981 | 0.00020981 | 0.0 | 0.00 Modify | 0.017224 | 0.017224 | 0.017224 | 0.0 | 0.18 Other | | 0.4921 | | | 5.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5880 ave 5880 max 5880 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35862 ave 35862 max 35862 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35862 Ave neighs/atom = 309.155 Neighbor list builds = 18 Dangerous builds = 13 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 37708 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 37708 -344.82931 -344.82931 -11.752423 44.234898 -32.98496 -46.507207 -344.82931 0 37800 -344.82932 -344.82932 -0.96384646 -1.5189099 -0.89082412 -0.4818054 -344.82932 0 37900 -344.82932 -344.82932 0.0099655486 0.20485326 -0.29549482 0.1205382 -344.82932 0 38000 -344.82932 -344.82932 0.0037999331 0.0027953511 0.0054940322 0.0031104158 -344.82932 0 38100 -344.82932 -344.82932 -5.9897479e-07 -3.6346697e-05 1.2511345e-05 2.2038427e-05 -344.82932 0 38200 -344.82932 -344.82932 -2.0665496e-08 -6.5737451e-08 -3.5148017e-08 3.8888981e-08 -344.82932 0 38202 -344.82932 -344.82932 9.7233786e-09 1.5381522e-08 7.1432235e-09 6.6453903e-09 -344.82932 0 Loop time of 10.3264 on 1 procs for 494 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -344.829305104 -344.829320058 -344.829320058 Force two-norm initial, final = 0.090084 4.14156e-11 Force max component initial, final = 0.0570403 1.88644e-11 Final line search alpha, max atom move = 1 1.88644e-11 Iterations, force evaluations = 494 988 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.4485 | 9.4485 | 9.4485 | 0.0 | 91.50 Neigh | 0.12053 | 0.12053 | 0.12053 | 0.0 | 1.17 Comm | 0.088839 | 0.088839 | 0.088839 | 0.0 | 0.86 Output | 0.00020814 | 0.00020814 | 0.00020814 | 0.0 | 0.00 Modify | 0.0010133 | 0.0010133 | 0.0010133 | 0.0 | 0.01 Other | | 0.6673 | | | 6.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5880 ave 5880 max 5880 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35862 ave 35862 max 35862 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35862 Ave neighs/atom = 309.155 Neighbor list builds = 16 Dangerous builds = 11 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 38202 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 38202 -344.83667 -344.83667 -12.318421 46.833788 -35.011582 -48.777469 -344.83667 0 38300 -344.83669 -344.83669 3.301462 3.2015562 3.2305012 3.4723286 -344.83669 0 38400 -344.83669 -344.83669 0.027366683 -0.53003528 0.31313338 0.29900195 -344.83669 0 38500 -344.83669 -344.83669 0.012264173 0.018566244 0.0069188883 0.011307386 -344.83669 0 38581 -344.83669 -344.83669 -9.2309825e-06 -0.0011025281 0.00013714657 0.00093768854 -344.83669 0 Loop time of 7.93484 on 1 procs for 379 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 = -344.836670842 -344.836687337 -344.836687337 Force two-norm initial, final = 0.095037 8.10881e-06 Force max component initial, final = 0.059824 1.45719e-06 Final line search alpha, max atom move = 1 1.45719e-06 Iterations, force evaluations = 379 758 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.4065 | 7.4065 | 7.4065 | 0.0 | 93.34 Neigh | 0.093412 | 0.093412 | 0.093412 | 0.0 | 1.18 Comm | 0.16274 | 0.16274 | 0.16274 | 0.0 | 2.05 Output | 0.00012827 | 0.00012827 | 0.00012827 | 0.0 | 0.00 Modify | 0.00074434 | 0.00074434 | 0.00074434 | 0.0 | 0.01 Other | | 0.2713 | | | 3.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5880 ave 5880 max 5880 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35862 ave 35862 max 35862 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35862 Ave neighs/atom = 309.155 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 : 38581 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 38581 -344.84438 -344.84438 -4.3332622 55.946047 -25.707681 -43.238153 -344.84438 0 38600 -344.8444 -344.8444 12.055327 14.397399 9.6555835 12.112999 -344.8444 0 38700 -344.8444 -344.8444 -1.0837383 -0.79030384 -1.1487549 -1.3121561 -344.8444 0 38800 -344.8444 -344.8444 -0.44920755 0.0045342244 0.028873002 -1.3810299 -344.8444 0 38900 -344.8444 -344.8444 -0.26010993 0.067133894 0.093212522 -0.94067621 -344.8444 0 39000 -344.8444 -344.8444 0.0050689784 0.0081588451 0.0075253118 -0.00047722153 -344.8444 0 39052 -344.8444 -344.8444 0.00037152033 0.0009751046 -0.00039671777 0.00053617416 -344.8444 0 Loop time of 9.76875 on 1 procs for 471 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -344.844381246 -344.844397076 -344.844397076 Force two-norm initial, final = 0.0939691 3.28476e-06 Force max component initial, final = 0.0686152 1.19587e-06 Final line search alpha, max atom move = 1 1.19587e-06 Iterations, force evaluations = 471 942 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.0819 | 9.0819 | 9.0819 | 0.0 | 92.97 Neigh | 0.070428 | 0.070428 | 0.070428 | 0.0 | 0.72 Comm | 0.22522 | 0.22522 | 0.22522 | 0.0 | 2.31 Output | 0.00019169 | 0.00019169 | 0.00019169 | 0.0 | 0.00 Modify | 0.00096726 | 0.00096726 | 0.00096726 | 0.0 | 0.01 Other | | 0.39 | | | 3.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5880 ave 5880 max 5880 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35854 ave 35854 max 35854 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35854 Ave neighs/atom = 309.086 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 : 39052 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 39052 -344.85242 -344.85242 -9.1819568 62.207881 -37.728452 -52.025299 -344.85242 0 39100 -344.85244 -344.85244 -2.1186401 -3.3894856 -1.6824135 -1.2840212 -344.85244 0 39200 -344.85244 -344.85244 0.30568401 0.083915488 0.57835898 0.25477756 -344.85244 0 39300 -344.85244 -344.85244 0.087000222 0.089341725 0.073758121 0.09790082 -344.85244 0 39400 -344.85244 -344.85244 0.016709878 -0.022377897 0.019625489 0.05288204 -344.85244 0 39500 -344.85244 -344.85244 -1.0862396e-06 -8.8143849e-06 -1.9485597e-05 2.5041263e-05 -344.85244 0 39554 -344.85244 -344.85244 -1.3463725e-06 -2.7735005e-08 -2.4576951e-06 -1.5536873e-06 -344.85244 0 Loop time of 10.4621 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 = -344.852416888 -344.852436184 -344.852436184 Force two-norm initial, final = 0.111286 4.24643e-09 Force max component initial, final = 0.0762947 3.01427e-09 Final line search alpha, max atom move = 1 3.01427e-09 Iterations, force evaluations = 502 1004 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.804 | 9.804 | 9.804 | 0.0 | 93.71 Neigh | 0.079599 | 0.079599 | 0.079599 | 0.0 | 0.76 Comm | 0.19086 | 0.19086 | 0.19086 | 0.0 | 1.82 Output | 0.00018716 | 0.00018716 | 0.00018716 | 0.0 | 0.00 Modify | 0.0010343 | 0.0010343 | 0.0010343 | 0.0 | 0.01 Other | | 0.3864 | | | 3.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5879 ave 5879 max 5879 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35854 ave 35854 max 35854 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35854 Ave neighs/atom = 309.086 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 : 39554 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 39554 -344.86075 -344.86075 -13.971423 54.080955 -41.133057 -54.862166 -344.86075 0 39600 -344.86077 -344.86077 -0.41301019 0.48167253 -0.91384337 -0.80685972 -344.86077 0 39700 -344.86077 -344.86077 -0.20158421 0.25965648 -0.074842302 -0.78956682 -344.86077 0 39800 -344.86077 -344.86077 0.04897308 0.16033963 0.027292238 -0.040712625 -344.86077 0 39900 -344.86077 -344.86077 0.0011348942 0.011132711 -0.0030789469 -0.004649081 -344.86077 0 39981 -344.86077 -344.86077 4.7381379e-06 0.00021124714 -0.00021651935 1.948662e-05 -344.86077 0 Loop time of 8.94665 on 1 procs for 427 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -344.860753456 -344.860774508 -344.860774508 Force two-norm initial, final = 0.10892 3.72438e-07 Force max component initial, final = 0.0672849 2.65549e-07 Final line search alpha, max atom move = 1 2.65549e-07 Iterations, force evaluations = 427 854 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.3266 | 8.3266 | 8.3266 | 0.0 | 93.07 Neigh | 0.087449 | 0.087449 | 0.087449 | 0.0 | 0.98 Comm | 0.12113 | 0.12113 | 0.12113 | 0.0 | 1.35 Output | 0.00015402 | 0.00015402 | 0.00015402 | 0.0 | 0.00 Modify | 0.00089121 | 0.00089121 | 0.00089121 | 0.0 | 0.01 Other | | 0.4104 | | | 4.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5879 ave 5879 max 5879 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35854 ave 35854 max 35854 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35854 Ave neighs/atom = 309.086 Neighbor list builds = 12 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 39981 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 39981 -344.86935 -344.86935 -14.388103 56.46303 -43.075481 -56.551858 -344.86935 0 40000 -344.86937 -344.86937 0.41511625 -4.457386 -3.7298332 9.432568 -344.86937 0 40100 -344.86937 -344.86937 -0.36791123 -0.57983757 -0.2648624 -0.2590337 -344.86937 0 40200 -344.86937 -344.86937 -0.076305894 -0.017131353 -0.21877611 0.0069897768 -344.86937 0 40300 -344.86937 -344.86937 -0.026303587 -0.070135361 0.038409042 -0.047184441 -344.86937 0 40400 -344.86937 -344.86937 -0.005912069 -0.0091282028 0.003050158 -0.011658162 -344.86937 0 40500 -344.86937 -344.86937 -6.9685982e-07 1.2574014e-05 1.3090583e-05 -2.7755177e-05 -344.86937 0 40600 -344.86937 -344.86937 3.6017208e-08 3.4938968e-07 -1.1389282e-07 -1.2744523e-07 -344.86937 0 40683 -344.86937 -344.86937 8.5893298e-09 4.8691574e-09 1.0976616e-08 9.9222161e-09 -344.86937 0 Loop time of 14.5801 on 1 procs for 702 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -344.869350281 -344.869372747 -344.869372747 Force two-norm initial, final = 0.113197 2.18161e-11 Force max component initial, final = 0.0693562 1.34621e-11 Final line search alpha, max atom move = 1 1.34621e-11 Iterations, force evaluations = 702 1404 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.404 | 13.404 | 13.404 | 0.0 | 91.93 Neigh | 0.13483 | 0.13483 | 0.13483 | 0.0 | 0.92 Comm | 0.27679 | 0.27679 | 0.27679 | 0.0 | 1.90 Output | 0.00025606 | 0.00025606 | 0.00025606 | 0.0 | 0.00 Modify | 0.001425 | 0.001425 | 0.001425 | 0.0 | 0.01 Other | | 0.7628 | | | 5.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5879 ave 5879 max 5879 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35854 ave 35854 max 35854 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35854 Ave neighs/atom = 309.086 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 : 40683 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 40683 -344.87818 -344.87818 -10.478247 69.230258 -43.568375 -57.096625 -344.87818 0 40700 -344.8782 -344.8782 -1.5548689 1.2104865 -0.55540444 -5.3196887 -344.8782 0 40800 -344.87821 -344.87821 -1.3669401 -2.1362041 -0.82720492 -1.1374111 -344.87821 0 40900 -344.87821 -344.87821 -0.11479316 -0.15872407 -0.35526843 0.16961303 -344.87821 0 41000 -344.87821 -344.87821 0.081304084 -0.044741503 0.079961848 0.20869191 -344.87821 0 41100 -344.87821 -344.87821 -0.0049040388 -0.008140827 -0.006053925 -0.00051736422 -344.87821 0 41200 -344.87821 -344.87821 -0.0067523197 -0.015169707 -0.011612059 0.0065248068 -344.87821 0 41300 -344.87821 -344.87821 -0.001601884 0.0019289003 0.0014145585 -0.0081491108 -344.87821 0 41400 -344.87821 -344.87821 8.9195371e-06 0.00015016816 -0.00026984335 0.0001464338 -344.87821 0 41466 -344.87821 -344.87821 -2.9259563e-09 -1.7671027e-06 1.9366098e-06 -1.78285e-07 -344.87821 0 Loop time of 16.3919 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 = -344.878182776 -344.878206378 -344.878206378 Force two-norm initial, final = 0.124071 5.00231e-09 Force max component initial, final = 0.084904 2.3751e-09 Final line search alpha, max atom move = 1 2.3751e-09 Iterations, force evaluations = 783 1566 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.141 | 15.141 | 15.141 | 0.0 | 92.37 Neigh | 0.14399 | 0.14399 | 0.14399 | 0.0 | 0.88 Comm | 0.26169 | 0.26169 | 0.26169 | 0.0 | 1.60 Output | 0.020572 | 0.020572 | 0.020572 | 0.0 | 0.13 Modify | 0.0017223 | 0.0017223 | 0.0017223 | 0.0 | 0.01 Other | | 0.8233 | | | 5.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5879 ave 5879 max 5879 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35838 ave 35838 max 35838 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35838 Ave neighs/atom = 308.948 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 : 41466 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 41466 -344.88725 -344.88725 -15.171381 60.837668 -46.909256 -59.442555 -344.88725 0 41500 -344.88727 -344.88727 -0.46759088 0.46413796 -0.86348536 -1.0034253 -344.88727 0 41600 -344.88728 -344.88728 -0.41750167 0.69275181 -0.79133533 -1.1539215 -344.88728 0 41700 -344.88728 -344.88728 0.037172283 -0.0057364223 -0.030040514 0.14729378 -344.88728 0 41800 -344.88728 -344.88728 0.091017386 0.11802438 -0.051825732 0.20685351 -344.88728 0 41900 -344.88728 -344.88728 -0.014099654 -0.0053768185 -0.021138227 -0.015783918 -344.88728 0 42000 -344.88728 -344.88728 -5.874175e-06 -1.1349935e-05 2.2398561e-06 -8.5124459e-06 -344.88728 0 42100 -344.88728 -344.88728 -2.0911769e-07 -2.4357386e-06 3.2266166e-06 -1.418231e-06 -344.88728 0 42143 -344.88728 -344.88728 -9.8877717e-08 6.1409828e-08 -8.6806115e-08 -2.7123686e-07 -344.88728 0 Loop time of 14.1234 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 = -344.887250267 -344.887275326 -344.887275326 Force two-norm initial, final = 0.121049 3.67319e-10 Force max component initial, final = 0.0746105 3.32645e-10 Final line search alpha, max atom move = 1 3.32645e-10 Iterations, force evaluations = 677 1354 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.111 | 13.111 | 13.111 | 0.0 | 92.83 Neigh | 0.066999 | 0.066999 | 0.066999 | 0.0 | 0.47 Comm | 0.28314 | 0.28314 | 0.28314 | 0.0 | 2.00 Output | 0.00031042 | 0.00031042 | 0.00031042 | 0.0 | 0.00 Modify | 0.0013881 | 0.0013881 | 0.0013881 | 0.0 | 0.01 Other | | 0.6607 | | | 4.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5879 ave 5879 max 5879 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35855 ave 35855 max 35855 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35855 Ave neighs/atom = 309.095 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 : 42143 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 42143 -344.8965 -344.8965 -15.45244 63.016481 -48.768369 -60.605434 -344.8965 0 42200 -344.89652 -344.89652 -0.26114805 -0.15590256 -0.10947073 -0.51807085 -344.89652 0 42300 -344.89652 -344.89652 -0.37576206 -0.33350908 -0.25532907 -0.53844803 -344.89652 0 42400 -344.89652 -344.89652 -0.24330358 -0.07413229 -0.13095296 -0.5248255 -344.89652 0 42500 -344.89652 -344.89652 -0.12321143 0.0061498364 -0.18230461 -0.1934795 -344.89652 0 42600 -344.89652 -344.89652 -0.0028875644 0.030133932 -0.032371331 -0.0064252943 -344.89652 0 42657 -344.89652 -344.89652 0.0096981954 0.0088723208 0.0059924874 0.014229778 -344.89652 0 Loop time of 10.6769 on 1 procs for 514 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -344.896498775 -344.89652497 -344.89652497 Force two-norm initial, final = 0.124719 2.32618e-05 Force max component initial, final = 0.0772814 1.74512e-05 Final line search alpha, max atom move = 1 1.74512e-05 Iterations, force evaluations = 514 1028 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.9402 | 9.9402 | 9.9402 | 0.0 | 93.10 Neigh | 0.069234 | 0.069234 | 0.069234 | 0.0 | 0.65 Comm | 0.15069 | 0.15069 | 0.15069 | 0.0 | 1.41 Output | 0.00018668 | 0.00018668 | 0.00018668 | 0.0 | 0.00 Modify | 0.017398 | 0.017398 | 0.017398 | 0.0 | 0.16 Other | | 0.4991 | | | 4.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5870 ave 5870 max 5870 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35870 ave 35870 max 35870 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35870 Ave neighs/atom = 309.224 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 : 42657 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 42657 -344.90592 -344.90592 -7.1734478 82.31667 -49.88451 -53.952503 -344.90592 0 42700 -344.90595 -344.90595 1.2477084 0.49336614 2.0433195 1.2064396 -344.90595 0 42800 -344.90595 -344.90595 0.17499784 0.57179711 0.42596985 -0.47277344 -344.90595 0 42900 -344.90595 -344.90595 -0.34625239 -0.23826096 -0.25085574 -0.54964048 -344.90595 0 43000 -344.90595 -344.90595 -0.18985108 -0.052909471 -0.070436911 -0.44620686 -344.90595 0 43100 -344.90595 -344.90595 -0.029870733 -0.095272738 0.017441838 -0.011781299 -344.90595 0 43200 -344.90595 -344.90595 -0.0040246989 -0.0031844431 -0.0056107394 -0.0032789142 -344.90595 0 43266 -344.90595 -344.90595 -3.9959685e-07 5.1712336e-06 -6.5277283e-06 1.5770408e-07 -344.90595 0 Loop time of 12.6572 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 = -344.9059228 -344.905947935 -344.905947935 Force two-norm initial, final = 0.137034 3.39172e-08 Force max component initial, final = 0.100949 8.41251e-09 Final line search alpha, max atom move = 1 8.41251e-09 Iterations, force evaluations = 609 1218 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.622 | 11.622 | 11.622 | 0.0 | 91.82 Neigh | 0.070417 | 0.070417 | 0.070417 | 0.0 | 0.56 Comm | 0.31136 | 0.31136 | 0.31136 | 0.0 | 2.46 Output | 0.00022674 | 0.00022674 | 0.00022674 | 0.0 | 0.00 Modify | 0.0012455 | 0.0012455 | 0.0012455 | 0.0 | 0.01 Other | | 0.6523 | | | 5.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5878 ave 5878 max 5878 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35870 ave 35870 max 35870 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35870 Ave neighs/atom = 309.224 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 : 43266 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 43266 -344.91549 -344.91549 -16.005879 66.847344 -52.383201 -62.481782 -344.91549 0 43300 -344.91551 -344.91551 -0.76475685 -2.0615712 -5.1074451 4.8747457 -344.91551 0 43400 -344.91552 -344.91552 -0.0012929438 0.31860457 0.30908318 -0.63156658 -344.91552 0 43500 -344.91552 -344.91552 -0.087489149 -0.062006747 -0.034290558 -0.16617014 -344.91552 0 43600 -344.91552 -344.91552 0.016410205 0.034961858 0.02172443 -0.0074556739 -344.91552 0 43700 -344.91552 -344.91552 -0.0062819143 -0.002520081 -0.0019155723 -0.01441009 -344.91552 0 43800 -344.91552 -344.91552 0.007538781 0.0076609375 0.0073345838 0.0076208218 -344.91552 0 43845 -344.91552 -344.91552 -0.003732947 -0.0071871431 -0.0064969013 0.0024852033 -344.91552 0 Loop time of 12.0266 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 = -344.915488467 -344.915516675 -344.915516675 Force two-norm initial, final = 0.131261 1.50225e-05 Force max component initial, final = 0.0819775 8.81332e-06 Final line search alpha, max atom move = 1 8.81332e-06 Iterations, force evaluations = 579 1158 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.093 | 11.093 | 11.093 | 0.0 | 92.24 Neigh | 0.1003 | 0.1003 | 0.1003 | 0.0 | 0.83 Comm | 0.17537 | 0.17537 | 0.17537 | 0.0 | 1.46 Output | 0.0002389 | 0.0002389 | 0.0002389 | 0.0 | 0.00 Modify | 0.0011582 | 0.0011582 | 0.0011582 | 0.0 | 0.01 Other | | 0.6568 | | | 5.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5878 ave 5878 max 5878 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35870 ave 35870 max 35870 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35870 Ave neighs/atom = 309.224 Neighbor list builds = 16 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 43845 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 43845 -344.92515 -344.92515 -16.135341 68.776071 -54.145154 -63.03694 -344.92515 0 43900 -344.92518 -344.92518 -1.6481158 -8.9905858 -0.12791558 4.174154 -344.92518 0 44000 -344.92518 -344.92518 -0.1210241 0.48040324 -0.18312301 -0.66035251 -344.92518 0 44100 -344.92518 -344.92518 0.034754044 0.10477579 0.031184087 -0.031697748 -344.92518 0 44200 -344.92518 -344.92518 -0.012840595 -0.031502952 -0.0055884041 -0.0014304296 -344.92518 0 44300 -344.92518 -344.92518 0.0024859225 -0.00039090885 -0.0048944126 0.012743089 -344.92518 0 44400 -344.92518 -344.92518 0.014783875 0.010531127 0.015404428 0.018416069 -344.92518 0 44500 -344.92518 -344.92518 8.2657439e-05 0.0068657275 -0.0025148812 -0.004102874 -344.92518 0 44600 -344.92518 -344.92518 -1.5203511e-08 -3.1845482e-09 -4.5175243e-08 2.7492586e-09 -344.92518 0 44700 -344.92518 -344.92518 1.5352357e-09 -3.6577884e-09 -5.6136748e-09 1.387717e-08 -344.92518 0 44741 -344.92518 -344.92518 -9.7560396e-10 -4.1664237e-09 6.4141618e-10 5.9819566e-10 -344.92518 0 Loop time of 18.537 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 = -344.925145391 -344.925180132 -344.925180132 Force two-norm initial, final = 0.134237 5.89948e-12 Force max component initial, final = 0.0843418 5.10891e-12 Final line search alpha, max atom move = 1 5.10891e-12 Iterations, force evaluations = 896 1791 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.041 | 17.041 | 17.041 | 0.0 | 91.93 Neigh | 0.19424 | 0.19424 | 0.19424 | 0.0 | 1.05 Comm | 0.30962 | 0.30962 | 0.30962 | 0.0 | 1.67 Output | 0.00032401 | 0.00032401 | 0.00032401 | 0.0 | 0.00 Modify | 0.0018704 | 0.0018704 | 0.0018704 | 0.0 | 0.01 Other | | 0.9904 | | | 5.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5878 ave 5878 max 5878 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35870 ave 35870 max 35870 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35870 Ave neighs/atom = 309.224 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 : 44741 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 44741 -344.93487 -344.93487 -16.21519 70.627148 -55.854459 -63.418258 -344.93487 0 44800 -344.9349 -344.9349 3.271923 6.3171614 1.8802481 1.6183596 -344.9349 0 44900 -344.9349 -344.9349 0.073409693 -0.043016999 0.17706071 0.086185372 -344.9349 0 45000 -344.9349 -344.9349 0.043997835 0.008176871 0.055716355 0.068100277 -344.9349 0 45100 -344.9349 -344.9349 -0.015283751 -0.028970389 -0.0088549372 -0.008025925 -344.9349 0 45200 -344.9349 -344.9349 0.00035086989 0.010977459 -0.0058686897 -0.0040561599 -344.9349 0 45300 -344.9349 -344.9349 -0.00042953232 -0.0013394112 0.00026737468 -0.00021656047 -344.9349 0 45400 -344.9349 -344.9349 -0.0002499823 -0.00055222892 -0.00029474587 9.7027888e-05 -344.9349 0 45459 -344.9349 -344.9349 2.2102485e-07 2.5638182e-05 -2.6115681e-05 1.140573e-06 -344.9349 0 Loop time of 14.977 on 1 procs for 718 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -344.934870798 -344.934900848 -344.934900848 Force two-norm initial, final = 0.137009 8.16481e-08 Force max component initial, final = 0.0866147 3.20281e-08 Final line search alpha, max atom move = 1 3.20281e-08 Iterations, force evaluations = 718 1436 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.804 | 13.804 | 13.804 | 0.0 | 92.17 Neigh | 0.1615 | 0.1615 | 0.1615 | 0.0 | 1.08 Comm | 0.22131 | 0.22131 | 0.22131 | 0.0 | 1.48 Output | 0.0002749 | 0.0002749 | 0.0002749 | 0.0 | 0.00 Modify | 0.0015082 | 0.0015082 | 0.0015082 | 0.0 | 0.01 Other | | 0.7882 | | | 5.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5887 ave 5887 max 5887 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35870 ave 35870 max 35870 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35870 Ave neighs/atom = 309.224 Neighbor list builds = 16 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 45459 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 45459 -344.94461 -344.94461 -16.227758 72.3764 -57.52881 -63.530864 -344.94461 0 45500 -344.94464 -344.94464 -0.81545148 -1.4073898 -0.60575925 -0.43320539 -344.94464 0 45600 -344.94464 -344.94464 -0.82835658 -0.87016326 -0.97391738 -0.6409891 -344.94464 0 45700 -344.94464 -344.94464 -0.21162067 -0.41483065 -0.36956925 0.14953788 -344.94464 0 45800 -344.94464 -344.94464 -0.21731303 -0.32523215 -0.31332704 -0.01337989 -344.94464 0 45900 -344.94464 -344.94464 0.013962344 0.011619758 0.0089538435 0.02131343 -344.94464 0 46000 -344.94464 -344.94464 0.0017798718 0.0024188185 0.0078734568 -0.0049526599 -344.94464 0 46098 -344.94464 -344.94464 0.00051720426 -0.0027108122 4.3695967e-05 0.004218729 -344.94464 0 Loop time of 13.3073 on 1 procs for 639 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -344.944612222 -344.94464198 -344.94464198 Force two-norm initial, final = 0.139488 8.67582e-06 Force max component initial, final = 0.0887588 5.17371e-06 Final line search alpha, max atom move = 1 5.17371e-06 Iterations, force evaluations = 639 1278 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.208 | 12.208 | 12.208 | 0.0 | 91.74 Neigh | 0.14777 | 0.14777 | 0.14777 | 0.0 | 1.11 Comm | 0.21978 | 0.21978 | 0.21978 | 0.0 | 1.65 Output | 0.020612 | 0.020612 | 0.020612 | 0.0 | 0.15 Modify | 0.0013144 | 0.0013144 | 0.0013144 | 0.0 | 0.01 Other | | 0.7098 | | | 5.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5878 ave 5878 max 5878 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35862 ave 35862 max 35862 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35862 Ave neighs/atom = 309.155 Neighbor list builds = 15 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 46098 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 46098 -344.95434 -344.95434 -16.178504 74.022256 -59.158303 -63.399467 -344.95434 0 46100 -344.95434 -344.95434 -9.263871 -15.129121 -8.6547619 -4.0077302 -344.95434 0 46200 -344.95437 -344.95437 0.19227663 0.23901694 0.1340404 0.20377257 -344.95437 0 46300 -344.95437 -344.95437 0.051601748 -0.053798986 0.13718515 0.071419084 -344.95437 0 46400 -344.95437 -344.95437 0.11753258 0.16759575 0.093477637 0.091524356 -344.95437 0 46500 -344.95437 -344.95437 0.042104453 0.052083955 0.026295299 0.047934103 -344.95437 0 46600 -344.95437 -344.95437 0.00095689536 -0.0073875923 -0.013081464 0.023339743 -344.95437 0 46700 -344.95437 -344.95437 0.00035832271 0.00059114527 -0.0075491537 0.0080329765 -344.95437 0 46800 -344.95437 -344.95437 0.00022662981 0.00036725179 0.00034459534 -3.1957702e-05 -344.95437 0 46900 -344.95437 -344.95437 -1.5021256e-08 -1.6707908e-07 4.7732168e-08 7.4283141e-08 -344.95437 0 47000 -344.95437 -344.95437 7.34941e-09 8.8962732e-09 -1.1059542e-09 1.4257911e-08 -344.95437 0 47019 -344.95437 -344.95437 4.1995387e-09 1.4456995e-09 6.6674706e-09 4.4854459e-09 -344.95437 0 Loop time of 19.0255 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 = -344.954337433 -344.954367338 -344.954367338 Force two-norm initial, final = 0.141698 1.05892e-11 Force max component initial, final = 0.0907758 8.17669e-12 Final line search alpha, max atom move = 1 8.17669e-12 Iterations, force evaluations = 921 1842 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.547 | 17.547 | 17.547 | 0.0 | 92.23 Neigh | 0.10263 | 0.10263 | 0.10263 | 0.0 | 0.54 Comm | 0.33209 | 0.33209 | 0.33209 | 0.0 | 1.75 Output | 0.00039887 | 0.00039887 | 0.00039887 | 0.0 | 0.00 Modify | 0.0018885 | 0.0018885 | 0.0018885 | 0.0 | 0.01 Other | | 1.041 | | | 5.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5886 ave 5886 max 5886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35870 ave 35870 max 35870 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35870 Ave neighs/atom = 309.224 Neighbor list builds = 18 Dangerous builds = 11 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 47019 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 47019 -344.96401 -344.96401 -16.068121 75.56758 -60.73993 -63.032014 -344.96401 0 47100 -344.96404 -344.96404 -1.1750915 -0.1915303 -1.2540394 -2.0797047 -344.96404 0 47200 -344.96404 -344.96404 -0.026616525 -0.037047615 0.0001862074 -0.042988167 -344.96404 0 47300 -344.96404 -344.96404 -0.012585559 -0.091643919 -0.087223765 0.14111101 -344.96404 0 47400 -344.96404 -344.96404 0.008315908 0.011087199 0.010448166 0.0034123589 -344.96404 0 47500 -344.96404 -344.96404 0.00084342625 3.3630296e-05 -0.00023054386 0.0027271923 -344.96404 0 47600 -344.96404 -344.96404 3.1688218e-05 -8.8072111e-05 -3.3544548e-05 0.00021668131 -344.96404 0 47700 -344.96404 -344.96404 -3.6089824e-06 -8.7572432e-06 -1.521249e-05 1.3142786e-05 -344.96404 0 47800 -344.96404 -344.96404 -2.7587506e-09 -6.237869e-09 6.6172905e-09 -8.6556733e-09 -344.96404 0 47830 -344.96404 -344.96404 -5.1375246e-08 -7.5350648e-08 -2.2101666e-09 -7.6564924e-08 -344.96404 0 Loop time of 16.6425 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 = -344.964009472 -344.964039794 -344.964039794 Force two-norm initial, final = 0.143651 1.32119e-10 Force max component initial, final = 0.0926693 9.38942e-11 Final line search alpha, max atom move = 1 9.38942e-11 Iterations, force evaluations = 811 1622 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.369 | 15.369 | 15.369 | 0.0 | 92.35 Neigh | 0.10749 | 0.10749 | 0.10749 | 0.0 | 0.65 Comm | 0.26255 | 0.26255 | 0.26255 | 0.0 | 1.58 Output | 0.00031829 | 0.00031829 | 0.00031829 | 0.0 | 0.00 Modify | 0.022069 | 0.022069 | 0.022069 | 0.0 | 0.13 Other | | 0.8807 | | | 5.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5886 ave 5886 max 5886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35870 ave 35870 max 35870 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35870 Ave neighs/atom = 309.224 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 : 47830 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 47830 -344.97362 -344.97362 -7.3971712 94.201697 -61.566397 -54.826813 -344.97362 0 47900 -344.97364 -344.97364 -1.1889169 -0.76925955 -0.95913645 -1.8383546 -344.97364 0 48000 -344.97364 -344.97364 -0.060089455 -0.013670087 0.066660146 -0.23325842 -344.97364 0 48100 -344.97364 -344.97364 0.03559681 0.024823867 0.002529108 0.079437453 -344.97364 0 48169 -344.97364 -344.97364 -0.055289212 -0.052593586 -0.039503685 -0.073770365 -344.97364 0 Loop time of 7.0881 on 1 procs for 339 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -344.973615832 -344.973643562 -344.973643562 Force two-norm initial, final = 0.155083 0.000121432 Force max component initial, final = 0.115519 9.04661e-05 Final line search alpha, max atom move = 1 9.04661e-05 Iterations, force evaluations = 339 678 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.4711 | 6.4711 | 6.4711 | 0.0 | 91.30 Neigh | 0.081898 | 0.081898 | 0.081898 | 0.0 | 1.16 Comm | 0.1158 | 0.1158 | 0.1158 | 0.0 | 1.63 Output | 0.000108 | 0.000108 | 0.000108 | 0.0 | 0.00 Modify | 0.017009 | 0.017009 | 0.017009 | 0.0 | 0.24 Other | | 0.4021 | | | 5.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5886 ave 5886 max 5886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35870 ave 35870 max 35870 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35870 Ave neighs/atom = 309.224 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 : 48169 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 48169 -344.98311 -344.98311 -15.850633 77.970815 -63.779938 -61.742777 -344.98311 0 48200 -344.98314 -344.98314 -0.15005483 1.5419737 -2.0863691 0.094230933 -344.98314 0 48300 -344.98314 -344.98314 -1.0733238 -0.96202648 -3.3305072 1.0725622 -344.98314 0 48400 -344.98314 -344.98314 -0.34728241 -0.27912512 -0.23520628 -0.52751583 -344.98314 0 48500 -344.98314 -344.98314 0.00074832018 -0.013638044 0.018546615 -0.0026636106 -344.98314 0 48600 -344.98314 -344.98314 -0.0055274048 -0.009050741 -0.0064547433 -0.0010767299 -344.98314 0 48700 -344.98314 -344.98314 -4.6165766e-05 -5.5006671e-05 -7.1618102e-05 -1.1872524e-05 -344.98314 0 48800 -344.98314 -344.98314 -5.0143184e-06 -5.5838755e-06 -1.0906258e-05 1.4471788e-06 -344.98314 0 48827 -344.98314 -344.98314 -5.6629949e-06 -7.4391699e-06 -6.2669413e-06 -3.2828734e-06 -344.98314 0 Loop time of 13.7199 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 = -344.983109017 -344.983138242 -344.983138242 Force two-norm initial, final = 0.146611 1.26809e-08 Force max component initial, final = 0.0956146 9.12191e-09 Final line search alpha, max atom move = 1 9.12191e-09 Iterations, force evaluations = 658 1316 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.705 | 12.705 | 12.705 | 0.0 | 92.60 Neigh | 0.15395 | 0.15395 | 0.15395 | 0.0 | 1.12 Comm | 0.20532 | 0.20532 | 0.20532 | 0.0 | 1.50 Output | 0.00028348 | 0.00028348 | 0.00028348 | 0.0 | 0.00 Modify | 0.0013776 | 0.0013776 | 0.0013776 | 0.0 | 0.01 Other | | 0.6539 | | | 4.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5886 ave 5886 max 5886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35878 ave 35878 max 35878 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35878 Ave neighs/atom = 309.293 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 : 48827 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 48827 -344.99243 -344.99243 -15.484833 79.222356 -65.160055 -60.516799 -344.99243 0 48900 -344.99246 -344.99246 -5.4920243 -2.723582 -8.409621 -5.3428699 -344.99246 0 49000 -344.99246 -344.99246 -0.27883046 -0.14700247 0.019594357 -0.70908328 -344.99246 0 49100 -344.99246 -344.99246 -0.43494278 -0.48860932 -0.28565524 -0.53056378 -344.99246 0 49200 -344.99246 -344.99246 -0.061276975 -0.087789945 -0.027791355 -0.068249624 -344.99246 0 49300 -344.99246 -344.99246 -0.00019277188 -7.8407663e-05 -0.00016331146 -0.00033659653 -344.99246 0 49400 -344.99246 -344.99246 -2.2745955e-07 -7.6810716e-07 2.0887425e-08 6.4841094e-08 -344.99246 0 49407 -344.99246 -344.99246 4.1155645e-08 -1.5194674e-08 -4.3333339e-08 1.8199495e-07 -344.99246 0 Loop time of 12.1146 on 1 procs for 580 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -344.992429954 -344.992458509 -344.992458509 Force two-norm initial, final = 0.147698 3.79798e-10 Force max component initial, final = 0.0971478 2.23178e-10 Final line search alpha, max atom move = 1 2.23178e-10 Iterations, force evaluations = 580 1160 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.147 | 11.147 | 11.147 | 0.0 | 92.01 Neigh | 0.11735 | 0.11735 | 0.11735 | 0.0 | 0.97 Comm | 0.18066 | 0.18066 | 0.18066 | 0.0 | 1.49 Output | 0.00023413 | 0.00023413 | 0.00023413 | 0.0 | 0.00 Modify | 0.001169 | 0.001169 | 0.001169 | 0.0 | 0.01 Other | | 0.6682 | | | 5.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5886 ave 5886 max 5886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35878 ave 35878 max 35878 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35878 Ave neighs/atom = 309.293 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 : 49407 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 49407 -345.00153 -345.00153 -15.105086 80.295525 -66.519399 -59.091383 -345.00153 0 49500 -345.00156 -345.00156 0.56250654 1.3786035 -0.56717375 0.87608986 -345.00156 0 49600 -345.00156 -345.00156 0.22855077 0.0026284984 0.33371382 0.34931 -345.00156 0 49700 -345.00156 -345.00156 -0.067216321 0.14910974 -0.34640097 -0.004357735 -345.00156 0 49800 -345.00156 -345.00156 0.0083992264 0.0076269861 0.0043738445 0.013196849 -345.00156 0 49878 -345.00156 -345.00156 8.1688339e-05 0.00023954148 -0.00049239662 0.00049792016 -345.00156 0 Loop time of 9.81358 on 1 procs for 471 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -345.001534244 -345.001561927 -345.001561927 Force two-norm initial, final = 0.148535 9.36505e-07 Force max component initial, final = 0.0984623 6.10582e-07 Final line search alpha, max atom move = 1 6.10582e-07 Iterations, force evaluations = 471 942 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.0976 | 9.0976 | 9.0976 | 0.0 | 92.70 Neigh | 0.098599 | 0.098599 | 0.098599 | 0.0 | 1.00 Comm | 0.17331 | 0.17331 | 0.17331 | 0.0 | 1.77 Output | 0.00015903 | 0.00015903 | 0.00015903 | 0.0 | 0.00 Modify | 0.00096679 | 0.00096679 | 0.00096679 | 0.0 | 0.01 Other | | 0.4429 | | | 4.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5886 ave 5886 max 5886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35878 ave 35878 max 35878 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35878 Ave neighs/atom = 309.293 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 : 49878 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 49878 -345.01038 -345.01038 -14.654594 81.238259 -67.815784 -57.386258 -345.01038 0 49900 -345.0104 -345.0104 1.724777 2.9471703 2.7334073 -0.50624644 -345.0104 0 50000 -345.0104 -345.0104 -0.3642409 -3.1279028 0.35190497 1.6832752 -345.0104 0 50100 -345.01041 -345.01041 0.20970397 0.39963165 0.076781098 0.15269915 -345.01041 0 50200 -345.01041 -345.01041 -0.079728446 -0.036561894 -0.14895619 -0.053667253 -345.01041 0 50300 -345.01041 -345.01041 0.00033380098 0.0011253446 -0.0016713224 0.0015473807 -345.01041 0 50400 -345.01041 -345.01041 6.8341237e-05 -0.0010015998 0.00086641704 0.00034020649 -345.01041 0 50500 -345.01041 -345.01041 6.8120895e-06 2.7158463e-07 7.2223632e-06 1.2942321e-05 -345.01041 0 50600 -345.01041 -345.01041 6.1458476e-07 -1.2036833e-06 2.3965984e-06 6.5083916e-07 -345.01041 0 50700 -345.01041 -345.01041 5.8186773e-10 4.0230766e-09 2.1627599e-09 -4.4402333e-09 -345.01041 0 Loop time of 16.9863 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 = -345.010378427 -345.010405042 -345.010405042 Force two-norm initial, final = 0.149094 1.52169e-11 Force max component initial, final = 0.0996169 5.44482e-12 Final line search alpha, max atom move = 1 5.44482e-12 Iterations, force evaluations = 822 1644 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.726 | 15.726 | 15.726 | 0.0 | 92.58 Neigh | 0.11885 | 0.11885 | 0.11885 | 0.0 | 0.70 Comm | 0.31319 | 0.31319 | 0.31319 | 0.0 | 1.84 Output | 0.00029993 | 0.00029993 | 0.00029993 | 0.0 | 0.00 Modify | 0.022087 | 0.022087 | 0.022087 | 0.0 | 0.13 Other | | 0.8054 | | | 4.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5878 ave 5878 max 5878 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35878 ave 35878 max 35878 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35878 Ave neighs/atom = 309.293 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 : 50700 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 50700 -345.01892 -345.01892 -14.132321 82.045002 -69.044461 -55.397505 -345.01892 0 50800 -345.01894 -345.01894 -2.0894214 -1.3724141 -3.0508947 -1.8449554 -345.01894 0 50900 -345.01894 -345.01894 -0.025117241 0.18230337 -0.045306609 -0.21234849 -345.01894 0 51000 -345.01894 -345.01894 0.031047239 0.042324992 0.012344584 0.038472141 -345.01894 0 51100 -345.01894 -345.01894 -0.0098291235 -0.0095473224 -0.011632877 -0.0083071708 -345.01894 0 51200 -345.01894 -345.01894 -1.7127976e-07 7.9343527e-08 1.8977693e-07 -7.8295974e-07 -345.01894 0 51300 -345.01894 -345.01894 4.1530905e-08 1.1263759e-07 -5.0046053e-08 6.2001175e-08 -345.01894 0 51400 -345.01894 -345.01894 1.6373327e-09 2.1919734e-09 1.239421e-09 1.4806037e-09 -345.01894 0 51411 -345.01894 -345.01894 -7.855364e-10 -1.0332754e-10 3.8332789e-10 -2.6366096e-09 -345.01894 0 Loop time of 14.7029 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 = -345.018918125 -345.018943488 -345.018943488 Force two-norm initial, final = 0.149377 3.86382e-12 Force max component initial, final = 0.100605 3.23309e-12 Final line search alpha, max atom move = 1 3.23309e-12 Iterations, force evaluations = 711 1422 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.433 | 13.433 | 13.433 | 0.0 | 91.36 Neigh | 0.14159 | 0.14159 | 0.14159 | 0.0 | 0.96 Comm | 0.29366 | 0.29366 | 0.29366 | 0.0 | 2.00 Output | 0.00028491 | 0.00028491 | 0.00028491 | 0.0 | 0.00 Modify | 0.0014701 | 0.0014701 | 0.0014701 | 0.0 | 0.01 Other | | 0.8326 | | | 5.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5878 ave 5878 max 5878 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35878 ave 35878 max 35878 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35878 Ave neighs/atom = 309.293 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 : 51411 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 51411 -345.02711 -345.02711 -13.536939 82.711763 -70.203652 -53.118929 -345.02711 0 51500 -345.02713 -345.02713 -0.17258289 0.73262558 1.8981802 -3.1485544 -345.02713 0 51600 -345.02713 -345.02713 -0.040539095 -0.0092783758 0.063051725 -0.17539063 -345.02713 0 51700 -345.02713 -345.02713 0.00039183436 0.0059299973 0.019510164 -0.024264658 -345.02713 0 51800 -345.02713 -345.02713 -1.8402369e-05 4.899875e-05 4.5039428e-05 -0.00014924529 -345.02713 0 51900 -345.02713 -345.02713 3.5147976e-07 1.4848009e-06 1.1510423e-06 -1.5814039e-06 -345.02713 0 52000 -345.02713 -345.02713 -5.4241366e-09 -1.0597284e-08 1.2614953e-08 -1.8290079e-08 -345.02713 0 52026 -345.02713 -345.02713 6.4073688e-09 3.7321355e-08 -1.109197e-08 -7.0072781e-09 -345.02713 0 Loop time of 12.8469 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 = -345.027108167 -345.027132111 -345.027132111 Force two-norm initial, final = 0.149389 5.12172e-11 Force max component initial, final = 0.101421 4.57599e-11 Final line search alpha, max atom move = 1 4.57599e-11 Iterations, force evaluations = 615 1230 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.957 | 11.957 | 11.957 | 0.0 | 93.07 Neigh | 0.13703 | 0.13703 | 0.13703 | 0.0 | 1.07 Comm | 0.27626 | 0.27626 | 0.27626 | 0.0 | 2.15 Output | 0.00022316 | 0.00022316 | 0.00022316 | 0.0 | 0.00 Modify | 0.0013084 | 0.0013084 | 0.0013084 | 0.0 | 0.01 Other | | 0.4749 | | | 3.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5878 ave 5878 max 5878 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35878 ave 35878 max 35878 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35878 Ave neighs/atom = 309.293 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 : 52026 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 52026 -345.0349 -345.0349 -12.867664 83.233749 -71.289626 -50.547114 -345.0349 0 52100 -345.03492 -345.03492 -0.94841822 -1.292371 -0.37929991 -1.1735837 -345.03492 0 52200 -345.03493 -345.03493 0.0011115631 0.0055206437 0.037773444 -0.039959398 -345.03493 0 52300 -345.03493 -345.03493 0.0065359573 -0.010443693 0.0097637865 0.020287778 -345.03493 0 52400 -345.03493 -345.03493 0.0034792604 0.0073009897 -0.0030513261 0.0061881174 -345.03493 0 52500 -345.03493 -345.03493 2.6712807e-06 3.3908251e-06 1.7793584e-06 2.8436584e-06 -345.03493 0 52600 -345.03493 -345.03493 8.1493229e-10 -3.5865847e-09 -2.8358465e-09 8.867228e-09 -345.03493 0 52651 -345.03493 -345.03493 -2.7981704e-09 -5.8416843e-09 -2.4796963e-09 -7.3130486e-11 -345.03493 0 Loop time of 13.0238 on 1 procs for 625 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -345.03490273 -345.03492511 -345.03492511 Force two-norm initial, final = 0.14914 1.0613e-11 Force max component initial, final = 0.10206 7.16243e-12 Final line search alpha, max atom move = 1 7.16243e-12 Iterations, force evaluations = 625 1250 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.978 | 11.978 | 11.978 | 0.0 | 91.97 Neigh | 0.15328 | 0.15328 | 0.15328 | 0.0 | 1.18 Comm | 0.25575 | 0.25575 | 0.25575 | 0.0 | 1.96 Output | 0.00024104 | 0.00024104 | 0.00024104 | 0.0 | 0.00 Modify | 0.0012784 | 0.0012784 | 0.0012784 | 0.0 | 0.01 Other | | 0.6348 | | | 4.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5878 ave 5878 max 5878 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35878 ave 35878 max 35878 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35878 Ave neighs/atom = 309.293 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 : 52651 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 52651 -345.04226 -345.04226 -12.123867 83.606613 -72.299193 -47.679021 -345.04226 0 52700 -345.04228 -345.04228 2.5707355 0.91855656 1.6500182 5.1436316 -345.04228 0 52800 -345.04228 -345.04228 0.19446874 0.0087834541 0.008544125 0.56607864 -345.04228 0 52900 -345.04228 -345.04228 0.20823307 0.26752206 0.26365069 0.093526461 -345.04228 0 53000 -345.04228 -345.04228 0.14618288 0.20794911 0.13439018 0.096209357 -345.04228 0 53100 -345.04228 -345.04228 -0.0045568173 -0.009376778 -0.015243023 0.010949349 -345.04228 0 53200 -345.04228 -345.04228 -0.00059253554 0.0039413986 -0.0026249654 -0.0030940397 -345.04228 0 53300 -345.04228 -345.04228 1.1440745e-05 -0.00026064952 0.00040503396 -0.00011006221 -345.04228 0 53400 -345.04228 -345.04228 1.130835e-06 -8.2762976e-06 1.1954858e-05 -2.8605568e-07 -345.04228 0 53458 -345.04228 -345.04228 3.464895e-09 -2.0063793e-09 1.1304469e-08 1.0965955e-09 -345.04228 0 Loop time of 16.6571 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 = -345.042255493 -345.042276189 -345.042276189 Force two-norm initial, final = 0.148639 1.97481e-11 Force max component initial, final = 0.102515 1.38617e-11 Final line search alpha, max atom move = 1 1.38617e-11 Iterations, force evaluations = 807 1614 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.382 | 15.382 | 15.382 | 0.0 | 92.35 Neigh | 0.1061 | 0.1061 | 0.1061 | 0.0 | 0.64 Comm | 0.23021 | 0.23021 | 0.23021 | 0.0 | 1.38 Output | 0.020619 | 0.020619 | 0.020619 | 0.0 | 0.12 Modify | 0.0016599 | 0.0016599 | 0.0016599 | 0.0 | 0.01 Other | | 0.9164 | | | 5.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5878 ave 5878 max 5878 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35878 ave 35878 max 35878 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35878 Ave neighs/atom = 309.293 Neighbor list builds = 14 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 53458 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 53458 -345.04912 -345.04912 -11.305181 83.82626 -73.229236 -44.512567 -345.04912 0 53500 -345.04914 -345.04914 0.55069533 0.90178943 0.68027695 0.070019607 -345.04914 0 53600 -345.04914 -345.04914 0.33871993 0.5850967 0.83075823 -0.39969513 -345.04914 0 53700 -345.04914 -345.04914 0.28341417 0.21241771 0.23404222 0.40378259 -345.04914 0 53800 -345.04914 -345.04914 0.157956 0.20203701 0.29408503 -0.022254056 -345.04914 0 53900 -345.04914 -345.04914 -0.0024764874 -0.031211767 0.032592465 -0.0088101596 -345.04914 0 54000 -345.04914 -345.04914 -4.7737421e-07 -2.1982777e-06 -1.6564227e-06 2.4225778e-06 -345.04914 0 54100 -345.04914 -345.04914 2.6345176e-08 2.3647123e-08 3.2257263e-08 2.3131141e-08 -345.04914 0 54190 -345.04914 -345.04914 5.5523686e-09 1.9841596e-10 2.2608828e-09 1.4197807e-08 -345.04914 0 Loop time of 15.2086 on 1 procs for 732 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -345.049119811 -345.049138735 -345.049138735 Force two-norm initial, final = 0.147902 1.82376e-11 Force max component initial, final = 0.102784 1.74088e-11 Final line search alpha, max atom move = 1 1.74088e-11 Iterations, force evaluations = 732 1464 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.277 | 14.277 | 14.277 | 0.0 | 93.88 Neigh | 0.077456 | 0.077456 | 0.077456 | 0.0 | 0.51 Comm | 0.28665 | 0.28665 | 0.28665 | 0.0 | 1.88 Output | 0.00027299 | 0.00027299 | 0.00027299 | 0.0 | 0.00 Modify | 0.0015452 | 0.0015452 | 0.0015452 | 0.0 | 0.01 Other | | 0.5654 | | | 3.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5878 ave 5878 max 5878 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35878 ave 35878 max 35878 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35878 Ave neighs/atom = 309.293 Neighbor list builds = 14 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 54190 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 54190 -345.05545 -345.05545 -10.411522 83.888887 -74.076741 -41.046712 -345.05545 0 54200 -345.05546 -345.05546 -2.2380078 9.8107676 -11.385669 -5.1391226 -345.05546 0 54300 -345.05547 -345.05547 -0.18313612 -2.1668374 1.1027954 0.51463358 -345.05547 0 54400 -345.05547 -345.05547 0.11501023 0.12989437 0.10842628 0.10671003 -345.05547 0 54500 -345.05547 -345.05547 0.071527633 0.23477342 -0.036569364 0.016378843 -345.05547 0 54600 -345.05547 -345.05547 0.0030522791 -0.0072182533 0.011166443 0.0052086479 -345.05547 0 54700 -345.05547 -345.05547 0.00010056244 4.9651062e-05 0.00017278465 7.9251614e-05 -345.05547 0 54800 -345.05547 -345.05547 5.5714321e-06 -5.8841202e-05 -2.5561319e-05 0.00010111682 -345.05547 0 54900 -345.05547 -345.05547 6.2454956e-07 7.2390656e-07 4.8313604e-07 6.6660607e-07 -345.05547 0 55000 -345.05547 -345.05547 -7.3727191e-09 -8.5099565e-09 -1.0496191e-08 -3.1120101e-09 -345.05547 0 55086 -345.05547 -345.05547 -4.5128324e-09 -5.681379e-09 -7.0182427e-09 -8.3887552e-10 -345.05547 0 Loop time of 18.4396 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 = -345.055448899 -345.055465998 -345.055465998 Force two-norm initial, final = 0.146948 1.13731e-11 Force max component initial, final = 0.102859 8.60569e-12 Final line search alpha, max atom move = 1 8.60569e-12 Iterations, force evaluations = 896 1792 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.994 | 16.994 | 16.994 | 0.0 | 92.16 Neigh | 0.091575 | 0.091575 | 0.091575 | 0.0 | 0.50 Comm | 0.46383 | 0.46383 | 0.46383 | 0.0 | 2.52 Output | 0.0003891 | 0.0003891 | 0.0003891 | 0.0 | 0.00 Modify | 0.0017934 | 0.0017934 | 0.0017934 | 0.0 | 0.01 Other | | 0.8883 | | | 4.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5878 ave 5878 max 5878 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35878 ave 35878 max 35878 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35878 Ave neighs/atom = 309.293 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 : 55086 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 55086 -345.0612 -345.0612 -9.4431067 83.791041 -74.838821 -37.28154 -345.0612 0 55100 -345.06121 -345.06121 -5.6911274 0.056070145 0.72584431 -17.855297 -345.06121 0 55200 -345.06121 -345.06121 -0.22936536 -1.8808351 -0.25384773 1.4465868 -345.06121 0 55300 -345.06121 -345.06121 -0.29270674 -0.406694 -0.24096273 -0.23046348 -345.06121 0 55400 -345.06121 -345.06121 0.05427354 0.19043296 0.00045642597 -0.02806877 -345.06121 0 55500 -345.06121 -345.06121 -0.098205852 -0.12358335 -0.10835165 -0.062682558 -345.06121 0 55600 -345.06121 -345.06121 0.00021037399 -0.00070580689 0.001286992 4.9936906e-05 -345.06121 0 55700 -345.06121 -345.06121 1.0246349e-06 1.7746071e-05 -2.1395334e-05 6.7231675e-06 -345.06121 0 55800 -345.06121 -345.06121 -1.7493756e-08 -6.3721746e-08 5.7226669e-08 -4.598619e-08 -345.06121 0 55816 -345.06121 -345.06121 2.0540885e-07 2.6424534e-06 8.2463176e-07 -2.8508586e-06 -345.06121 0 Loop time of 15.1706 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 = -345.061196039 -345.061211301 -345.061211301 Force two-norm initial, final = 0.1458 4.89353e-09 Force max component initial, final = 0.102738 3.49554e-09 Final line search alpha, max atom move = 1 3.49554e-09 Iterations, force evaluations = 730 1460 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.055 | 14.055 | 14.055 | 0.0 | 92.65 Neigh | 0.048454 | 0.048454 | 0.048454 | 0.0 | 0.32 Comm | 0.16448 | 0.16448 | 0.16448 | 0.0 | 1.08 Output | 0.0002954 | 0.0002954 | 0.0002954 | 0.0 | 0.00 Modify | 0.0015662 | 0.0015662 | 0.0015662 | 0.0 | 0.01 Other | | 0.9004 | | | 5.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5878 ave 5878 max 5878 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35878 ave 35878 max 35878 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35878 Ave neighs/atom = 309.293 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 : 55816 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 55816 -345.06631 -345.06631 -8.4004782 83.529664 -75.512752 -33.218346 -345.06631 0 55900 -345.06633 -345.06633 0.97858457 -0.89695464 0.98820823 2.8445001 -345.06633 0 56000 -345.06633 -345.06633 0.016321489 0.037225969 0.0221183 -0.0103798 -345.06633 0 56100 -345.06633 -345.06633 -0.00094477446 0.0050174924 0.0035801285 -0.011431944 -345.06633 0 56200 -345.06633 -345.06633 -4.2025001e-05 -4.2039065e-05 -4.3177627e-05 -4.085831e-05 -345.06633 0 56300 -345.06633 -345.06633 -4.0981758e-08 -1.0209026e-07 -7.5977456e-09 -1.3257265e-08 -345.06633 0 56355 -345.06633 -345.06633 6.1090599e-10 -2.4502986e-10 -9.8983085e-10 3.0675787e-09 -345.06633 0 Loop time of 11.1945 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 = -345.066314795 -345.066328253 -345.066328253 Force two-norm initial, final = 0.144485 7.13647e-12 Force max component initial, final = 0.102417 3.76123e-12 Final line search alpha, max atom move = 1 3.76123e-12 Iterations, force evaluations = 539 1078 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.214 | 10.214 | 10.214 | 0.0 | 91.24 Neigh | 0.053169 | 0.053169 | 0.053169 | 0.0 | 0.47 Comm | 0.23404 | 0.23404 | 0.23404 | 0.0 | 2.09 Output | 0.00017786 | 0.00017786 | 0.00017786 | 0.0 | 0.00 Modify | 0.0010891 | 0.0010891 | 0.0010891 | 0.0 | 0.01 Other | | 0.6918 | | | 6.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5869 ave 5869 max 5869 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35878 ave 35878 max 35878 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35878 Ave neighs/atom = 309.293 Neighbor list builds = 14 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 56355 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 56355 -345.07076 -345.07076 -7.2845223 83.102134 -76.096006 -28.859694 -345.07076 0 56400 -345.07077 -345.07077 -4.5308338 -5.8256404 -2.3967041 -5.3701569 -345.07077 0 56500 -345.07077 -345.07077 -0.47098981 -0.58217546 -0.26953682 -0.56125713 -345.07077 0 56600 -345.07077 -345.07077 -0.042810349 0.16047427 0.13555341 -0.42445873 -345.07077 0 56700 -345.07077 -345.07077 0.0089425485 0.0086861246 0.024078284 -0.0059367635 -345.07077 0 56800 -345.07077 -345.07077 4.3181042e-06 7.1304264e-06 -7.7987504e-06 1.3622637e-05 -345.07077 0 56900 -345.07077 -345.07077 9.090226e-08 9.8891652e-07 -6.7905386e-07 -3.7155881e-08 -345.07077 0 56931 -345.07077 -345.07077 -5.186376e-09 -3.3185617e-08 -3.5178212e-08 5.2804701e-08 -345.07077 0 Loop time of 11.9578 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 = -345.070759247 -345.070770983 -345.070770983 Force two-norm initial, final = 0.143037 1.81774e-10 Force max component initial, final = 0.101892 6.47445e-11 Final line search alpha, max atom move = 1 6.47445e-11 Iterations, force evaluations = 576 1152 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.025 | 11.025 | 11.025 | 0.0 | 92.20 Neigh | 0.052605 | 0.052605 | 0.052605 | 0.0 | 0.44 Comm | 0.17497 | 0.17497 | 0.17497 | 0.0 | 1.46 Output | 0.0002594 | 0.0002594 | 0.0002594 | 0.0 | 0.00 Modify | 0.0011964 | 0.0011964 | 0.0011964 | 0.0 | 0.01 Other | | 0.704 | | | 5.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5878 ave 5878 max 5878 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35879 ave 35879 max 35879 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35879 Ave neighs/atom = 309.302 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 : 56931 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 56931 -345.07449 -345.07449 -10.398157 79.477247 -85.509199 -25.162517 -345.07449 0 57000 -345.0745 -345.0745 -0.70428641 -0.66138027 0.60595629 -2.0574353 -345.0745 0 57100 -345.0745 -345.0745 -0.064469279 -0.06555918 -0.079749278 -0.048099379 -345.0745 0 57200 -345.0745 -345.0745 -0.0045612011 0.0098028835 -0.013485496 -0.010000991 -345.0745 0 57235 -345.0745 -345.0745 -0.0012078864 -0.0014045102 -0.0011126373 -0.0011065118 -345.0745 0 Loop time of 6.32998 on 1 procs for 304 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -345.074489353 -345.07450012 -345.07450012 Force two-norm initial, final = 0.146739 3.99816e-06 Force max component initial, final = 0.104842 1.72194e-06 Final line search alpha, max atom move = 1 1.72194e-06 Iterations, force evaluations = 304 608 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.8239 | 5.8239 | 5.8239 | 0.0 | 92.01 Neigh | 0.11136 | 0.11136 | 0.11136 | 0.0 | 1.76 Comm | 0.076581 | 0.076581 | 0.076581 | 0.0 | 1.21 Output | 0.00011086 | 0.00011086 | 0.00011086 | 0.0 | 0.00 Modify | 0.00063181 | 0.00063181 | 0.00063181 | 0.0 | 0.01 Other | | 0.3174 | | | 5.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5878 ave 5878 max 5878 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35879 ave 35879 max 35879 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35879 Ave neighs/atom = 309.302 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 : 57235 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 57235 -345.07747 -345.07747 -4.8837564 81.733719 -77.096043 -19.288945 -345.07747 0 57300 -345.07748 -345.07748 0.6981209 0.027793162 0.47971822 1.5868513 -345.07748 0 57400 -345.07748 -345.07748 0.20195654 -0.28625888 -0.033379064 0.92550757 -345.07748 0 57500 -345.07748 -345.07748 0.0060739955 0.0077355728 -0.002714218 0.013200632 -345.07748 0 57600 -345.07748 -345.07748 4.2471574e-06 0.00040313315 -0.00035283772 -3.7553957e-05 -345.07748 0 57700 -345.07748 -345.07748 -2.70823e-09 6.3531951e-08 -3.272177e-08 -3.8934871e-08 -345.07748 0 57749 -345.07748 -345.07748 -2.610107e-08 -8.2180977e-08 6.0137374e-09 -2.1359693e-09 -345.07748 0 Loop time of 10.5597 on 1 procs for 514 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -345.077466656 -345.07747542 -345.07747542 Force two-norm initial, final = 0.139992 1.07515e-10 Force max component initial, final = 0.100212 1.00754e-10 Final line search alpha, max atom move = 1 1.00754e-10 Iterations, force evaluations = 514 1028 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.7141 | 9.7141 | 9.7141 | 0.0 | 91.99 Neigh | 0.023408 | 0.023408 | 0.023408 | 0.0 | 0.22 Comm | 0.22355 | 0.22355 | 0.22355 | 0.0 | 2.12 Output | 0.00019813 | 0.00019813 | 0.00019813 | 0.0 | 0.00 Modify | 0.0010898 | 0.0010898 | 0.0010898 | 0.0 | 0.01 Other | | 0.5973 | | | 5.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5878 ave 5878 max 5878 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35879 ave 35879 max 35879 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35879 Ave neighs/atom = 309.302 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 57749 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 57749 -345.07964 -345.07964 -3.5558357 80.798887 -77.394511 -14.071883 -345.07964 0 57800 -345.07964 -345.07964 -0.64945402 -0.48806381 -0.69603042 -0.76426783 -345.07964 0 57900 -345.07964 -345.07964 -0.63586763 -0.56174374 -0.86525286 -0.48060631 -345.07964 0 58000 -345.07964 -345.07964 -0.0012283275 -0.0037860423 -0.0040403651 0.0041414248 -345.07964 0 58100 -345.07964 -345.07964 -5.8931845e-05 -0.00011968991 0.0001155783 -0.00017268392 -345.07964 0 58200 -345.07964 -345.07964 -2.8780869e-09 6.0262482e-08 -6.1628765e-08 -7.2679775e-09 -345.07964 0 58209 -345.07964 -345.07964 2.6714968e-08 2.5731397e-08 3.0755652e-08 2.3657856e-08 -345.07964 0 Loop time of 9.54209 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 = -345.079636946 -345.079644562 -345.079644562 Force two-norm initial, final = 0.1384 9.31438e-11 Force max component initial, final = 0.0990656 3.77108e-11 Final line search alpha, max atom move = 1 3.77108e-11 Iterations, force evaluations = 460 920 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.8286 | 8.8286 | 8.8286 | 0.0 | 92.52 Neigh | 0.045525 | 0.045525 | 0.045525 | 0.0 | 0.48 Comm | 0.18801 | 0.18801 | 0.18801 | 0.0 | 1.97 Output | 0.00023603 | 0.00023603 | 0.00023603 | 0.0 | 0.00 Modify | 0.0010951 | 0.0010951 | 0.0010951 | 0.0 | 0.01 Other | | 0.4787 | | | 5.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5878 ave 5878 max 5878 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35879 ave 35879 max 35879 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35879 Ave neighs/atom = 309.302 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 : 58209 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 58209 -345.08096 -345.08096 -2.1630538 79.69148 -77.595822 -8.5848193 -345.08096 0 58300 -345.08097 -345.08097 -0.024398238 0.26937199 0.71820373 -1.0607704 -345.08097 0 58400 -345.08097 -345.08097 -0.12483926 -0.057288199 0.12436957 -0.44159915 -345.08097 0 58500 -345.08097 -345.08097 -0.070490992 -0.23229276 0.011266872 0.0095529154 -345.08097 0 58583 -345.08097 -345.08097 -0.00087625978 -0.00075048113 -0.0011141983 -0.0007640999 -345.08097 0 Loop time of 7.79755 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 = -345.080959503 -345.080966282 -345.080966282 Force two-norm initial, final = 0.136864 5.80463e-06 Force max component initial, final = 0.0977075 1.36616e-06 Final line search alpha, max atom move = 0.5 6.83081e-07 Iterations, force evaluations = 374 748 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.2349 | 7.2349 | 7.2349 | 0.0 | 92.78 Neigh | 0.023355 | 0.023355 | 0.023355 | 0.0 | 0.30 Comm | 0.12565 | 0.12565 | 0.12565 | 0.0 | 1.61 Output | 0.00012183 | 0.00012183 | 0.00012183 | 0.0 | 0.00 Modify | 0.021216 | 0.021216 | 0.021216 | 0.0 | 0.27 Other | | 0.3924 | | | 5.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5869 ave 5869 max 5869 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35879 ave 35879 max 35879 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35879 Ave neighs/atom = 309.302 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 58583 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 58583 -345.08142 -345.08142 -2.9229939 81.249491 -86.687677 -3.3307959 -345.08142 0 58600 -345.08143 -345.08143 -0.50785265 3.5609271 -3.9473891 -1.137096 -345.08143 0 58700 -345.08143 -345.08143 -0.013974518 -0.044595139 -0.18337203 0.18604361 -345.08143 0 58800 -345.08143 -345.08143 0.31684617 0.41734514 0.27062021 0.26257315 -345.08143 0 58900 -345.08143 -345.08143 -0.066962942 -0.016931194 -0.061075496 -0.12288213 -345.08143 0 59000 -345.08143 -345.08143 0.038431798 0.050010366 0.027318701 0.037966326 -345.08143 0 59026 -345.08143 -345.08143 -0.043319248 -0.045622716 -0.038967133 -0.045367894 -345.08143 0 Loop time of 9.17501 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 = -345.081419146 -345.08142656 -345.08142656 Force two-norm initial, final = 0.145798 9.32241e-05 Force max component initial, final = 0.106285 5.5933e-05 Final line search alpha, max atom move = 1 5.5933e-05 Iterations, force evaluations = 443 886 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.3859 | 8.3859 | 8.3859 | 0.0 | 91.40 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16617 | 0.16617 | 0.16617 | 0.0 | 1.81 Output | 0.0002389 | 0.0002389 | 0.0002389 | 0.0 | 0.00 Modify | 0.00097823 | 0.00097823 | 0.00097823 | 0.0 | 0.01 Other | | 0.6217 | | | 6.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5878 ave 5878 max 5878 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35879 ave 35879 max 35879 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35879 Ave neighs/atom = 309.302 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 59026 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 59026 -345.08097 -345.08097 -1.3983006 -84.282137 77.758847 2.3283889 -345.08097 0 59100 -345.08098 -345.08098 0.19316472 -0.16855158 0.41922045 0.32882529 -345.08098 0 59200 -345.08098 -345.08098 -0.49348987 -0.48586775 -0.39748042 -0.59712144 -345.08098 0 59300 -345.08098 -345.08098 0.006400075 0.054793364 -0.11559424 0.0800011 -345.08098 0 59400 -345.08098 -345.08098 -0.037723191 -0.0074029349 -0.048225841 -0.057540796 -345.08098 0 59403 -345.08098 -345.08098 0.0065667259 0.017230319 -0.0068580839 0.0093279421 -345.08098 0 Loop time of 7.77659 on 1 procs for 377 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -345.080972466 -345.080979248 -345.080979248 Force two-norm initial, final = 0.140684 3.6592e-05 Force max component initial, final = 0.103335 2.11268e-05 Final line search alpha, max atom move = 1 2.11268e-05 Iterations, force evaluations = 377 754 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.0436 | 7.0436 | 7.0436 | 0.0 | 90.57 Neigh | 0.022697 | 0.022697 | 0.022697 | 0.0 | 0.29 Comm | 0.12111 | 0.12111 | 0.12111 | 0.0 | 1.56 Output | 0.00016117 | 0.00016117 | 0.00016117 | 0.0 | 0.00 Modify | 0.041518 | 0.041518 | 0.041518 | 0.0 | 0.53 Other | | 0.5475 | | | 7.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5878 ave 5878 max 5878 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35878 ave 35878 max 35878 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35878 Ave neighs/atom = 309.293 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 : 59403 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 59403 -345.07967 -345.07967 2.161574 -77.771034 83.295021 0.96073455 -345.07967 0 59500 -345.07968 -345.07968 0.63862215 0.75902325 0.97524068 0.18160253 -345.07968 0 59600 -345.07968 -345.07968 -0.58951085 -0.27725887 -0.52630111 -0.96497258 -345.07968 0 59700 -345.07968 -345.07968 -0.23767705 -0.24997901 -0.48090677 0.01785463 -345.07968 0 59800 -345.07968 -345.07968 0.055427573 0.031886339 0.095347309 0.039049071 -345.07968 0 59900 -345.07968 -345.07968 0.0062015779 0.010510876 -0.005085219 0.013179077 -345.07968 0 59977 -345.07968 -345.07968 -0.00011320337 -0.00020396589 0.00024456373 -0.00038020796 -345.07968 0 Loop time of 11.8341 on 1 procs for 574 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -345.07966953 -345.079677191 -345.079677191 Force two-norm initial, final = 0.139834 1.06368e-06 Force max component initial, final = 0.102125 4.6616e-07 Final line search alpha, max atom move = 1 4.6616e-07 Iterations, force evaluations = 574 1148 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.917 | 10.917 | 10.917 | 0.0 | 92.25 Neigh | 0.006954 | 0.006954 | 0.006954 | 0.0 | 0.06 Comm | 0.17434 | 0.17434 | 0.17434 | 0.0 | 1.47 Output | 0.0002141 | 0.0002141 | 0.0002141 | 0.0 | 0.00 Modify | 0.021566 | 0.021566 | 0.021566 | 0.0 | 0.18 Other | | 0.714 | | | 6.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5878 ave 5878 max 5878 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35878 ave 35878 max 35878 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35878 Ave neighs/atom = 309.293 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 : 59977 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 59977 -345.07754 -345.07754 -0.80893091 -88.595842 76.012785 10.156264 -345.07754 0 60000 -345.07755 -345.07755 0.30075082 4.6467496 -0.64310738 -3.1013898 -345.07755 0 60100 -345.07755 -345.07755 -0.54827923 -0.777896 -0.63437786 -0.23256384 -345.07755 0 60200 -345.07755 -345.07755 -0.032438105 -0.010385087 -0.038061146 -0.048868083 -345.07755 0 60300 -345.07755 -345.07755 -0.002620744 -0.0018614828 -0.0040822278 -0.0019185214 -345.07755 0 60323 -345.07755 -345.07755 -0.00033911839 4.7885098e-05 -0.0015554231 0.00049018286 -345.07755 0 Loop time of 7.0866 on 1 procs for 346 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -345.077544642 -345.077552683 -345.077552683 Force two-norm initial, final = 0.143799 2.45847e-06 Force max component initial, final = 0.108624 1.90694e-06 Final line search alpha, max atom move = 1 1.90694e-06 Iterations, force evaluations = 346 692 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.4168 | 6.4168 | 6.4168 | 0.0 | 90.55 Neigh | 0.02505 | 0.02505 | 0.02505 | 0.0 | 0.35 Comm | 0.05824 | 0.05824 | 0.05824 | 0.0 | 0.82 Output | 0.0001359 | 0.0001359 | 0.0001359 | 0.0 | 0.00 Modify | 0.00069857 | 0.00069857 | 0.00069857 | 0.0 | 0.01 Other | | 0.5857 | | | 8.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5878 ave 5878 max 5878 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35878 ave 35878 max 35878 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35878 Ave neighs/atom = 309.293 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 : 60323 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 60323 -345.07462 -345.07462 2.6427261 -84.120318 77.1794 14.869096 -345.07462 0 60400 -345.07463 -345.07463 -0.10217739 0.25857743 -0.044545208 -0.5205644 -345.07463 0 60500 -345.07463 -345.07463 0.015195564 0.20810617 -0.011724873 -0.1507946 -345.07463 0 60591 -345.07463 -345.07463 0.029936605 0.034875032 0.020841171 0.034093612 -345.07463 0 Loop time of 5.62975 on 1 procs for 268 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -345.074620802 -345.074629567 -345.074629567 Force two-norm initial, final = 0.141362 7.02826e-05 Force max component initial, final = 0.103137 4.27619e-05 Final line search alpha, max atom move = 1 4.27619e-05 Iterations, force evaluations = 268 536 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.1847 | 5.1847 | 5.1847 | 0.0 | 92.10 Neigh | 0.050212 | 0.050212 | 0.050212 | 0.0 | 0.89 Comm | 0.10688 | 0.10688 | 0.10688 | 0.0 | 1.90 Output | 7.4148e-05 | 7.4148e-05 | 7.4148e-05 | 0.0 | 0.00 Modify | 0.00053763 | 0.00053763 | 0.00053763 | 0.0 | 0.01 Other | | 0.2873 | | | 5.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5869 ave 5869 max 5869 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35878 ave 35878 max 35878 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35878 Ave neighs/atom = 309.293 Neighbor list builds = 8 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 60591 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 60591 -345.07094 -345.07094 10.331101 -79.724464 85.672843 25.044923 -345.07094 0 60600 -345.07095 -345.07095 1.6353574 3.0876662 1.8189139 -0.00050790583 -345.07095 0 60700 -345.07096 -345.07096 -0.36723415 -0.50664253 -0.98592512 0.39086522 -345.07096 0 60800 -345.07096 -345.07096 -0.0013421597 0.0083881179 -0.023036211 0.010621614 -345.07096 0 60900 -345.07096 -345.07096 3.2061552e-07 -7.4536732e-06 0.00020497421 -0.00019655869 -345.07096 0 60913 -345.07096 -345.07096 -1.1812927e-05 5.1232604e-05 -2.0092462e-05 -6.6578923e-05 -345.07096 0 Loop time of 6.71345 on 1 procs for 322 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -345.070944985 -345.070955738 -345.070955738 Force two-norm initial, final = 0.147051 2.29829e-07 Force max component initial, final = 0.105041 8.16303e-08 Final line search alpha, max atom move = 1 8.16303e-08 Iterations, force evaluations = 322 644 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.1596 | 6.1596 | 6.1596 | 0.0 | 91.75 Neigh | 0.064313 | 0.064313 | 0.064313 | 0.0 | 0.96 Comm | 0.15489 | 0.15489 | 0.15489 | 0.0 | 2.31 Output | 0.00015736 | 0.00015736 | 0.00015736 | 0.0 | 0.00 Modify | 0.00072408 | 0.00072408 | 0.00072408 | 0.0 | 0.01 Other | | 0.3338 | | | 4.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5878 ave 5878 max 5878 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35878 ave 35878 max 35878 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35878 Ave neighs/atom = 309.293 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 : 60913 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 60913 -345.06657 -345.06657 11.434543 -77.592588 79.419361 32.476856 -345.06657 0 61000 -345.06658 -345.06658 -0.98809168 -1.0056154 -1.2070911 -0.75156847 -345.06658 0 61100 -345.06658 -345.06658 -0.07629473 -0.10260972 0.039343097 -0.16561757 -345.06658 0 61200 -345.06658 -345.06658 0.015192996 0.030238128 0.019902255 -0.0045613953 -345.06658 0 61300 -345.06658 -345.06658 0.00024802755 0.00085959187 0.00078729357 -0.0009028028 -345.06658 0 61387 -345.06658 -345.06658 -1.9580963e-08 -1.5896803e-08 -2.8450208e-08 -1.4395879e-08 -345.06658 0 Loop time of 9.7481 on 1 procs for 474 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -345.066571043 -345.066583205 -345.066583205 Force two-norm initial, final = 0.142284 5.25646e-11 Force max component initial, final = 0.0973746 3.48807e-11 Final line search alpha, max atom move = 1 3.48807e-11 Iterations, force evaluations = 474 948 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.0445 | 9.0445 | 9.0445 | 0.0 | 92.78 Neigh | 0.002248 | 0.002248 | 0.002248 | 0.0 | 0.02 Comm | 0.17994 | 0.17994 | 0.17994 | 0.0 | 1.85 Output | 0.0001514 | 0.0001514 | 0.0001514 | 0.0 | 0.00 Modify | 0.00097322 | 0.00097322 | 0.00097322 | 0.0 | 0.01 Other | | 0.5203 | | | 5.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5878 ave 5878 max 5878 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35878 ave 35878 max 35878 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35878 Ave neighs/atom = 309.293 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 : 61387 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 61387 -345.06153 -345.06153 12.535155 -83.754531 84.518965 36.841032 -345.06153 0 61400 -345.06154 -345.06154 -3.4543728 4.97024 -14.714834 -0.61852471 -345.06154 0 61500 -345.06155 -345.06155 -0.092498435 -0.46287357 -0.69882732 0.88420559 -345.06155 0 61600 -345.06155 -345.06155 -0.008959153 -0.022353446 -0.021508889 0.016984876 -345.06155 0 61700 -345.06155 -345.06155 0.0065684978 0.026577242 0.0082979559 -0.015169704 -345.06155 0 61800 -345.06155 -345.06155 -2.3904069e-05 -0.0016143013 0.0013663347 0.00017625437 -345.06155 0 61900 -345.06155 -345.06155 -1.091346e-06 2.3178441e-08 1.8581208e-06 -5.1553374e-06 -345.06155 0 61995 -345.06155 -345.06155 -4.1768962e-09 -4.5327451e-09 -1.5461688e-09 -6.4517746e-09 -345.06155 0 Loop time of 12.5335 on 1 procs for 608 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -345.061530203 -345.061545428 -345.061545428 Force two-norm initial, final = 0.153271 1.51886e-11 Force max component initial, final = 0.103628 7.91045e-12 Final line search alpha, max atom move = 1 7.91045e-12 Iterations, force evaluations = 608 1216 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.536 | 11.536 | 11.536 | 0.0 | 92.04 Neigh | 0.0047188 | 0.0047188 | 0.0047188 | 0.0 | 0.04 Comm | 0.29857 | 0.29857 | 0.29857 | 0.0 | 2.38 Output | 0.00021982 | 0.00021982 | 0.00021982 | 0.0 | 0.00 Modify | 0.0012732 | 0.0012732 | 0.0012732 | 0.0 | 0.01 Other | | 0.6928 | | | 5.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5878 ave 5878 max 5878 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35878 ave 35878 max 35878 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35878 Ave neighs/atom = 309.293 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 : 61995 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 61995 -345.05587 -345.05587 11.408669 -82.053288 74.949945 41.32935 -345.05587 0 62000 -345.05588 -345.05588 26.764183 22.277908 60.433502 -2.4188603 -345.05588 0 62100 -345.05589 -345.05589 0.19574004 0.18202575 -0.47947338 0.88466777 -345.05589 0 62200 -345.05589 -345.05589 -0.47738369 -0.59120653 -0.46895753 -0.37198701 -345.05589 0 62300 -345.05589 -345.05589 -0.31613798 -0.35439429 -0.26982692 -0.32419275 -345.05589 0 62400 -345.05589 -345.05589 0.059833177 0.043908829 0.098184403 0.037406299 -345.05589 0 62500 -345.05589 -345.05589 0.0036630434 0.0077812191 0.0013291992 0.0018787118 -345.05589 0 62600 -345.05589 -345.05589 0.00018726042 -0.00034782912 0.00102925 -0.0001196396 -345.05589 0 62700 -345.05589 -345.05589 1.651674e-08 -1.1394497e-07 2.2786962e-07 -6.4374427e-08 -345.05589 0 62800 -345.05589 -345.05589 -6.6940567e-09 1.6352636e-07 2.3409271e-07 -4.1770124e-07 -345.05589 0 62857 -345.05589 -345.05589 -7.898902e-09 -9.9205483e-09 -5.7899967e-09 -7.986161e-09 -345.05589 0 Loop time of 17.8741 on 1 procs for 862 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -345.055874115 -345.055889886 -345.055889886 Force two-norm initial, final = 0.146062 2.09175e-11 Force max component initial, final = 0.100606 1.21646e-11 Final line search alpha, max atom move = 1 1.21646e-11 Iterations, force evaluations = 862 1724 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.55 | 16.55 | 16.55 | 0.0 | 92.59 Neigh | 0.066406 | 0.066406 | 0.066406 | 0.0 | 0.37 Comm | 0.28213 | 0.28213 | 0.28213 | 0.0 | 1.58 Output | 0.00041723 | 0.00041723 | 0.00041723 | 0.0 | 0.00 Modify | 0.0018282 | 0.0018282 | 0.0018282 | 0.0 | 0.01 Other | | 0.9734 | | | 5.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5878 ave 5878 max 5878 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35878 ave 35878 max 35878 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35878 Ave neighs/atom = 309.293 Neighbor list builds = 8 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 62857 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 62857 -345.04964 -345.04964 14.516376 -83.214005 77.397564 49.365569 -345.04964 0 62900 -345.04966 -345.04966 2.8424597 2.150717 0.61032286 5.7663391 -345.04966 0 63000 -345.04966 -345.04966 -0.015886371 0.1930225 -0.28988538 0.049203766 -345.04966 0 63100 -345.04966 -345.04966 0.0040219838 -0.01026263 0.015382334 0.0069462477 -345.04966 0 63200 -345.04966 -345.04966 -0.0047254386 -0.0059822214 -0.0046425208 -0.0035515736 -345.04966 0 63300 -345.04966 -345.04966 -9.253335e-08 -1.5803458e-07 -1.3510553e-07 1.5540057e-08 -345.04966 0 63400 -345.04966 -345.04966 -1.1675959e-08 -2.0251104e-08 4.9301107e-10 -1.5269783e-08 -345.04966 0 63405 -345.04966 -345.04966 6.6812024e-09 9.1039214e-10 7.8159721e-09 1.1317243e-08 -345.04966 0 Loop time of 11.3798 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 = -345.049638761 -345.049657733 -345.049657733 Force two-norm initial, final = 0.152732 1.85979e-11 Force max component initial, final = 0.102031 1.38762e-11 Final line search alpha, max atom move = 1 1.38762e-11 Iterations, force evaluations = 548 1096 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.299 | 10.299 | 10.299 | 0.0 | 90.50 Neigh | 0.11838 | 0.11838 | 0.11838 | 0.0 | 1.04 Comm | 0.19404 | 0.19404 | 0.19404 | 0.0 | 1.71 Output | 0.00022602 | 0.00022602 | 0.00022602 | 0.0 | 0.00 Modify | 0.0011084 | 0.0011084 | 0.0011084 | 0.0 | 0.01 Other | | 0.7669 | | | 6.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5878 ave 5878 max 5878 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35878 ave 35878 max 35878 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35878 Ave neighs/atom = 309.293 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 : 63405 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 63405 -345.04288 -345.04288 11.105789 -84.266285 73.332231 44.251422 -345.04288 0 63500 -345.0429 -345.0429 -0.87074097 -0.61946317 -1.5331305 -0.45962922 -345.0429 0 63600 -345.0429 -345.0429 0.071973582 0.14439127 0.10374311 -0.032213636 -345.0429 0 63652 -345.0429 -345.0429 -0.0028487664 0.0038837608 9.3098624e-05 -0.012523159 -345.0429 0 Loop time of 5.15146 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 = -345.042878741 -345.042897592 -345.042897592 Force two-norm initial, final = 0.148239 3.1706e-05 Force max component initial, final = 0.103322 1.5355e-05 Final line search alpha, max atom move = 1 1.5355e-05 Iterations, force evaluations = 247 494 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.7552 | 4.7552 | 4.7552 | 0.0 | 92.31 Neigh | 0.0071297 | 0.0071297 | 0.0071297 | 0.0 | 0.14 Comm | 0.097235 | 0.097235 | 0.097235 | 0.0 | 1.89 Output | 6.8903e-05 | 6.8903e-05 | 6.8903e-05 | 0.0 | 0.00 Modify | 0.00051522 | 0.00051522 | 0.00051522 | 0.0 | 0.01 Other | | 0.2913 | | | 5.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5878 ave 5878 max 5878 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35878 ave 35878 max 35878 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35878 Ave neighs/atom = 309.293 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 : 63652 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 63652 -345.03563 -345.03563 11.927782 -84.065601 72.420852 47.428097 -345.03563 0 63700 -345.03565 -345.03565 3.8315832 11.139865 1.101212 -0.74632696 -345.03565 0 63800 -345.03565 -345.03565 0.025369528 -0.035700952 0.025356975 0.08645256 -345.03565 0 63900 -345.03565 -345.03565 -0.018639941 0.014180383 -0.027896873 -0.042203335 -345.03565 0 64000 -345.03565 -345.03565 0.0025738204 0.0020815118 0.0039998361 0.0016401134 -345.03565 0 64100 -345.03565 -345.03565 1.0564981e-08 1.4606353e-07 -1.4468421e-07 3.0315624e-08 -345.03565 0 64145 -345.03565 -345.03565 -9.7091827e-09 -1.3446161e-08 -8.8891205e-09 -6.792266e-09 -345.03565 0 Loop time of 10.2189 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 = -345.035628568 -345.035649171 -345.035649171 Force two-norm initial, final = 0.148998 3.35889e-11 Force max component initial, final = 0.103077 1.64883e-11 Final line search alpha, max atom move = 1 1.64883e-11 Iterations, force evaluations = 493 986 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.5028 | 9.5028 | 9.5028 | 0.0 | 92.99 Neigh | 0.12288 | 0.12288 | 0.12288 | 0.0 | 1.20 Comm | 0.16598 | 0.16598 | 0.16598 | 0.0 | 1.62 Output | 0.00018215 | 0.00018215 | 0.00018215 | 0.0 | 0.00 Modify | 0.00097919 | 0.00097919 | 0.00097919 | 0.0 | 0.01 Other | | 0.426 | | | 4.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5878 ave 5878 max 5878 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35878 ave 35878 max 35878 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35878 Ave neighs/atom = 309.293 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 : 64145 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 64145 -345.02794 -345.02794 12.680417 -83.717184 71.42754 50.330895 -345.02794 0 64200 -345.02796 -345.02796 -6.6929198 -4.736757 -4.8292014 -10.512801 -345.02796 0 64300 -345.02796 -345.02796 0.051793167 0.052178175 0.23159696 -0.12839564 -345.02796 0 64400 -345.02796 -345.02796 0.11068734 0.13109376 0.17100354 0.029964728 -345.02796 0 64500 -345.02796 -345.02796 -0.0088489124 -0.01106176 0.00082449404 -0.016309471 -345.02796 0 64589 -345.02796 -345.02796 1.7752967e-05 -4.024334e-05 5.7718658e-05 3.5783584e-05 -345.02796 0 Loop time of 9.17854 on 1 procs for 444 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -345.027936741 -345.027959416 -345.027959416 Force two-norm initial, final = 0.14954 4.40633e-07 Force max component initial, final = 0.102651 1.04065e-07 Final line search alpha, max atom move = 1 1.04065e-07 Iterations, force evaluations = 444 888 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.3973 | 8.3973 | 8.3973 | 0.0 | 91.49 Neigh | 0.14407 | 0.14407 | 0.14407 | 0.0 | 1.57 Comm | 0.15879 | 0.15879 | 0.15879 | 0.0 | 1.73 Output | 0.02049 | 0.02049 | 0.02049 | 0.0 | 0.22 Modify | 0.00089765 | 0.00089765 | 0.00089765 | 0.0 | 0.01 Other | | 0.4569 | | | 4.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5878 ave 5878 max 5878 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35878 ave 35878 max 35878 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35878 Ave neighs/atom = 309.293 Neighbor list builds = 19 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 64589 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 64589 -345.01986 -345.01986 13.342331 -83.192995 70.317592 52.902397 -345.01986 0 64600 -345.01987 -345.01987 13.303134 10.875311 22.978844 6.0552469 -345.01987 0 64700 -345.01988 -345.01988 0.045605333 -0.72631531 0.17904478 0.68408653 -345.01988 0 64788 -345.01988 -345.01988 0.046204531 0.040782471 0.016492631 0.081338491 -345.01988 0 Loop time of 4.23719 on 1 procs for 199 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -345.019855244 -345.019879113 -345.019879113 Force two-norm initial, final = 0.149762 0.000119481 Force max component initial, final = 0.10201 9.9735e-05 Final line search alpha, max atom move = 1 9.9735e-05 Iterations, force evaluations = 199 398 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.8098 | 3.8098 | 3.8098 | 0.0 | 89.91 Neigh | 0.13882 | 0.13882 | 0.13882 | 0.0 | 3.28 Comm | 0.054568 | 0.054568 | 0.054568 | 0.0 | 1.29 Output | 9.3937e-05 | 9.3937e-05 | 9.3937e-05 | 0.0 | 0.00 Modify | 0.00042796 | 0.00042796 | 0.00042796 | 0.0 | 0.01 Other | | 0.2335 | | | 5.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5887 ave 5887 max 5887 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35878 ave 35878 max 35878 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35878 Ave neighs/atom = 309.293 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 : 64788 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 64788 -345.01142 -345.01142 13.988887 -82.499931 69.185409 55.281183 -345.01142 0 64800 -345.01144 -345.01144 -3.4748763 -1.6527357 -0.10821112 -8.6636822 -345.01144 0 64900 -345.01145 -345.01145 0.23982318 -0.28426606 1.2328568 -0.22912119 -345.01145 0 65000 -345.01145 -345.01145 -0.11641983 -0.13043377 -0.29705979 0.078234075 -345.01145 0 65100 -345.01145 -345.01145 -0.1064471 -0.016042516 -0.029335388 -0.2739634 -345.01145 0 65176 -345.01145 -345.01145 -0.0052950113 -0.0074198422 0.050980866 -0.059446058 -345.01145 0 Loop time of 8.02567 on 1 procs for 388 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -345.011423979 -345.01144927 -345.01144927 Force two-norm initial, final = 0.149794 9.69916e-05 Force max component initial, final = 0.101162 7.2892e-05 Final line search alpha, max atom move = 1 7.2892e-05 Iterations, force evaluations = 388 776 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.2995 | 7.2995 | 7.2995 | 0.0 | 90.95 Neigh | 0.12277 | 0.12277 | 0.12277 | 0.0 | 1.53 Comm | 0.14303 | 0.14303 | 0.14303 | 0.0 | 1.78 Output | 0.00014591 | 0.00014591 | 0.00014591 | 0.0 | 0.00 Modify | 0.0007627 | 0.0007627 | 0.0007627 | 0.0 | 0.01 Other | | 0.4594 | | | 5.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5887 ave 5887 max 5887 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35878 ave 35878 max 35878 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35878 Ave neighs/atom = 309.293 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 : 65176 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 65176 -345.00269 -345.00269 14.464256 -81.75287 67.99878 57.146858 -345.00269 0 65200 -345.00271 -345.00271 -0.41878758 -3.6329147 -0.94161369 3.3181657 -345.00271 0 65300 -345.00271 -345.00271 -2.2445103 -2.8615162 -2.9450191 -0.9269954 -345.00271 0 65400 -345.00272 -345.00272 1.3149582 2.0769676 1.6589072 0.20899974 -345.00272 0 65433 -345.00272 -345.00272 0.055806078 0.054994153 0.041999566 0.070424515 -345.00272 0 Loop time of 5.41218 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 = -345.002688469 -345.002715015 -345.002715015 Force two-norm initial, final = 0.149512 0.00014124 Force max component initial, final = 0.100247 8.63548e-05 Final line search alpha, max atom move = 1 8.63548e-05 Iterations, force evaluations = 257 514 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.0232 | 5.0232 | 5.0232 | 0.0 | 92.81 Neigh | 0.14382 | 0.14382 | 0.14382 | 0.0 | 2.66 Comm | 0.11542 | 0.11542 | 0.11542 | 0.0 | 2.13 Output | 9.799e-05 | 9.799e-05 | 9.799e-05 | 0.0 | 0.00 Modify | 0.0005312 | 0.0005312 | 0.0005312 | 0.0 | 0.01 Other | | 0.1291 | | | 2.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5887 ave 5887 max 5887 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35878 ave 35878 max 35878 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35878 Ave neighs/atom = 309.293 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 : 65433 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 65433 -344.99369 -344.99369 14.979938 -80.758188 66.700594 58.997408 -344.99369 0 65500 -344.99372 -344.99372 -0.88468815 -1.3538246 -0.59560543 -0.7046344 -344.99372 0 65600 -344.99372 -344.99372 -0.51280685 -0.35931985 -0.31785517 -0.86124554 -344.99372 0 65664 -344.99372 -344.99372 0.041394987 -0.014813059 -5.8134804e-05 0.13905616 -344.99372 0 Loop time of 4.84801 on 1 procs for 231 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -344.993692936 -344.993720708 -344.993720708 Force two-norm initial, final = 0.14899 0.000171795 Force max component initial, final = 0.0990287 0.000170514 Final line search alpha, max atom move = 1 0.000170514 Iterations, force evaluations = 231 462 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.3751 | 4.3751 | 4.3751 | 0.0 | 90.24 Neigh | 0.12455 | 0.12455 | 0.12455 | 0.0 | 2.57 Comm | 0.10928 | 0.10928 | 0.10928 | 0.0 | 2.25 Output | 7.0095e-05 | 7.0095e-05 | 7.0095e-05 | 0.0 | 0.00 Modify | 0.00049138 | 0.00049138 | 0.00049138 | 0.0 | 0.01 Other | | 0.2385 | | | 4.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5887 ave 5887 max 5887 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35886 ave 35886 max 35886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35886 Ave neighs/atom = 309.362 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 : 65664 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 65664 -344.98448 -344.98448 15.348446 -79.759813 65.301321 60.503829 -344.98448 0 65700 -344.98451 -344.98451 0.83770683 0.97847694 1.0154198 0.51922373 -344.98451 0 65800 -344.98451 -344.98451 1.0774915 2.3259235 -0.088799415 0.99535023 -344.98451 0 65900 -344.98451 -344.98451 -9.5615738e-05 -5.9398261e-06 -0.00035935011 7.8442724e-05 -344.98451 0 66000 -344.98451 -344.98451 8.0369785e-08 -9.2224702e-07 5.7418875e-07 5.8916762e-07 -344.98451 0 66100 -344.98451 -344.98451 -2.2019073e-08 -1.1284202e-08 -2.6182819e-08 -2.8590197e-08 -344.98451 0 66200 -344.98451 -344.98451 -3.5114963e-09 -2.8800693e-09 -7.3995446e-10 -6.9144651e-09 -344.98451 0 66300 -344.98451 -344.98451 3.3645333e-09 -2.0671399e-09 8.3576959e-09 3.8030439e-09 -344.98451 0 66362 -344.98451 -344.98451 9.7619775e-10 1.0010746e-09 7.0578585e-10 1.2217328e-09 -344.98451 0 Loop time of 14.4482 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 = -344.984481283 -344.984509784 -344.984509784 Force two-norm initial, final = 0.148229 2.85142e-12 Force max component initial, final = 0.0978059 1.49814e-12 Final line search alpha, max atom move = 1 1.49814e-12 Iterations, force evaluations = 698 1396 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.253 | 13.253 | 13.253 | 0.0 | 91.73 Neigh | 0.13844 | 0.13844 | 0.13844 | 0.0 | 0.96 Comm | 0.20699 | 0.20699 | 0.20699 | 0.0 | 1.43 Output | 0.00027704 | 0.00027704 | 0.00027704 | 0.0 | 0.00 Modify | 0.0014277 | 0.0014277 | 0.0014277 | 0.0 | 0.01 Other | | 0.8483 | | | 5.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5887 ave 5887 max 5887 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35878 ave 35878 max 35878 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35878 Ave neighs/atom = 309.293 Neighbor list builds = 14 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 66362 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 66362 -344.9751 -344.9751 15.620321 -78.5497 63.882749 61.527913 -344.9751 0 66400 -344.97512 -344.97512 2.1731555 -0.35589828 3.0325593 3.8428055 -344.97512 0 66500 -344.97512 -344.97512 -0.13331276 -0.14225467 -0.18039801 -0.077285599 -344.97512 0 66600 -344.97512 -344.97512 -0.049232611 -0.055935633 -0.063364986 -0.028397215 -344.97512 0 66700 -344.97512 -344.97512 -0.020654608 -0.030963786 -0.048304094 0.017304056 -344.97512 0 66800 -344.97512 -344.97512 -0.0088577265 -0.0054373175 -0.0089747433 -0.012161119 -344.97512 0 66870 -344.97512 -344.97512 -0.00067855305 -0.014811517 0.0020857487 0.010690109 -344.97512 0 Loop time of 10.3549 on 1 procs for 508 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -344.975095506 -344.975124675 -344.975124675 Force two-norm initial, final = 0.147019 2.30664e-05 Force max component initial, final = 0.0963235 1.81643e-05 Final line search alpha, max atom move = 1 1.81643e-05 Iterations, force evaluations = 508 1016 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.5064 | 9.5064 | 9.5064 | 0.0 | 91.81 Neigh | 0.073289 | 0.073289 | 0.073289 | 0.0 | 0.71 Comm | 0.13391 | 0.13391 | 0.13391 | 0.0 | 1.29 Output | 0.00020075 | 0.00020075 | 0.00020075 | 0.0 | 0.00 Modify | 0.0010221 | 0.0010221 | 0.0010221 | 0.0 | 0.01 Other | | 0.6402 | | | 6.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5896 ave 5896 max 5896 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35870 ave 35870 max 35870 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35870 Ave neighs/atom = 309.224 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 : 66870 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 66870 -344.96559 -344.96559 11.542583 -85.984771 62.047729 58.564793 -344.96559 0 66900 -344.96562 -344.96562 1.5519693 2.7717919 -2.5248869 4.4090031 -344.96562 0 67000 -344.96562 -344.96562 -0.47220548 -0.35615007 0.04615481 -1.1066212 -344.96562 0 67100 -344.96562 -344.96562 -0.069621346 -0.054773161 -0.059829484 -0.094261393 -344.96562 0 67200 -344.96562 -344.96562 0.0073378 -0.019282134 0.024145815 0.017149719 -344.96562 0 67300 -344.96562 -344.96562 0.0065645143 -0.0073646302 0.0083029459 0.018755227 -344.96562 0 67400 -344.96562 -344.96562 0.0020243265 0.008461017 0.0092586928 -0.01164673 -344.96562 0 67500 -344.96562 -344.96562 -0.0028057282 -0.0015980471 0.0008634119 -0.0076825494 -344.96562 0 67600 -344.96562 -344.96562 1.2775384e-05 0.00031307675 0.00030988285 -0.00058463345 -344.96562 0 67628 -344.96562 -344.96562 0.00021338633 0.00096416941 -0.00054358343 0.00021957301 -344.96562 0 Loop time of 15.6205 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 = -344.965589334 -344.965617918 -344.965617918 Force two-norm initial, final = 0.150234 1.394e-06 Force max component initial, final = 0.105443 1.18244e-06 Final line search alpha, max atom move = 1 1.18244e-06 Iterations, force evaluations = 758 1516 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.446 | 14.446 | 14.446 | 0.0 | 92.48 Neigh | 0.12738 | 0.12738 | 0.12738 | 0.0 | 0.82 Comm | 0.3584 | 0.3584 | 0.3584 | 0.0 | 2.29 Output | 0.00029421 | 0.00029421 | 0.00029421 | 0.0 | 0.00 Modify | 0.0014985 | 0.0014985 | 0.0014985 | 0.0 | 0.01 Other | | 0.6865 | | | 4.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5896 ave 5896 max 5896 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35870 ave 35870 max 35870 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35870 Ave neighs/atom = 309.224 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 : 67628 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 67628 -344.956 -344.956 15.971048 -75.943092 60.873916 62.982319 -344.956 0 67700 -344.95603 -344.95603 -1.6612549 -0.59443771 -1.551185 -2.8381421 -344.95603 0 67800 -344.95603 -344.95603 -0.10693938 -0.097450374 -0.13742887 -0.085938892 -344.95603 0 67900 -344.95603 -344.95603 -0.012707389 -0.031171325 -0.0131561 0.0062052592 -344.95603 0 68000 -344.95603 -344.95603 -0.0017460416 0.0026709186 -0.0040074507 -0.0039015926 -344.95603 0 68015 -344.95603 -344.95603 0.0017763576 0.0025527964 0.0052183143 -0.0024420378 -344.95603 0 Loop time of 8.13962 on 1 procs for 387 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -344.956001352 -344.956031527 -344.956031527 Force two-norm initial, final = 0.144017 1.08652e-05 Force max component initial, final = 0.0931296 6.39907e-06 Final line search alpha, max atom move = 1 6.39907e-06 Iterations, force evaluations = 387 774 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.4237 | 7.4237 | 7.4237 | 0.0 | 91.20 Neigh | 0.12358 | 0.12358 | 0.12358 | 0.0 | 1.52 Comm | 0.14365 | 0.14365 | 0.14365 | 0.0 | 1.76 Output | 0.00015187 | 0.00015187 | 0.00015187 | 0.0 | 0.00 Modify | 0.00079656 | 0.00079656 | 0.00079656 | 0.0 | 0.01 Other | | 0.4477 | | | 5.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5888 ave 5888 max 5888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35870 ave 35870 max 35870 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35870 Ave neighs/atom = 309.224 Neighbor list builds = 22 Dangerous builds = 12 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 68015 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 68015 -344.94636 -344.94636 16.083985 -74.393683 59.293219 63.352417 -344.94636 0 68100 -344.94639 -344.94639 2.0849868 1.2138856 1.8297636 3.2113114 -344.94639 0 68200 -344.94639 -344.94639 0.25307223 0.27459628 -0.1201443 0.60476471 -344.94639 0 68300 -344.94639 -344.94639 0.045059656 0.0058678151 0.070961543 0.05834961 -344.94639 0 68400 -344.94639 -344.94639 0.021149051 -0.024344191 0.043490124 0.044301219 -344.94639 0 68500 -344.94639 -344.94639 -1.6010124e-07 4.5084156e-05 -5.893944e-05 1.337498e-05 -344.94639 0 68557 -344.94639 -344.94639 7.7711794e-07 1.9974677e-07 1.310348e-06 8.2125907e-07 -344.94639 0 Loop time of 11.2248 on 1 procs for 542 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -344.946362123 -344.94639202 -344.94639202 Force two-norm initial, final = 0.142059 1.92912e-09 Force max component initial, final = 0.0912306 1.60687e-09 Final line search alpha, max atom move = 1 1.60687e-09 Iterations, force evaluations = 542 1084 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.442 | 10.442 | 10.442 | 0.0 | 93.03 Neigh | 0.059 | 0.059 | 0.059 | 0.0 | 0.53 Comm | 0.20996 | 0.20996 | 0.20996 | 0.0 | 1.87 Output | 0.00018644 | 0.00018644 | 0.00018644 | 0.0 | 0.00 Modify | 0.021402 | 0.021402 | 0.021402 | 0.0 | 0.19 Other | | 0.4923 | | | 4.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5888 ave 5888 max 5888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35862 ave 35862 max 35862 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35862 Ave neighs/atom = 309.155 Neighbor list builds = 16 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 68557 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 68557 -344.93671 -344.93671 16.132193 -72.740655 57.652115 63.48512 -344.93671 0 68600 -344.93673 -344.93673 6.592575 9.1404966 1.0317242 9.6055041 -344.93673 0 68700 -344.93674 -344.93674 -1.9141411 -1.0894186 -1.8233628 -2.829642 -344.93674 0 68800 -344.93674 -344.93674 -0.14127932 -0.017288671 -0.26209249 -0.14445681 -344.93674 0 68900 -344.93674 -344.93674 -0.01313296 0.0093741851 -0.03138637 -0.017386696 -344.93674 0 69000 -344.93674 -344.93674 2.7268015e-05 6.6712966e-06 4.798862e-05 2.714413e-05 -344.93674 0 69100 -344.93674 -344.93674 -1.3928937e-08 -4.228453e-08 -1.664067e-08 1.7138391e-08 -344.93674 0 69200 -344.93674 -344.93674 -5.3102833e-08 -1.0401012e-07 2.4387966e-08 -7.9686347e-08 -344.93674 0 69270 -344.93674 -344.93674 1.6018225e-09 -3.9358749e-10 3.2564253e-09 1.9426296e-09 -344.93674 0 Loop time of 14.7353 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 = -344.936706844 -344.936736583 -344.936736583 Force two-norm initial, final = 0.139834 9.22817e-12 Force max component initial, final = 0.0892048 3.99341e-12 Final line search alpha, max atom move = 1 3.99341e-12 Iterations, force evaluations = 713 1426 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.446 | 13.446 | 13.446 | 0.0 | 91.25 Neigh | 0.16366 | 0.16366 | 0.16366 | 0.0 | 1.11 Comm | 0.31077 | 0.31077 | 0.31077 | 0.0 | 2.11 Output | 0.00025511 | 0.00025511 | 0.00025511 | 0.0 | 0.00 Modify | 0.021865 | 0.021865 | 0.021865 | 0.0 | 0.15 Other | | 0.7932 | | | 5.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5888 ave 5888 max 5888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35866 ave 35866 max 35866 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35866 Ave neighs/atom = 309.19 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 : 69270 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 69270 -344.92707 -344.92707 16.121464 -70.982403 55.96983 63.376966 -344.92707 0 69300 -344.9271 -344.9271 11.801197 20.339387 10.670853 4.393351 -344.9271 0 69400 -344.9271 -344.9271 -0.44157285 -1.8368538 -0.16277927 0.67491451 -344.9271 0 69500 -344.9271 -344.9271 0.0054996149 0.22126438 -0.055727564 -0.14903797 -344.9271 0 69600 -344.9271 -344.9271 0.069394763 0.054401646 0.083041253 0.070741391 -344.9271 0 69700 -344.9271 -344.9271 -0.0011366097 -0.007368965 -0.0063393954 0.010298531 -344.9271 0 69800 -344.9271 -344.9271 -3.306778e-05 -0.00017992799 0.00021547644 -0.00013475179 -344.9271 0 69891 -344.9271 -344.9271 1.5329203e-08 5.0779401e-08 6.5977631e-08 -7.0769424e-08 -344.9271 0 Loop time of 12.7702 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 = -344.927072042 -344.92710147 -344.92710147 Force two-norm initial, final = 0.137343 1.36149e-10 Force max component initial, final = 0.08705 8.67872e-11 Final line search alpha, max atom move = 1 8.67872e-11 Iterations, force evaluations = 621 1242 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.682 | 11.682 | 11.682 | 0.0 | 91.48 Neigh | 0.10052 | 0.10052 | 0.10052 | 0.0 | 0.79 Comm | 0.17401 | 0.17401 | 0.17401 | 0.0 | 1.36 Output | 0.00021195 | 0.00021195 | 0.00021195 | 0.0 | 0.00 Modify | 0.021587 | 0.021587 | 0.021587 | 0.0 | 0.17 Other | | 0.7918 | | | 6.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5897 ave 5897 max 5897 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35866 ave 35866 max 35866 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35866 Ave neighs/atom = 309.19 Neighbor list builds = 20 Dangerous builds = 11 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 69891 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 69891 -344.91749 -344.91749 16.050941 -69.126639 54.244164 63.035298 -344.91749 0 69900 -344.91751 -344.91751 -3.2424031 -5.4740982 0.29483952 -4.5479506 -344.91751 0 70000 -344.91752 -344.91752 -1.285346 -0.51991107 -0.40827749 -2.9278494 -344.91752 0 70100 -344.91752 -344.91752 0.073202948 0.11179889 0.40617716 -0.29836721 -344.91752 0 70179 -344.91752 -344.91752 -0.0067110194 -0.057465129 0.033174527 0.0041575441 -344.91752 0 Loop time of 6.04261 on 1 procs for 288 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -344.917493179 -344.917522022 -344.917522022 Force two-norm initial, final = 0.134592 9.59136e-05 Force max component initial, final = 0.0847752 7.04782e-05 Final line search alpha, max atom move = 0.5 3.52391e-05 Iterations, force evaluations = 288 576 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.3825 | 5.3825 | 5.3825 | 0.0 | 89.08 Neigh | 0.093515 | 0.093515 | 0.093515 | 0.0 | 1.55 Comm | 0.11662 | 0.11662 | 0.11662 | 0.0 | 1.93 Output | 0.0001018 | 0.0001018 | 0.0001018 | 0.0 | 0.00 Modify | 0.00056124 | 0.00056124 | 0.00056124 | 0.0 | 0.01 Other | | 0.4493 | | | 7.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5897 ave 5897 max 5897 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35858 ave 35858 max 35858 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35858 Ave neighs/atom = 309.121 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 : 70179 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 70179 -344.908 -344.908 15.918291 -67.234434 52.510128 62.479178 -344.908 0 70200 -344.90804 -344.90804 4.3968629 3.1012698 3.9511332 6.1381857 -344.90804 0 70300 -344.90804 -344.90804 0.10714757 0.12270885 0.066482279 0.13225157 -344.90804 0 70400 -344.90804 -344.90804 -0.044313829 -0.055477326 -0.017472231 -0.05999193 -344.90804 0 70496 -344.90804 -344.90804 0.0055796175 0.010792542 0.0029942541 0.0029520569 -344.90804 0 Loop time of 6.6391 on 1 procs for 317 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -344.908003097 -344.908041766 -344.908041766 Force two-norm initial, final = 0.131657 1.63956e-05 Force max component initial, final = 0.082456 1.32372e-05 Final line search alpha, max atom move = 1 1.32372e-05 Iterations, force evaluations = 317 634 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.1902 | 6.1902 | 6.1902 | 0.0 | 93.24 Neigh | 0.1072 | 0.1072 | 0.1072 | 0.0 | 1.61 Comm | 0.11882 | 0.11882 | 0.11882 | 0.0 | 1.79 Output | 9.6083e-05 | 9.6083e-05 | 9.6083e-05 | 0.0 | 0.00 Modify | 0.00065327 | 0.00065327 | 0.00065327 | 0.0 | 0.01 Other | | 0.2222 | | | 3.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5897 ave 5897 max 5897 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35858 ave 35858 max 35858 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35858 Ave neighs/atom = 309.121 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 : 70496 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 70496 -344.89866 -344.89866 11.412686 -73.864998 50.318041 57.785015 -344.89866 0 70500 -344.89868 -344.89868 -10.410824 -88.915404 16.75822 40.924712 -344.89868 0 70600 -344.89869 -344.89869 1.723802 1.7024685 3.9309832 -0.46204574 -344.89869 0 70700 -344.89869 -344.89869 -0.46820762 -0.31180333 -0.25330382 -0.8395157 -344.89869 0 70800 -344.89869 -344.89869 -0.16559325 -0.026952674 -0.06598661 -0.40384047 -344.89869 0 70900 -344.89869 -344.89869 0.011695522 0.0013021405 0.0074803438 0.026304082 -344.89869 0 71000 -344.89869 -344.89869 0.00038570685 0.00030738316 0.0005332301 0.00031650728 -344.89869 0 71100 -344.89869 -344.89869 2.8015071e-05 9.1600817e-05 1.9085916e-05 -2.664152e-05 -344.89869 0 71200 -344.89869 -344.89869 2.0717402e-06 -5.2854048e-06 2.8845967e-05 -1.7345342e-05 -344.89869 0 71237 -344.89869 -344.89869 3.5365244e-07 4.1584738e-07 -1.064815e-07 7.5159145e-07 -344.89869 0 Loop time of 15.4281 on 1 procs for 741 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -344.898664222 -344.898690299 -344.898690299 Force two-norm initial, final = 0.132371 1.10202e-09 Force max component initial, final = 0.0905843 9.21698e-10 Final line search alpha, max atom move = 1 9.21698e-10 Iterations, force evaluations = 741 1482 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.208 | 14.208 | 14.208 | 0.0 | 92.09 Neigh | 0.05744 | 0.05744 | 0.05744 | 0.0 | 0.37 Comm | 0.2834 | 0.2834 | 0.2834 | 0.0 | 1.84 Output | 0.0003171 | 0.0003171 | 0.0003171 | 0.0 | 0.00 Modify | 0.0015256 | 0.0015256 | 0.0015256 | 0.0 | 0.01 Other | | 0.8775 | | | 5.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5889 ave 5889 max 5889 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35858 ave 35858 max 35858 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35858 Ave neighs/atom = 309.121 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 : 71237 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 71237 -344.88948 -344.88948 15.42685 -63.173195 48.837877 60.615868 -344.88948 0 71300 -344.8895 -344.8895 0.44959362 -0.60767799 1.5752314 0.38122742 -344.8895 0 71400 -344.8895 -344.8895 0.03420834 -0.0022311692 0.016899133 0.087957055 -344.8895 0 71500 -344.8895 -344.8895 -0.06485049 -0.1284544 -0.043348098 -0.02274897 -344.8895 0 71600 -344.8895 -344.8895 1.3902091e-05 1.9200102e-06 -1.8491895e-05 5.8278159e-05 -344.8895 0 71700 -344.8895 -344.8895 5.6183382e-07 -9.2738876e-07 -5.4788936e-07 3.1607796e-06 -344.8895 0 71800 -344.8895 -344.8895 4.5384569e-10 1.7583074e-08 -2.0929573e-08 4.708036e-09 -344.8895 0 71872 -344.8895 -344.8895 -1.5839381e-08 -3.2488236e-08 -1.6427239e-08 1.3973308e-09 -344.8895 0 Loop time of 13.2302 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 = -344.889475478 -344.889501677 -344.889501677 Force two-norm initial, final = 0.124903 4.55955e-11 Force max component initial, final = 0.0774733 3.98446e-11 Final line search alpha, max atom move = 1 3.98446e-11 Iterations, force evaluations = 635 1270 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.227 | 12.227 | 12.227 | 0.0 | 92.42 Neigh | 0.095796 | 0.095796 | 0.095796 | 0.0 | 0.72 Comm | 0.21139 | 0.21139 | 0.21139 | 0.0 | 1.60 Output | 0.00022793 | 0.00022793 | 0.00022793 | 0.0 | 0.00 Modify | 0.0013423 | 0.0013423 | 0.0013423 | 0.0 | 0.01 Other | | 0.6942 | | | 5.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5889 ave 5889 max 5889 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35850 ave 35850 max 35850 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35850 Ave neighs/atom = 309.052 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 : 71872 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 71872 -344.88047 -344.88047 15.144851 -60.977466 46.96595 59.446068 -344.88047 0 71900 -344.88049 -344.88049 2.7270173 1.8471482 6.4427289 -0.10882516 -344.88049 0 72000 -344.88049 -344.88049 0.18048827 0.59790167 -0.25938398 0.20294712 -344.88049 0 72100 -344.88049 -344.88049 -0.026665967 -0.027222401 -0.01659474 -0.036180762 -344.88049 0 72200 -344.88049 -344.88049 -0.0017047487 -0.002657363 -0.003544145 0.001087262 -344.88049 0 72300 -344.88049 -344.88049 5.6048305e-08 3.1039012e-07 -2.2332371e-07 8.1078501e-08 -344.88049 0 72400 -344.88049 -344.88049 9.2952751e-08 8.2476486e-08 1.2689172e-07 6.9490049e-08 -344.88049 0 72404 -344.88049 -344.88049 1.3700767e-08 6.8525699e-08 -3.4845029e-08 7.4216325e-09 -344.88049 0 Loop time of 11.1653 on 1 procs for 532 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -344.880468176 -344.880493237 -344.880493237 Force two-norm initial, final = 0.121207 9.76802e-11 Force max component initial, final = 0.0747817 8.40433e-11 Final line search alpha, max atom move = 1 8.40433e-11 Iterations, force evaluations = 532 1064 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.248 | 10.248 | 10.248 | 0.0 | 91.79 Neigh | 0.0956 | 0.0956 | 0.0956 | 0.0 | 0.86 Comm | 0.11172 | 0.11172 | 0.11172 | 0.0 | 1.00 Output | 0.00022697 | 0.00022697 | 0.00022697 | 0.0 | 0.00 Modify | 0.021471 | 0.021471 | 0.021471 | 0.0 | 0.19 Other | | 0.6879 | | | 6.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5898 ave 5898 max 5898 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35842 ave 35842 max 35842 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35842 Ave neighs/atom = 308.983 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 : 72404 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 72404 -344.8717 -344.8717 10.45147 -69.34596 43.608675 57.091694 -344.8717 0 72500 -344.87172 -344.87172 1.3325474 -0.85749749 1.8100816 3.0450582 -344.87172 0 72600 -344.87172 -344.87172 0.32320115 0.5191701 0.57705844 -0.1266251 -344.87172 0 72700 -344.87172 -344.87172 -0.038929522 -0.019944376 -0.046639975 -0.050204216 -344.87172 0 72800 -344.87172 -344.87172 -1.4868288e-05 -2.4889153e-05 -2.5133998e-05 5.4182859e-06 -344.87172 0 72884 -344.87172 -344.87172 -3.5598229e-08 -4.7665149e-08 -2.1573915e-08 -3.7555625e-08 -344.87172 0 Loop time of 9.99476 on 1 procs for 480 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -344.871695451 -344.871719053 -344.871719053 Force two-norm initial, final = 0.124201 8.12864e-11 Force max component initial, final = 0.085046 5.84598e-11 Final line search alpha, max atom move = 1 5.84598e-11 Iterations, force evaluations = 480 960 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.0761 | 9.0761 | 9.0761 | 0.0 | 90.81 Neigh | 0.07129 | 0.07129 | 0.07129 | 0.0 | 0.71 Comm | 0.25081 | 0.25081 | 0.25081 | 0.0 | 2.51 Output | 0.00018024 | 0.00018024 | 0.00018024 | 0.0 | 0.00 Modify | 0.017272 | 0.017272 | 0.017272 | 0.0 | 0.17 Other | | 0.5791 | | | 5.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5898 ave 5898 max 5898 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35854 ave 35854 max 35854 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35854 Ave neighs/atom = 309.086 Neighbor list builds = 12 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 72884 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 72884 -344.86316 -344.86316 14.358583 -56.566735 43.10471 56.537773 -344.86316 0 72900 -344.86318 -344.86318 7.399352 1.5860702 12.663095 7.948891 -344.86318 0 73000 -344.86318 -344.86318 0.75480161 0.48471623 -0.047844112 1.8275327 -344.86318 0 73100 -344.86318 -344.86318 0.018571173 -0.030969548 -0.043697883 0.13038095 -344.86318 0 73200 -344.86318 -344.86318 0.06968021 0.090390873 0.035586831 0.083062927 -344.86318 0 73300 -344.86318 -344.86318 0.0093085657 0.057834344 0.056420139 -0.086328786 -344.86318 0 73395 -344.86318 -344.86318 -0.031034239 -0.041950518 -0.037553154 -0.013599046 -344.86318 0 Loop time of 10.748 on 1 procs for 511 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -344.863157837 -344.863180301 -344.863180301 Force two-norm initial, final = 0.113296 8.60426e-05 Force max component initial, final = 0.0693742 5.14513e-05 Final line search alpha, max atom move = 1 5.14513e-05 Iterations, force evaluations = 511 1022 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.7831 | 9.7831 | 9.7831 | 0.0 | 91.02 Neigh | 0.11575 | 0.11575 | 0.11575 | 0.0 | 1.08 Comm | 0.2489 | 0.2489 | 0.2489 | 0.0 | 2.32 Output | 0.00021029 | 0.00021029 | 0.00021029 | 0.0 | 0.00 Modify | 0.0010393 | 0.0010393 | 0.0010393 | 0.0 | 0.01 Other | | 0.5991 | | | 5.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5906 ave 5906 max 5906 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35854 ave 35854 max 35854 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35854 Ave neighs/atom = 309.086 Neighbor list builds = 12 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 73395 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 73395 -344.85489 -344.85489 22.444844 -46.505554 41.819394 72.020691 -344.85489 0 73400 -344.85491 -344.85491 -13.746122 -48.842299 36.742699 -29.138764 -344.85491 0 73500 -344.85492 -344.85492 1.7611545 3.2324687 2.8105684 -0.7595736 -344.85492 0 73600 -344.85492 -344.85492 -1.2028446 -1.3759419 -1.4664117 -0.76618026 -344.85492 0 73700 -344.85492 -344.85492 -0.011971729 0.18347064 -0.23413357 0.014747743 -344.85492 0 73800 -344.85492 -344.85492 -0.20544851 -0.24811287 -0.15119075 -0.21704192 -344.85492 0 73900 -344.85492 -344.85492 0.069442424 0.085752414 0.04503815 0.077536708 -344.85492 0 73987 -344.85492 -344.85492 0.035779963 0.028583941 0.017091647 0.061664302 -344.85492 0 Loop time of 12.4538 on 1 procs for 592 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -344.854891744 -344.854917954 -344.854917954 Force two-norm initial, final = 0.118763 9.81328e-05 Force max component initial, final = 0.0883285 7.56263e-05 Final line search alpha, max atom move = 1 7.56263e-05 Iterations, force evaluations = 592 1184 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.545 | 11.545 | 11.545 | 0.0 | 92.70 Neigh | 0.15808 | 0.15808 | 0.15808 | 0.0 | 1.27 Comm | 0.25038 | 0.25038 | 0.25038 | 0.0 | 2.01 Output | 0.000211 | 0.000211 | 0.000211 | 0.0 | 0.00 Modify | 0.0012133 | 0.0012133 | 0.0012133 | 0.0 | 0.01 Other | | 0.4993 | | | 4.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5898 ave 5898 max 5898 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35846 ave 35846 max 35846 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35846 Ave neighs/atom = 309.017 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 : 73987 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 73987 -344.84695 -344.84695 9.082992 -62.263452 37.713569 51.798859 -344.84695 0 74000 -344.84697 -344.84697 1.1607468 5.198972 -3.0575527 1.3408211 -344.84697 0 74100 -344.84697 -344.84697 -0.66470458 0.45333152 -0.42828589 -2.0191594 -344.84697 0 74200 -344.84697 -344.84697 -0.15721413 -0.5612105 -0.50662768 0.59619578 -344.84697 0 74300 -344.84697 -344.84697 0.016443806 -0.021869158 -0.012565443 0.083766019 -344.84697 0 74400 -344.84697 -344.84697 -0.0014178757 -0.0015089279 -0.0013822418 -0.0013624573 -344.84697 0 74425 -344.84697 -344.84697 -3.7766741e-06 1.775648e-05 -0.00036317171 0.00033408521 -344.84697 0 Loop time of 9.5145 on 1 procs for 438 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 = -344.846954118 -344.846973298 -344.846973298 Force two-norm initial, final = 0.111178 9.13821e-07 Force max component initial, final = 0.0763636 4.45409e-07 Final line search alpha, max atom move = 1 4.45409e-07 Iterations, force evaluations = 438 876 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.7579 | 8.7579 | 8.7579 | 0.0 | 92.05 Neigh | 0.075965 | 0.075965 | 0.075965 | 0.0 | 0.80 Comm | 0.2161 | 0.2161 | 0.2161 | 0.0 | 2.27 Output | 0.00018692 | 0.00018692 | 0.00018692 | 0.0 | 0.00 Modify | 0.00093269 | 0.00093269 | 0.00093269 | 0.0 | 0.01 Other | | 0.4634 | | | 4.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5898 ave 5898 max 5898 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35846 ave 35846 max 35846 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35846 Ave neighs/atom = 309.017 Neighbor list builds = 16 Dangerous builds = 11 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 74425 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 74425 -344.83933 -344.83933 8.4974975 -52.709172 31.383982 46.817683 -344.83933 0 74500 -344.83935 -344.83935 -0.34393591 -0.20752932 0.17757626 -1.0018547 -344.83935 0 74600 -344.83935 -344.83935 0.60537934 0.93271532 0.74595857 0.13746412 -344.83935 0 74700 -344.83935 -344.83935 -0.0084329638 -0.0066799682 -0.098365302 0.079746379 -344.83935 0 74800 -344.83935 -344.83935 5.7912358e-05 -0.00099860625 0.001233465 -6.1121665e-05 -344.83935 0 74900 -344.83935 -344.83935 6.2960394e-07 6.6940952e-07 6.9225325e-07 5.2714904e-07 -344.83935 0 74936 -344.83935 -344.83935 -9.1734114e-09 3.3012444e-08 -6.1949501e-08 1.4168232e-09 -344.83935 0 Loop time of 11.6633 on 1 procs for 511 steps with 116 atoms 91.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -344.839333196 -344.83935002 -344.83935002 Force two-norm initial, final = 0.0963684 8.90837e-11 Force max component initial, final = 0.0646463 7.59785e-11 Final line search alpha, max atom move = 1 7.59785e-11 Iterations, force evaluations = 511 1022 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.642 | 10.642 | 10.642 | 0.0 | 91.24 Neigh | 0.16552 | 0.16552 | 0.16552 | 0.0 | 1.42 Comm | 0.1794 | 0.1794 | 0.1794 | 0.0 | 1.54 Output | 0.00021577 | 0.00021577 | 0.00021577 | 0.0 | 0.00 Modify | 0.0011292 | 0.0011292 | 0.0011292 | 0.0 | 0.01 Other | | 0.6751 | | | 5.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5898 ave 5898 max 5898 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35838 ave 35838 max 35838 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35838 Ave neighs/atom = 308.948 Neighbor list builds = 16 Dangerous builds = 11 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 74936 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 74936 -344.83205 -344.83205 12.223611 -46.868751 35.023846 48.515739 -344.83205 0 75000 -344.83206 -344.83206 0.95817628 1.9654979 0.88157316 0.027457804 -344.83206 0 75100 -344.83206 -344.83206 0.12087878 0.28358647 0.26590506 -0.18685519 -344.83206 0 75200 -344.83206 -344.83206 -0.43965861 -0.41178074 -0.64151892 -0.26567616 -344.83206 0 75300 -344.83206 -344.83206 -0.021676174 -0.0080535268 0.021301947 -0.078276941 -344.83206 0 75384 -344.83206 -344.83206 -9.9812323e-06 -0.00015631923 0.00029730142 -0.00017092588 -344.83206 0 Loop time of 9.30234 on 1 procs for 448 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -344.832045027 -344.832061468 -344.832061468 Force two-norm initial, final = 0.0948789 4.86254e-07 Force max component initial, final = 0.0595037 3.64632e-07 Final line search alpha, max atom move = 1 3.64632e-07 Iterations, force evaluations = 448 896 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.6243 | 8.6243 | 8.6243 | 0.0 | 92.71 Neigh | 0.091489 | 0.091489 | 0.091489 | 0.0 | 0.98 Comm | 0.15098 | 0.15098 | 0.15098 | 0.0 | 1.62 Output | 0.00016093 | 0.00016093 | 0.00016093 | 0.0 | 0.00 Modify | 0.00094581 | 0.00094581 | 0.00094581 | 0.0 | 0.01 Other | | 0.4345 | | | 4.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5898 ave 5898 max 5898 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35830 ave 35830 max 35830 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35830 Ave neighs/atom = 308.879 Neighbor list builds = 12 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 75384 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 75384 -344.8251 -344.8251 11.656121 -44.254195 32.984854 46.237703 -344.8251 0 75400 -344.82512 -344.82512 6.6928498 10.084791 2.7190729 7.2746855 -344.82512 0 75500 -344.82512 -344.82512 0.13311434 0.19078151 0.066044141 0.14251738 -344.82512 0 75600 -344.82512 -344.82512 -0.014877418 -0.041261657 -0.0043938635 0.0010232682 -344.82512 0 75700 -344.82512 -344.82512 -0.0097476673 -0.02473911 0.021645721 -0.026149613 -344.82512 0 75730 -344.82512 -344.82512 -0.0044671412 -0.022029286 0.0010450195 0.0075828428 -344.82512 0 Loop time of 7.2061 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 = -344.825102959 -344.825117861 -344.825117861 Force two-norm initial, final = 0.0898994 2.91276e-05 Force max component initial, final = 0.0567104 2.70199e-05 Final line search alpha, max atom move = 1 2.70199e-05 Iterations, force evaluations = 346 692 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.6522 | 6.6522 | 6.6522 | 0.0 | 92.31 Neigh | 0.050054 | 0.050054 | 0.050054 | 0.0 | 0.69 Comm | 0.16068 | 0.16068 | 0.16068 | 0.0 | 2.23 Output | 0.000139 | 0.000139 | 0.000139 | 0.0 | 0.00 Modify | 0.00075006 | 0.00075006 | 0.00075006 | 0.0 | 0.01 Other | | 0.3422 | | | 4.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5906 ave 5906 max 5906 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35830 ave 35830 max 35830 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35830 Ave neighs/atom = 308.879 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 : 75730 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 75730 -344.81852 -344.81852 11.052718 -41.616316 30.930035 43.844436 -344.81852 0 75800 -344.81854 -344.81854 -0.067310419 -1.3481014 -1.0433773 2.1895474 -344.81854 0 75900 -344.81854 -344.81854 -0.070234214 -0.17039832 -0.099009409 0.058705082 -344.81854 0 76000 -344.81854 -344.81854 -0.018582999 -0.047401599 0.036035012 -0.044382411 -344.81854 0 76100 -344.81854 -344.81854 -0.0079296565 0.011109042 -0.025519327 -0.0093786838 -344.81854 0 76177 -344.81854 -344.81854 1.997801e-05 0.00079604171 -0.0010739366 0.00033782891 -344.81854 0 Loop time of 9.28904 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 = -344.818523817 -344.818537201 -344.818537201 Force two-norm initial, final = 0.0847986 1.88612e-06 Force max component initial, final = 0.0537757 1.31719e-06 Final line search alpha, max atom move = 1 1.31719e-06 Iterations, force evaluations = 447 894 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.5918 | 8.5918 | 8.5918 | 0.0 | 92.49 Neigh | 0.050385 | 0.050385 | 0.050385 | 0.0 | 0.54 Comm | 0.20743 | 0.20743 | 0.20743 | 0.0 | 2.23 Output | 0.00015116 | 0.00015116 | 0.00015116 | 0.0 | 0.00 Modify | 0.00095129 | 0.00095129 | 0.00095129 | 0.0 | 0.01 Other | | 0.4383 | | | 4.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5906 ave 5906 max 5906 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35830 ave 35830 max 35830 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35830 Ave neighs/atom = 308.879 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 : 76177 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 76177 -344.81232 -344.81232 10.428953 -38.892097 28.857495 41.321461 -344.81232 0 76200 -344.81233 -344.81233 -0.82516349 -1.3990601 -0.26309282 -0.81333755 -344.81233 0 76300 -344.81234 -344.81234 -0.21733549 -0.31380515 -0.31248593 -0.025715379 -344.81234 0 76400 -344.81234 -344.81234 0.020841159 0.011754552 0.0183686 0.032400324 -344.81234 0 76500 -344.81234 -344.81234 -0.00069145741 -0.00044695045 -0.00039851797 -0.0012289038 -344.81234 0 76600 -344.81234 -344.81234 9.9651288e-07 -3.3015992e-07 -5.4529195e-07 3.8649905e-06 -344.81234 0 76627 -344.81234 -344.81234 1.604696e-07 9.3194943e-08 5.5627734e-08 3.3258613e-07 -344.81234 0 Loop time of 9.40931 on 1 procs for 450 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -344.812324325 -344.812336194 -344.812336194 Force two-norm initial, final = 0.0795182 4.51798e-10 Force max component initial, final = 0.0506818 4.07922e-10 Final line search alpha, max atom move = 1 4.07922e-10 Iterations, force evaluations = 450 900 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.7907 | 8.7907 | 8.7907 | 0.0 | 93.43 Neigh | 0.05025 | 0.05025 | 0.05025 | 0.0 | 0.53 Comm | 0.11016 | 0.11016 | 0.11016 | 0.0 | 1.17 Output | 0.00019932 | 0.00019932 | 0.00019932 | 0.0 | 0.00 Modify | 0.00089812 | 0.00089812 | 0.00089812 | 0.0 | 0.01 Other | | 0.4571 | | | 4.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5898 ave 5898 max 5898 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35830 ave 35830 max 35830 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35830 Ave neighs/atom = 308.879 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 : 76627 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 76627 -344.80652 -344.80652 9.7736027 -36.153503 26.774914 38.699397 -344.80652 0 76700 -344.80653 -344.80653 0.36168554 1.2204466 0.35839072 -0.49378069 -344.80653 0 76800 -344.80653 -344.80653 -0.011806032 -0.058870185 -0.030802373 0.054254463 -344.80653 0 76900 -344.80653 -344.80653 -0.012230147 -0.04386544 -0.02549869 0.032673688 -344.80653 0 77000 -344.80653 -344.80653 -0.0006449799 0.0037722075 0.0021394501 -0.0078465973 -344.80653 0 77081 -344.80653 -344.80653 0.00027929488 0.00025738301 0.00024579449 0.00033470714 -344.80653 0 Loop time of 9.43925 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 = -344.806519865 -344.806530272 -344.806530272 Force two-norm initial, final = 0.0741386 6.04784e-07 Force max component initial, final = 0.0474663 4.10528e-07 Final line search alpha, max atom move = 1 4.10528e-07 Iterations, force evaluations = 454 908 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.6239 | 8.6239 | 8.6239 | 0.0 | 91.36 Neigh | 0.068635 | 0.068635 | 0.068635 | 0.0 | 0.73 Comm | 0.20416 | 0.20416 | 0.20416 | 0.0 | 2.16 Output | 0.00015903 | 0.00015903 | 0.00015903 | 0.0 | 0.00 Modify | 0.021301 | 0.021301 | 0.021301 | 0.0 | 0.23 Other | | 0.5211 | | | 5.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5898 ave 5898 max 5898 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35830 ave 35830 max 35830 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35830 Ave neighs/atom = 308.879 Neighbor list builds = 10 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 77081 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 77081 -344.80112 -344.80112 9.0936124 -33.379154 24.679614 35.980377 -344.80112 0 77100 -344.80113 -344.80113 1.4067383 1.2937214 1.7052289 1.2212646 -344.80113 0 77200 -344.80113 -344.80113 0.055075014 -0.22560149 0.12520799 0.26561855 -344.80113 0 77300 -344.80113 -344.80113 -0.14093299 -0.25408738 -0.17659175 0.0078801481 -344.80113 0 77400 -344.80113 -344.80113 0.17486811 0.1551837 0.22481196 0.14460868 -344.80113 0 77500 -344.80113 -344.80113 0.0019997582 -9.8123033e-05 -0.0005702183 0.0066676159 -344.80113 0 77586 -344.80113 -344.80113 4.8468118e-07 1.886909e-05 -1.8434096e-05 1.0190492e-06 -344.80113 0 Loop time of 10.5656 on 1 procs for 505 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -344.801124611 -344.80113361 -344.80113361 Force two-norm initial, final = 0.0686447 4.11879e-08 Force max component initial, final = 0.0441318 2.31446e-08 Final line search alpha, max atom move = 1 2.31446e-08 Iterations, force evaluations = 505 1010 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.8407 | 9.8407 | 9.8407 | 0.0 | 93.14 Neigh | 0.050278 | 0.050278 | 0.050278 | 0.0 | 0.48 Comm | 0.18676 | 0.18676 | 0.18676 | 0.0 | 1.77 Output | 0.00020242 | 0.00020242 | 0.00020242 | 0.0 | 0.00 Modify | 0.0010781 | 0.0010781 | 0.0010781 | 0.0 | 0.01 Other | | 0.4866 | | | 4.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5898 ave 5898 max 5898 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35822 ave 35822 max 35822 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35822 Ave neighs/atom = 308.81 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 : 77586 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 77586 -344.79616 -344.79616 4.093826 -33.862791 16.856426 29.287843 -344.79616 0 77600 -344.79616 -344.79616 0.39745517 -1.4783206 2.2525982 0.41808785 -344.79616 0 77700 -344.79616 -344.79616 0.22744383 0.7425645 0.92615546 -0.98638846 -344.79616 0 77800 -344.79616 -344.79616 -0.072749327 -0.15288546 0.062041081 -0.12740361 -344.79616 0 77900 -344.79616 -344.79616 -0.033736524 -0.073065599 -0.027194661 -0.00094931211 -344.79616 0 77953 -344.79616 -344.79616 -0.0043169888 -0.0050385556 -0.0051649887 -0.0027474221 -344.79616 0 Loop time of 7.71474 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 = -344.796155395 -344.796162137 -344.796162137 Force two-norm initial, final = 0.0598402 9.94421e-06 Force max component initial, final = 0.0415348 6.33515e-06 Final line search alpha, max atom move = 1 6.33515e-06 Iterations, force evaluations = 367 734 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.0868 | 7.0868 | 7.0868 | 0.0 | 91.86 Neigh | 0.052559 | 0.052559 | 0.052559 | 0.0 | 0.68 Comm | 0.23587 | 0.23587 | 0.23587 | 0.0 | 3.06 Output | 0.00015187 | 0.00015187 | 0.00015187 | 0.0 | 0.00 Modify | 0.00075102 | 0.00075102 | 0.00075102 | 0.0 | 0.01 Other | | 0.3386 | | | 4.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5906 ave 5906 max 5906 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35822 ave 35822 max 35822 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35822 Ave neighs/atom = 308.81 Neighbor list builds = 10 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 77953 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 77953 -344.79165 -344.79165 16.127409 -20.11702 21.091703 47.407544 -344.79165 0 78000 -344.79166 -344.79166 2.3917198 2.2914787 4.2720176 0.61166302 -344.79166 0 78100 -344.79166 -344.79166 2.0505853 0.5690731 1.2299238 4.3527592 -344.79166 0 78200 -344.79166 -344.79166 0.28207891 0.29887914 0.36291447 0.18444312 -344.79166 0 78300 -344.79166 -344.79166 0.076919503 -0.038193766 0.03153793 0.23741434 -344.79166 0 78400 -344.79166 -344.79166 -0.0038211455 -0.0032023714 -0.0030959032 -0.0051651618 -344.79166 0 78500 -344.79166 -344.79166 -5.8091081e-06 3.5123812e-05 4.0739165e-05 -9.3290301e-05 -344.79166 0 78600 -344.79166 -344.79166 -3.6797169e-07 -4.2777836e-07 -2.2493926e-07 -4.5119747e-07 -344.79166 0 78700 -344.79166 -344.79166 -4.5360065e-08 1.1160308e-07 -4.3996924e-08 -2.0368635e-07 -344.79166 0 78768 -344.79166 -344.79166 -9.8064727e-09 -4.1847349e-11 -4.8322956e-08 1.8945385e-08 -344.79166 0 Loop time of 16.8849 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 = -344.791650191 -344.791660589 -344.791660589 Force two-norm initial, final = 0.0692802 6.47789e-11 Force max component initial, final = 0.0581486 5.92719e-11 Final line search alpha, max atom move = 1 5.92719e-11 Iterations, force evaluations = 815 1630 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.737 | 15.737 | 15.737 | 0.0 | 93.20 Neigh | 0.066873 | 0.066873 | 0.066873 | 0.0 | 0.40 Comm | 0.25043 | 0.25043 | 0.25043 | 0.0 | 1.48 Output | 0.00029993 | 0.00029993 | 0.00029993 | 0.0 | 0.00 Modify | 0.0016472 | 0.0016472 | 0.0016472 | 0.0 | 0.01 Other | | 0.829 | | | 4.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5906 ave 5906 max 5906 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35798 ave 35798 max 35798 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35798 Ave neighs/atom = 308.603 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 : 78768 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 78768 -344.78761 -344.78761 6.7795554 -24.936006 18.244216 27.030456 -344.78761 0 78800 -344.78761 -344.78761 -0.066818113 0.29112992 -1.6674721 1.1758878 -344.78761 0 78900 -344.78761 -344.78761 -0.024973686 -0.063820165 0.30720069 -0.31830158 -344.78761 0 79000 -344.78761 -344.78761 -0.037306805 0.16361916 -0.17873684 -0.096802729 -344.78761 0 79100 -344.78761 -344.78761 0.031301407 0.00097633955 0.054922244 0.038005639 -344.78761 0 79141 -344.78761 -344.78761 -0.026767068 -0.038882497 -0.053054442 0.011635736 -344.78761 0 Loop time of 7.74776 on 1 procs for 373 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -344.78760918 -344.787614367 -344.787614367 Force two-norm initial, final = 0.0513375 8.28242e-05 Force max component initial, final = 0.0331552 6.50758e-05 Final line search alpha, max atom move = 1 6.50758e-05 Iterations, force evaluations = 373 746 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.3284 | 7.3284 | 7.3284 | 0.0 | 94.59 Neigh | 0.0023091 | 0.0023091 | 0.0023091 | 0.0 | 0.03 Comm | 0.080556 | 0.080556 | 0.080556 | 0.0 | 1.04 Output | 0.00013924 | 0.00013924 | 0.00013924 | 0.0 | 0.00 Modify | 0.00076842 | 0.00076842 | 0.00076842 | 0.0 | 0.01 Other | | 0.3355 | | | 4.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5906 ave 5906 max 5906 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35806 ave 35806 max 35806 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35806 Ave neighs/atom = 308.672 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 : 79141 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 79141 -344.78402 -344.78402 5.9947079 -22.094679 16.06091 24.017893 -344.78402 0 79200 -344.78402 -344.78402 -0.26708849 -0.36489553 0.66823732 -1.1046073 -344.78402 0 79300 -344.78402 -344.78402 -0.035157651 -0.029430352 -0.067493085 -0.0085495169 -344.78402 0 79400 -344.78402 -344.78402 0.017745585 0.054736583 0.024959155 -0.026458982 -344.78402 0 79500 -344.78402 -344.78402 2.6671226e-05 -0.0060494054 0.0061750486 -4.5629533e-05 -344.78402 0 79516 -344.78402 -344.78402 6.8226904e-05 -0.00092240436 0.0010216917 0.00010539342 -344.78402 0 Loop time of 7.8234 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 = -344.784017486 -344.784021614 -344.784021614 Force two-norm initial, final = 0.0454994 2.57103e-06 Force max component initial, final = 0.0294603 1.2532e-06 Final line search alpha, max atom move = 1 1.2532e-06 Iterations, force evaluations = 375 750 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.3162 | 7.3162 | 7.3162 | 0.0 | 93.52 Neigh | 0.04137 | 0.04137 | 0.04137 | 0.0 | 0.53 Comm | 0.15805 | 0.15805 | 0.15805 | 0.0 | 2.02 Output | 0.00015807 | 0.00015807 | 0.00015807 | 0.0 | 0.00 Modify | 0.021199 | 0.021199 | 0.021199 | 0.0 | 0.27 Other | | 0.2864 | | | 3.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5898 ave 5898 max 5898 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35806 ave 35806 max 35806 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35806 Ave neighs/atom = 308.672 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 : 79516 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 79516 -344.78089 -344.78089 5.2489109 -19.157127 13.978677 20.925182 -344.78089 0 79600 -344.78089 -344.78089 -0.10299799 0.12079483 -0.14443331 -0.28535547 -344.78089 0 79700 -344.78089 -344.78089 -0.15633693 -0.44165662 -0.26580521 0.23845105 -344.78089 0 79800 -344.78089 -344.78089 -0.059398111 -0.0017714323 0.06789698 -0.24431988 -344.78089 0 79900 -344.78089 -344.78089 -0.0034652627 -0.035901605 0.11316084 -0.087655022 -344.78089 0 80000 -344.78089 -344.78089 0.0031737335 -0.00220948 0.0017592467 0.0099714339 -344.78089 0 80100 -344.78089 -344.78089 -0.0032180504 -0.0076709582 0.012387685 -0.014370878 -344.78089 0 80200 -344.78089 -344.78089 0.00025779383 -0.0079921657 0.0011165467 0.0076490006 -344.78089 0 80300 -344.78089 -344.78089 6.2620372e-07 -5.8059847e-05 2.6523937e-05 3.3414521e-05 -344.78089 0 80398 -344.78089 -344.78089 -4.6739013e-09 5.0374058e-09 8.2754668e-10 -1.9886656e-08 -344.78089 0 Loop time of 18.2246 on 1 procs for 882 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -344.780887394 -344.780890578 -344.780890578 Force two-norm initial, final = 0.0395788 3.56886e-11 Force max component initial, final = 0.0256669 2.4393e-11 Final line search alpha, max atom move = 1 2.4393e-11 Iterations, force evaluations = 882 1764 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.77 | 16.77 | 16.77 | 0.0 | 92.02 Neigh | 0.0023201 | 0.0023201 | 0.0023201 | 0.0 | 0.01 Comm | 0.40173 | 0.40173 | 0.40173 | 0.0 | 2.20 Output | 0.00029588 | 0.00029588 | 0.00029588 | 0.0 | 0.00 Modify | 0.022196 | 0.022196 | 0.022196 | 0.0 | 0.12 Other | | 1.029 | | | 5.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5898 ave 5898 max 5898 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35814 ave 35814 max 35814 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35814 Ave neighs/atom = 308.741 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 80398 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 80398 -344.77823 -344.77823 4.4636567 -16.240008 11.836245 17.794733 -344.77823 0 80400 -344.77823 -344.77823 1.6843359 4.7507192 1.4358985 -1.13361 -344.77823 0 80500 -344.77823 -344.77823 0.12001628 0.090620386 0.068361679 0.20106676 -344.77823 0 80600 -344.77823 -344.77823 0.025362731 -0.11528807 0.062313656 0.1290626 -344.77823 0 80700 -344.77823 -344.77823 0.035476187 0.10664177 0.0037833389 -0.0039965432 -344.77823 0 80800 -344.77823 -344.77823 -0.0045781088 0.0084950462 -0.01278381 -0.0094455628 -344.77823 0 80900 -344.77823 -344.77823 5.8111246e-06 6.4944415e-06 5.6180518e-06 5.3208804e-06 -344.77823 0 81000 -344.77823 -344.77823 -8.1087418e-08 -1.058661e-07 -8.1575829e-08 -5.5820322e-08 -344.77823 0 81007 -344.77823 -344.77823 1.6638243e-08 -3.1453165e-08 9.2694861e-08 -1.1326965e-08 -344.77823 0 Loop time of 12.663 on 1 procs for 609 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -344.778226022 -344.778228378 -344.778228378 Force two-norm initial, final = 0.0336103 1.35783e-10 Force max component initial, final = 0.0218272 1.137e-10 Final line search alpha, max atom move = 1 1.137e-10 Iterations, force evaluations = 609 1218 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.774 | 11.774 | 11.774 | 0.0 | 92.98 Neigh | 0.022725 | 0.022725 | 0.022725 | 0.0 | 0.18 Comm | 0.22926 | 0.22926 | 0.22926 | 0.0 | 1.81 Output | 0.00033712 | 0.00033712 | 0.00033712 | 0.0 | 0.00 Modify | 0.0012395 | 0.0012395 | 0.0012395 | 0.0 | 0.01 Other | | 0.6359 | | | 5.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5906 ave 5906 max 5906 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35806 ave 35806 max 35806 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35806 Ave neighs/atom = 308.672 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 : 81007 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 81007 -344.77604 -344.77604 3.6679196 -13.310012 9.6907087 14.623062 -344.77604 0 81100 -344.77604 -344.77604 -0.12568217 0.0036997012 0.0071678894 -0.3879141 -344.77604 0 81200 -344.77604 -344.77604 0.030325486 -0.033285926 -0.08900111 0.21326349 -344.77604 0 81300 -344.77604 -344.77604 0.041231386 0.021568228 0.013265512 0.088860416 -344.77604 0 81400 -344.77604 -344.77604 0.00059990241 0.02261135 -0.00048962549 -0.020322017 -344.77604 0 81500 -344.77604 -344.77604 2.3423487e-06 -1.0473178e-06 1.8435093e-05 -1.0360729e-05 -344.77604 0 81600 -344.77604 -344.77604 5.1184888e-08 -2.7321125e-07 4.0852597e-07 1.8239943e-08 -344.77604 0 81700 -344.77604 -344.77604 3.1728441e-08 3.6558943e-08 5.3268098e-08 5.3582809e-09 -344.77604 0 81744 -344.77604 -344.77604 2.0073217e-08 2.1749553e-08 -2.7140833e-09 4.118418e-08 -344.77604 0 Loop time of 15.2397 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 = -344.776039358 -344.776041014 -344.776041014 Force two-norm initial, final = 0.0275996 5.76004e-11 Force max component initial, final = 0.0179369 5.05171e-11 Final line search alpha, max atom move = 1 5.05171e-11 Iterations, force evaluations = 737 1474 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.009 | 14.009 | 14.009 | 0.0 | 91.92 Neigh | 0.0023699 | 0.0023699 | 0.0023699 | 0.0 | 0.02 Comm | 0.33477 | 0.33477 | 0.33477 | 0.0 | 2.20 Output | 0.00027108 | 0.00027108 | 0.00027108 | 0.0 | 0.00 Modify | 0.021897 | 0.021897 | 0.021897 | 0.0 | 0.14 Other | | 0.8718 | | | 5.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5906 ave 5906 max 5906 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35774 ave 35774 max 35774 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35774 Ave neighs/atom = 308.397 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 : 81744 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 81744 -344.77433 -344.77433 2.8636079 -10.36893 7.5419546 11.417799 -344.77433 0 81800 -344.77433 -344.77433 0.094064569 -0.85654476 0.2138813 0.92485717 -344.77433 0 81900 -344.77433 -344.77433 0.079070206 0.011329984 0.084689082 0.14119155 -344.77433 0 81905 -344.77433 -344.77433 -0.010326041 0.009409827 -0.013596206 -0.026791743 -344.77433 0 Loop time of 3.34168 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 = -344.77433229 -344.774333379 -344.774333379 Force two-norm initial, final = 0.0215577 6.46727e-05 Force max component initial, final = 0.0140053 3.28633e-05 Final line search alpha, max atom move = 1 3.28633e-05 Iterations, force evaluations = 161 322 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.0293 | 3.0293 | 3.0293 | 0.0 | 90.65 Neigh | 0.002435 | 0.002435 | 0.002435 | 0.0 | 0.07 Comm | 0.026418 | 0.026418 | 0.026418 | 0.0 | 0.79 Output | 7.2956e-05 | 7.2956e-05 | 7.2956e-05 | 0.0 | 0.00 Modify | 0.00032926 | 0.00032926 | 0.00032926 | 0.0 | 0.01 Other | | 0.2832 | | | 8.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5906 ave 5906 max 5906 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35767 ave 35767 max 35767 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35767 Ave neighs/atom = 308.336 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 : 81905 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 81905 -344.77311 -344.77311 2.042351 -7.409993 5.3772405 8.1598054 -344.77311 0 82000 -344.77311 -344.77311 0.094762463 -0.050759998 0.44100068 -0.10595329 -344.77311 0 82100 -344.77311 -344.77311 -0.016643028 -0.074903661 0.045014722 -0.020040145 -344.77311 0 82200 -344.77311 -344.77311 0.0095141467 0.067795083 -0.057473669 0.018221026 -344.77311 0 82276 -344.77311 -344.77311 -0.0069886186 -0.0078515949 -0.0074631175 -0.0056511435 -344.77311 0 Loop time of 7.65402 on 1 procs for 371 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -344.773108618 -344.773109271 -344.773109271 Force two-norm initial, final = 0.0154675 1.9989e-05 Force max component initial, final = 0.010009 9.63103e-06 Final line search alpha, max atom move = 1 9.63103e-06 Iterations, force evaluations = 371 742 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.2322 | 7.2322 | 7.2322 | 0.0 | 94.49 Neigh | 0.022643 | 0.022643 | 0.022643 | 0.0 | 0.30 Comm | 0.08409 | 0.08409 | 0.08409 | 0.0 | 1.10 Output | 0.00010705 | 0.00010705 | 0.00010705 | 0.0 | 0.00 Modify | 0.00075674 | 0.00075674 | 0.00075674 | 0.0 | 0.01 Other | | 0.3142 | | | 4.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5898 ave 5898 max 5898 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35767 ave 35767 max 35767 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35767 Ave neighs/atom = 308.336 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 : 82276 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 82276 -344.77237 -344.77237 1.2301172 -4.4720258 3.2308276 4.9315499 -344.77237 0 82300 -344.77237 -344.77237 -0.095459672 0.10932972 -0.52962175 0.13391301 -344.77237 0 82400 -344.77237 -344.77237 -0.13815103 -0.14801151 -0.069506711 -0.19693488 -344.77237 0 82498 -344.77237 -344.77237 -0.0011348098 -0.00227078 0.000358274 -0.0014919233 -344.77237 0 Loop time of 4.57904 on 1 procs for 222 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -344.772371032 -344.772371401 -344.772371401 Force two-norm initial, final = 0.009475 6.08519e-06 Force max component initial, final = 0.00604918 2.78541e-06 Final line search alpha, max atom move = 1 2.78541e-06 Iterations, force evaluations = 222 444 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.1977 | 4.1977 | 4.1977 | 0.0 | 91.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.094968 | 0.094968 | 0.094968 | 0.0 | 2.07 Output | 6.9857e-05 | 6.9857e-05 | 6.9857e-05 | 0.0 | 0.00 Modify | 0.00043011 | 0.00043011 | 0.00043011 | 0.0 | 0.01 Other | | 0.2859 | | | 6.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5898 ave 5898 max 5898 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35775 ave 35775 max 35775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35775 Ave neighs/atom = 308.405 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 82498 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 82498 -344.77212 -344.77212 0.41768074 -1.5080369 1.0854392 1.67564 -344.77212 0 82500 -344.77212 -344.77212 1.7389651 4.1352533 0.47996239 0.60167974 -344.77212 0 82600 -344.77212 -344.77212 -0.0019058832 -0.087343395 0.015111877 0.066513869 -344.77212 0 82700 -344.77212 -344.77212 -0.071724664 -0.16252382 -0.035017973 -0.017632195 -344.77212 0 82759 -344.77212 -344.77212 0.012286506 0.039677926 -0.013825714 0.011007305 -344.77212 0 Loop time of 5.43143 on 1 procs for 261 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -344.772121173 -344.772121396 -344.772121396 Force two-norm initial, final = 0.00373921 5.5026e-05 Force max component initial, final = 0.00205539 4.86702e-05 Final line search alpha, max atom move = 1 4.86702e-05 Iterations, force evaluations = 261 522 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.17 | 5.17 | 5.17 | 0.0 | 95.19 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.05309 | 0.05309 | 0.05309 | 0.0 | 0.98 Output | 0.00011992 | 0.00011992 | 0.00011992 | 0.0 | 0.00 Modify | 0.00053954 | 0.00053954 | 0.00053954 | 0.0 | 0.01 Other | | 0.2077 | | | 3.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5898 ave 5898 max 5898 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35791 ave 35791 max 35791 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35791 Ave neighs/atom = 308.543 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 82759 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 82759 -344.77236 -344.77236 -0.38796484 1.4928865 -1.081782 -1.574999 -344.77236 0 82800 -344.77236 -344.77236 -0.019959837 0.0081045149 -0.023977033 -0.044006992 -344.77236 0 82900 -344.77236 -344.77236 -0.011487808 0.10124901 0.033882361 -0.16959479 -344.77236 0 83000 -344.77236 -344.77236 -0.0013004033 -0.0020687803 0.0014371689 -0.0032695985 -344.77236 0 Loop time of 5.02719 on 1 procs for 241 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -344.772359586 -344.772359806 -344.772359806 Force two-norm initial, final = 0.00365849 5.5872e-06 Force max component initial, final = 0.00193194 4.01059e-06 Final line search alpha, max atom move = 1 4.01059e-06 Iterations, force evaluations = 241 482 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.6805 | 4.6805 | 4.6805 | 0.0 | 93.10 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.076242 | 0.076242 | 0.076242 | 0.0 | 1.52 Output | 7.2002e-05 | 7.2002e-05 | 7.2002e-05 | 0.0 | 0.00 Modify | 0.00051069 | 0.00051069 | 0.00051069 | 0.0 | 0.01 Other | | 0.2699 | | | 5.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5906 ave 5906 max 5906 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35775 ave 35775 max 35775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35775 Ave neighs/atom = 308.405 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 83000 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 83000 -344.77309 -344.77309 -1.2194506 4.4080546 -3.2185363 -4.8478703 -344.77309 0 83100 -344.77309 -344.77309 -0.026555378 -0.3729015 0.0030965052 0.29013886 -344.77309 0 83200 -344.77309 -344.77309 0.00071313975 -0.11118163 0.060197244 0.053123806 -344.77309 0 83300 -344.77309 -344.77309 -0.0056644401 -0.0052794988 0.0010104961 -0.012724318 -344.77309 0 83400 -344.77309 -344.77309 2.3914221e-05 5.3838493e-05 -5.8994258e-05 7.6898428e-05 -344.77309 0 83410 -344.77309 -344.77309 -3.9510825e-06 -4.6692649e-05 -6.4466872e-05 9.9306274e-05 -344.77309 0 Loop time of 8.46852 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 = -344.773085739 -344.773086104 -344.773086104 Force two-norm initial, final = 0.0093521 4.29221e-07 Force max component initial, final = 0.00594654 1.21812e-07 Final line search alpha, max atom move = 1 1.21812e-07 Iterations, force evaluations = 410 820 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.8229 | 7.8229 | 7.8229 | 0.0 | 92.38 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14373 | 0.14373 | 0.14373 | 0.0 | 1.70 Output | 0.00014901 | 0.00014901 | 0.00014901 | 0.0 | 0.00 Modify | 0.00085711 | 0.00085711 | 0.00085711 | 0.0 | 0.01 Other | | 0.5009 | | | 5.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5906 ave 5906 max 5906 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35767 ave 35767 max 35767 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35767 Ave neighs/atom = 308.336 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 83410 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 83410 -344.7743 -344.7743 -2.0329586 7.3623802 -5.3702452 -8.0910108 -344.7743 0 83500 -344.7743 -344.7743 0.020307781 -0.25049189 0.089547984 0.22186725 -344.7743 0 83600 -344.7743 -344.7743 0.065354285 0.1083174 0.10201593 -0.014270473 -344.7743 0 83700 -344.7743 -344.7743 -0.0031662972 -0.0056333758 -0.0092624831 0.0053969674 -344.7743 0 83800 -344.7743 -344.7743 6.5513893e-06 1.9668303e-05 2.4407417e-05 -2.4421552e-05 -344.7743 0 83900 -344.7743 -344.7743 -1.4655855e-09 -8.0506332e-09 9.3386114e-09 -5.6847348e-09 -344.7743 0 83975 -344.7743 -344.7743 -8.9967519e-10 -9.3013261e-09 -7.8080643e-10 7.383107e-09 -344.7743 0 Loop time of 11.5928 on 1 procs for 565 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -344.774298032 -344.774298683 -344.774298683 Force two-norm initial, final = 0.0153697 1.53493e-11 Force max component initial, final = 0.00992466 1.14092e-11 Final line search alpha, max atom move = 1 1.14092e-11 Iterations, force evaluations = 565 1130 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.517 | 10.517 | 10.517 | 0.0 | 90.72 Neigh | 0.045357 | 0.045357 | 0.045357 | 0.0 | 0.39 Comm | 0.2677 | 0.2677 | 0.2677 | 0.0 | 2.31 Output | 0.00022626 | 0.00022626 | 0.00022626 | 0.0 | 0.00 Modify | 0.017474 | 0.017474 | 0.017474 | 0.0 | 0.15 Other | | 0.7454 | | | 6.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5898 ave 5898 max 5898 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35767 ave 35767 max 35767 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35767 Ave neighs/atom = 308.336 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 83975 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 83975 -344.77601 -344.77601 -7.165149 7.5383927 -8.9573746 -20.076465 -344.77601 0 84000 -344.77601 -344.77601 -2.3959141 -1.8044484 -4.7533028 -0.62999118 -344.77601 0 84100 -344.77601 -344.77601 -0.15835145 -0.13660531 0.68512202 -1.0235711 -344.77601 0 84200 -344.77601 -344.77601 -0.12960954 -0.036519869 -0.27095935 -0.081349411 -344.77601 0 84300 -344.77601 -344.77601 0.01341419 -0.021491741 0.055196193 0.0065381184 -344.77601 0 84400 -344.77601 -344.77601 0.0026119759 -0.0014400784 -0.00012588627 0.0094018924 -344.77601 0 84440 -344.77601 -344.77601 4.5393266e-06 4.2751359e-06 3.8733121e-06 5.4695318e-06 -344.77601 0 Loop time of 9.65725 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 = -344.776006563 -344.776008692 -344.776008692 Force two-norm initial, final = 0.0290255 3.64866e-08 Force max component initial, final = 0.0246263 6.70908e-09 Final line search alpha, max atom move = 1 6.70908e-09 Iterations, force evaluations = 465 930 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.9641 | 8.9641 | 8.9641 | 0.0 | 92.82 Neigh | 0.037324 | 0.037324 | 0.037324 | 0.0 | 0.39 Comm | 0.12682 | 0.12682 | 0.12682 | 0.0 | 1.31 Output | 0.0002141 | 0.0002141 | 0.0002141 | 0.0 | 0.00 Modify | 0.021337 | 0.021337 | 0.021337 | 0.0 | 0.22 Other | | 0.5074 | | | 5.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5898 ave 5898 max 5898 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35767 ave 35767 max 35767 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35767 Ave neighs/atom = 308.336 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 84440 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 84440 -344.7782 -344.7782 -3.6884614 13.238991 -9.682014 -14.622362 -344.7782 0 84500 -344.7782 -344.7782 -0.3684097 -0.38047715 -0.085451961 -0.63929998 -344.7782 0 84600 -344.7782 -344.7782 0.0011670472 0.0039823919 0.0083988835 -0.0088801338 -344.7782 0 84700 -344.7782 -344.7782 -0.00023584643 -0.00025935357 0.00026265003 -0.00071083577 -344.7782 0 84800 -344.7782 -344.7782 -5.2007734e-05 -5.1900023e-05 -5.148166e-05 -5.2641517e-05 -344.7782 0 84873 -344.7782 -344.7782 1.0586778e-08 9.4568385e-09 1.0263282e-08 1.2040214e-08 -344.7782 0 Loop time of 9.04933 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 = energy tolerance Energy initial, next-to-last, final = -344.778198031 -344.778199682 -344.778199682 Force two-norm initial, final = 0.0275387 4.02386e-11 Force max component initial, final = 0.017936 1.47688e-11 Final line search alpha, max atom move = 1 1.47688e-11 Iterations, force evaluations = 433 866 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.3832 | 8.3832 | 8.3832 | 0.0 | 92.64 Neigh | 0.002327 | 0.002327 | 0.002327 | 0.0 | 0.03 Comm | 0.12095 | 0.12095 | 0.12095 | 0.0 | 1.34 Output | 0.00019288 | 0.00019288 | 0.00019288 | 0.0 | 0.00 Modify | 0.0008862 | 0.0008862 | 0.0008862 | 0.0 | 0.01 Other | | 0.5417 | | | 5.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5898 ave 5898 max 5898 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35783 ave 35783 max 35783 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35783 Ave neighs/atom = 308.474 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 : 84873 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 84873 -344.78086 -344.78086 -4.4828113 16.162749 -11.822556 -17.788627 -344.78086 0 84900 -344.78087 -344.78087 0.35154055 1.398238 -0.091940131 -0.25167617 -344.78087 0 85000 -344.78087 -344.78087 0.068327163 0.25939797 0.1014034 -0.15581988 -344.78087 0 85100 -344.78087 -344.78087 -0.47606632 -0.56025651 -0.39315981 -0.47478265 -344.78087 0 85200 -344.78087 -344.78087 -0.072509736 -0.092350755 -0.067695917 -0.057482534 -344.78087 0 85300 -344.78087 -344.78087 -0.039291606 -0.025203933 -0.052845994 -0.039824892 -344.78087 0 85373 -344.78087 -344.78087 0.0044135293 0.0059298468 0.0034369204 0.0038738206 -344.78087 0 Loop time of 10.3073 on 1 procs for 500 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -344.780863518 -344.780865867 -344.780865867 Force two-norm initial, final = 0.0335373 9.69447e-06 Force max component initial, final = 0.0218197 7.27351e-06 Final line search alpha, max atom move = 1 7.27351e-06 Iterations, force evaluations = 500 1000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.4501 | 9.4501 | 9.4501 | 0.0 | 91.68 Neigh | 0.018592 | 0.018592 | 0.018592 | 0.0 | 0.18 Comm | 0.12854 | 0.12854 | 0.12854 | 0.0 | 1.25 Output | 0.00018001 | 0.00018001 | 0.00018001 | 0.0 | 0.00 Modify | 0.0010448 | 0.0010448 | 0.0010448 | 0.0 | 0.01 Other | | 0.7088 | | | 6.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5906 ave 5906 max 5906 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35783 ave 35783 max 35783 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35783 Ave neighs/atom = 308.474 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 : 85373 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 85373 -344.784 -344.784 -5.2618608 19.077314 -13.954458 -20.908439 -344.784 0 85400 -344.784 -344.784 0.34777675 -0.49433506 -0.12020771 1.657873 -344.784 0 85500 -344.784 -344.784 -0.069477725 -0.064720246 -0.084112459 -0.059600471 -344.784 0 85600 -344.784 -344.784 -0.0020328194 -0.0028707722 -0.0011029009 -0.0021247849 -344.784 0 85700 -344.784 -344.784 -0.00021211655 -0.00027203487 -0.0002814563 -8.2858482e-05 -344.784 0 85800 -344.784 -344.784 -8.0336949e-10 -1.0801008e-09 9.2972448e-10 -2.2597322e-09 -344.784 0 85827 -344.784 -344.784 4.0588925e-11 -6.016362e-10 3.6199247e-09 -2.8965217e-09 -344.784 0 Loop time of 9.37682 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 = -344.7839981 -344.784001273 -344.784001273 Force two-norm initial, final = 0.039489 1.74868e-11 Force max component initial, final = 0.0256464 4.44023e-12 Final line search alpha, max atom move = 1 4.44023e-12 Iterations, force evaluations = 454 908 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.6212 | 8.6212 | 8.6212 | 0.0 | 91.94 Neigh | 0.0023291 | 0.0023291 | 0.0023291 | 0.0 | 0.02 Comm | 0.18684 | 0.18684 | 0.18684 | 0.0 | 1.99 Output | 0.0001812 | 0.0001812 | 0.0001812 | 0.0 | 0.00 Modify | 0.017229 | 0.017229 | 0.017229 | 0.0 | 0.18 Other | | 0.549 | | | 5.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5906 ave 5906 max 5906 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35783 ave 35783 max 35783 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35783 Ave neighs/atom = 308.474 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 : 85827 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 85827 -344.78759 -344.78759 -6.0368794 21.962166 -16.087114 -23.985691 -344.78759 0 85900 -344.7876 -344.7876 2.2585825 3.5227528 2.0809655 1.1720292 -344.7876 0 86000 -344.7876 -344.7876 0.042976959 0.04505947 0.042750615 0.041120794 -344.7876 0 86100 -344.7876 -344.7876 -0.0025322824 0.01371672 0.0023040989 -0.023617665 -344.7876 0 86200 -344.7876 -344.7876 0.00013524647 0.00014047384 0.00012889209 0.0001363735 -344.7876 0 86300 -344.7876 -344.7876 1.6234595e-08 3.6895367e-08 2.8471114e-08 -1.6662695e-08 -344.7876 0 86371 -344.7876 -344.7876 1.7491861e-08 -4.9413531e-09 7.2684364e-09 5.0148499e-08 -344.7876 0 Loop time of 11.2181 on 1 procs for 544 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -344.78759469 -344.787598807 -344.787598807 Force two-norm initial, final = 0.0453848 6.40516e-11 Force max component initial, final = 0.0294208 6.15124e-11 Final line search alpha, max atom move = 1 6.15124e-11 Iterations, force evaluations = 544 1088 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.422 | 10.422 | 10.422 | 0.0 | 92.91 Neigh | 0.043649 | 0.043649 | 0.043649 | 0.0 | 0.39 Comm | 0.11162 | 0.11162 | 0.11162 | 0.0 | 0.99 Output | 0.00018501 | 0.00018501 | 0.00018501 | 0.0 | 0.00 Modify | 0.017432 | 0.017432 | 0.017432 | 0.0 | 0.16 Other | | 0.623 | | | 5.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5898 ave 5898 max 5898 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35783 ave 35783 max 35783 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35783 Ave neighs/atom = 308.474 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 : 86371 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 86371 -344.79165 -344.79165 -6.7926396 24.832338 -18.20927 -27.000987 -344.79165 0 86400 -344.79165 -344.79165 0.71512943 0.64864866 0.84292886 0.65381078 -344.79165 0 86500 -344.79165 -344.79165 0.10410356 0.039488947 0.14571069 0.12711105 -344.79165 0 86600 -344.79165 -344.79165 -0.088083503 0.004607475 -0.18779377 -0.081064216 -344.79165 0 86700 -344.79165 -344.79165 -0.0082694138 0.065406275 -0.0025683783 -0.087646138 -344.79165 0 86760 -344.79165 -344.79165 0.0002997416 0.00043865967 -0.0008745706 0.0013351357 -344.79165 0 Loop time of 8.15106 on 1 procs for 389 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -344.79164507 -344.791650242 -344.791650242 Force two-norm initial, final = 0.0512129 4.32409e-06 Force max component initial, final = 0.0331192 1.63768e-06 Final line search alpha, max atom move = 1 1.63768e-06 Iterations, force evaluations = 389 778 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.6695 | 7.6695 | 7.6695 | 0.0 | 94.09 Neigh | 0.0070751 | 0.0070751 | 0.0070751 | 0.0 | 0.09 Comm | 0.13873 | 0.13873 | 0.13873 | 0.0 | 1.70 Output | 0.00015116 | 0.00015116 | 0.00015116 | 0.0 | 0.00 Modify | 0.021209 | 0.021209 | 0.021209 | 0.0 | 0.26 Other | | 0.3144 | | | 3.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5898 ave 5898 max 5898 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35775 ave 35775 max 35775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35775 Ave neighs/atom = 308.405 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 86760 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 86760 -344.79615 -344.79615 -16.119752 19.997117 -21.03845 -47.317924 -344.79615 0 86800 -344.79616 -344.79616 -0.14029881 -0.97931647 2.7326828 -2.1742628 -344.79616 0 86900 -344.79616 -344.79616 -0.23155983 -0.042287316 0.082370315 -0.73476248 -344.79616 0 87000 -344.79616 -344.79616 -0.0046873236 -0.005623057 -0.038242546 0.029803633 -344.79616 0 87100 -344.79616 -344.79616 0.040030511 0.037369616 0.079328416 0.0033935011 -344.79616 0 87200 -344.79616 -344.79616 0.00011310058 -0.00013097116 3.8733175e-05 0.00043153971 -344.79616 0 87300 -344.79616 -344.79616 4.3306356e-06 2.7400469e-05 5.366667e-06 -1.9775229e-05 -344.79616 0 87400 -344.79616 -344.79616 -9.8084848e-07 -3.0281203e-06 -2.989892e-06 3.0754668e-06 -344.79616 0 87500 -344.79616 -344.79616 -1.1146922e-08 -7.5863366e-09 -1.9084666e-08 -6.7697633e-09 -344.79616 0 87592 -344.79616 -344.79616 -4.5088798e-10 -7.7125069e-10 -5.4796197e-10 -3.3451286e-11 -344.79616 0 Loop time of 17.4197 on 1 procs for 832 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -344.796146243 -344.796156613 -344.796156613 Force two-norm initial, final = 0.0691032 2.22553e-12 Force max component initial, final = 0.0580394 9.45975e-13 Final line search alpha, max atom move = 1 9.45975e-13 Iterations, force evaluations = 832 1664 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.024 | 16.024 | 16.024 | 0.0 | 91.99 Neigh | 0.045439 | 0.045439 | 0.045439 | 0.0 | 0.26 Comm | 0.21978 | 0.21978 | 0.21978 | 0.0 | 1.26 Output | 0.00031734 | 0.00031734 | 0.00031734 | 0.0 | 0.00 Modify | 0.022108 | 0.022108 | 0.022108 | 0.0 | 0.13 Other | | 1.108 | | | 6.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5898 ave 5898 max 5898 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35791 ave 35791 max 35791 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35791 Ave neighs/atom = 308.543 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 : 87592 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 87592 -344.80113 -344.80113 -4.103039 33.740186 -16.807056 -29.242247 -344.80113 0 87600 -344.80113 -344.80113 -1.4134893 -6.0605702 -2.2642101 4.0843124 -344.80113 0 87700 -344.80113 -344.80113 -1.4446499 -1.7500933 -1.5919036 -0.99195263 -344.80113 0 87800 -344.80113 -344.80113 0.085171505 0.13152228 -0.0087518187 0.13274405 -344.80113 0 87900 -344.80113 -344.80113 0.13386281 0.20804876 0.17105167 0.022488019 -344.80113 0 88000 -344.80113 -344.80113 0.00060792395 0.00083096412 0.00042236455 0.00057044319 -344.80113 0 88033 -344.80113 -344.80113 -0.00059158999 -0.00060224777 -0.00067431284 -0.00049820936 -344.80113 0 Loop time of 9.22361 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 = -344.801126787 -344.801133508 -344.801133508 Force two-norm initial, final = 0.059673 1.36496e-06 Force max component initial, final = 0.0413845 8.27092e-07 Final line search alpha, max atom move = 1 8.27092e-07 Iterations, force evaluations = 441 882 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.5952 | 8.5952 | 8.5952 | 0.0 | 93.19 Neigh | 0.027417 | 0.027417 | 0.027417 | 0.0 | 0.30 Comm | 0.11738 | 0.11738 | 0.11738 | 0.0 | 1.27 Output | 0.00017762 | 0.00017762 | 0.00017762 | 0.0 | 0.00 Modify | 0.021294 | 0.021294 | 0.021294 | 0.0 | 0.23 Other | | 0.4621 | | | 5.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5906 ave 5906 max 5906 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35799 ave 35799 max 35799 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35799 Ave neighs/atom = 308.612 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 : 88033 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 88033 -344.80653 -344.80653 -9.098402 33.238243 -24.615089 -35.918361 -344.80653 0 88100 -344.80654 -344.80654 -0.13277838 1.4618698 0.5058143 -2.3660192 -344.80654 0 88200 -344.80654 -344.80654 -0.6660917 -1.0427651 -1.0275615 0.072051466 -344.80654 0 88300 -344.80654 -344.80654 -0.30104347 0.09963857 -0.12380771 -0.87896128 -344.80654 0 88400 -344.80654 -344.80654 -0.0080564161 -0.013341824 -0.0063278787 -0.0044995459 -344.80654 0 88500 -344.80654 -344.80654 -6.029096e-09 5.1464503e-07 -4.6039605e-07 -7.2336269e-08 -344.80654 0 88586 -344.80654 -344.80654 -9.8855903e-08 -4.4971134e-08 -1.6700991e-07 -8.4586659e-08 -344.80654 0 Loop time of 11.6264 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 = -344.806527865 -344.806536839 -344.806536839 Force two-norm initial, final = 0.0684485 2.3666e-10 Force max component initial, final = 0.0440559 2.04848e-10 Final line search alpha, max atom move = 1 2.04848e-10 Iterations, force evaluations = 553 1106 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.686 | 10.686 | 10.686 | 0.0 | 91.91 Neigh | 0.11384 | 0.11384 | 0.11384 | 0.0 | 0.98 Comm | 0.25541 | 0.25541 | 0.25541 | 0.0 | 2.20 Output | 0.00018382 | 0.00018382 | 0.00018382 | 0.0 | 0.00 Modify | 0.021514 | 0.021514 | 0.021514 | 0.0 | 0.19 Other | | 0.5494 | | | 4.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5906 ave 5906 max 5906 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35807 ave 35807 max 35807 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35807 Ave neighs/atom = 308.681 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 : 88586 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 88586 -344.81234 -344.81234 -9.7749026 35.998914 -26.698484 -38.625138 -344.81234 0 88600 -344.81235 -344.81235 -2.8858311 -13.849421 9.1800704 -3.9881429 -344.81235 0 88700 -344.81235 -344.81235 -1.4896661 -1.3577857 -2.0747041 -1.0365084 -344.81235 0 88800 -344.81235 -344.81235 -0.00050129067 -0.15775797 -0.015152158 0.17140625 -344.81235 0 88900 -344.81235 -344.81235 -0.035470698 -0.08036311 -0.10765458 0.081605598 -344.81235 0 89000 -344.81235 -344.81235 -0.0016613073 0.0017840362 -0.0031543503 -0.0036136079 -344.81235 0 89100 -344.81235 -344.81235 -0.00033330119 -0.00012292635 -0.00053445585 -0.00034252138 -344.81235 0 89200 -344.81235 -344.81235 -1.0027837e-05 -1.3113274e-05 -2.363706e-05 6.6668235e-06 -344.81235 0 89300 -344.81235 -344.81235 1.2568416e-08 3.7072713e-08 5.02635e-09 -4.3938149e-09 -344.81235 0 89312 -344.81235 -344.81235 -1.7345655e-08 -9.1848641e-09 -1.2906878e-08 -2.9945222e-08 -344.81235 0 Loop time of 15.1906 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 = -344.812339586 -344.812349963 -344.812349963 Force two-norm initial, final = 0.0739151 4.7046e-11 Force max component initial, final = 0.0473755 3.67295e-11 Final line search alpha, max atom move = 1 3.67295e-11 Iterations, force evaluations = 726 1452 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.187 | 14.187 | 14.187 | 0.0 | 93.39 Neigh | 0.064863 | 0.064863 | 0.064863 | 0.0 | 0.43 Comm | 0.38411 | 0.38411 | 0.38411 | 0.0 | 2.53 Output | 0.00032115 | 0.00032115 | 0.00032115 | 0.0 | 0.00 Modify | 0.0015025 | 0.0015025 | 0.0015025 | 0.0 | 0.01 Other | | 0.5532 | | | 3.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5906 ave 5906 max 5906 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35807 ave 35807 max 35807 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35807 Ave neighs/atom = 308.681 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 : 89312 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 89312 -344.81856 -344.81856 -14.751181 35.943579 -30.210086 -49.987036 -344.81856 0 89400 -344.81857 -344.81857 -1.1869184 -1.0655055 -1.7700364 -0.72521341 -344.81857 0 89500 -344.81857 -344.81857 0.014742484 0.036377321 0.026244868 -0.018394737 -344.81857 0 89557 -344.81857 -344.81857 0.023655499 0.035898928 0.01424327 0.020824299 -344.81857 0 Loop time of 5.1702 on 1 procs for 245 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -344.818560187 -344.818573838 -344.818573838 Force two-norm initial, final = 0.0855356 7.26754e-05 Force max component initial, final = 0.0613108 4.40296e-05 Final line search alpha, max atom move = 1 4.40296e-05 Iterations, force evaluations = 245 490 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.8754 | 4.8754 | 4.8754 | 0.0 | 94.30 Neigh | 0.073139 | 0.073139 | 0.073139 | 0.0 | 1.41 Comm | 0.052693 | 0.052693 | 0.052693 | 0.0 | 1.02 Output | 7.4863e-05 | 7.4863e-05 | 7.4863e-05 | 0.0 | 0.00 Modify | 0.00052404 | 0.00052404 | 0.00052404 | 0.0 | 0.01 Other | | 0.1684 | | | 3.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5906 ave 5906 max 5906 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35807 ave 35807 max 35807 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35807 Ave neighs/atom = 308.681 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 : 89557 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 89557 -344.82517 -344.82517 -11.072283 41.446298 -30.837503 -43.825643 -344.82517 0 89600 -344.82518 -344.82518 1.8045168 3.0302993 -0.8091804 3.1924316 -344.82518 0 89700 -344.82518 -344.82518 0.49270251 0.38634858 0.53413626 0.5576227 -344.82518 0 89800 -344.82518 -344.82518 0.14932667 0.33299703 0.067161367 0.047821608 -344.82518 0 89900 -344.82518 -344.82518 0.0551447 0.031615442 0.13042228 0.0033963813 -344.82518 0 90000 -344.82518 -344.82518 1.8928203e-05 7.6228179e-05 9.9783551e-05 -0.00011922712 -344.82518 0 90100 -344.82518 -344.82518 1.9141911e-06 2.2545002e-06 1.3144319e-06 2.1736412e-06 -344.82518 0 90194 -344.82518 -344.82518 3.9163229e-09 5.081696e-09 3.2012847e-09 3.4659881e-09 -344.82518 0 Loop time of 13.3711 on 1 procs for 637 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -344.825165282 -344.825178642 -344.825178642 Force two-norm initial, final = 0.0845934 1.00636e-11 Force max component initial, final = 0.0537528 6.23255e-12 Final line search alpha, max atom move = 1 6.23255e-12 Iterations, force evaluations = 637 1274 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.26 | 12.26 | 12.26 | 0.0 | 91.69 Neigh | 0.10494 | 0.10494 | 0.10494 | 0.0 | 0.78 Comm | 0.21658 | 0.21658 | 0.21658 | 0.0 | 1.62 Output | 0.00022793 | 0.00022793 | 0.00022793 | 0.0 | 0.00 Modify | 0.0013742 | 0.0013742 | 0.0013742 | 0.0 | 0.01 Other | | 0.7884 | | | 5.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5906 ave 5906 max 5906 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35807 ave 35807 max 35807 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35807 Ave neighs/atom = 308.681 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 : 90194 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 90194 -344.83213 -344.83213 -11.691984 44.055346 -32.895019 -46.236278 -344.83213 0 90200 -344.83214 -344.83214 -11.396531 -4.7790404 -11.970665 -17.439887 -344.83214 0 90300 -344.83215 -344.83215 0.85031083 0.52087576 0.51667038 1.5133864 -344.83215 0 90400 -344.83215 -344.83215 -0.10576204 0.10764812 -0.003832059 -0.42110217 -344.83215 0 90500 -344.83215 -344.83215 0.09178286 0.099686302 0.11213797 0.063524311 -344.83215 0 90600 -344.83215 -344.83215 -4.9714667e-05 0.00044094358 -0.0044359822 0.0038458946 -344.83215 0 90700 -344.83215 -344.83215 1.694099e-06 -0.00017269887 0.00017755804 2.2312318e-07 -344.83215 0 90800 -344.83215 -344.83215 1.8635825e-08 -2.9715569e-07 5.7900123e-07 -2.2593807e-07 -344.83215 0 90821 -344.83215 -344.83215 -2.5189386e-08 -5.0661395e-08 -4.6711871e-08 2.1805108e-08 -344.83215 0 Loop time of 13.1728 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 = -344.832132363 -344.832147246 -344.832147246 Force two-norm initial, final = 0.0896899 1.04417e-10 Force max component initial, final = 0.0567089 6.21338e-11 Final line search alpha, max atom move = 1 6.21338e-11 Iterations, force evaluations = 627 1254 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.928 | 11.928 | 11.928 | 0.0 | 90.55 Neigh | 0.1621 | 0.1621 | 0.1621 | 0.0 | 1.23 Comm | 0.32201 | 0.32201 | 0.32201 | 0.0 | 2.44 Output | 0.00028634 | 0.00028634 | 0.00028634 | 0.0 | 0.00 Modify | 0.0012982 | 0.0012982 | 0.0012982 | 0.0 | 0.01 Other | | 0.7586 | | | 5.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5914 ave 5914 max 5914 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35799 ave 35799 max 35799 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35799 Ave neighs/atom = 308.612 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 : 90821 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 90821 -344.83945 -344.83945 -12.256554 46.654848 -34.9216 -48.502909 -344.83945 0 90900 -344.83946 -344.83946 -1.4102752 -1.7865005 -4.3016983 1.8573733 -344.83946 0 91000 -344.83946 -344.83946 -0.027170408 -0.02142643 -0.028333512 -0.031751283 -344.83946 0 91100 -344.83946 -344.83946 -2.3557381e-05 3.3474e-05 9.7607609e-06 -0.0001139069 -344.83946 0 91200 -344.83946 -344.83946 2.7339398e-07 2.7103707e-06 -2.1850947e-06 2.9490599e-07 -344.83946 0 91272 -344.83946 -344.83946 -8.6175584e-09 -2.1917671e-08 -2.7743221e-08 2.3808217e-08 -344.83946 0 Loop time of 9.44502 on 1 procs for 451 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -344.83944525 -344.839461669 -344.839461669 Force two-norm initial, final = 0.0946409 7.09749e-11 Force max component initial, final = 0.0594882 3.40269e-11 Final line search alpha, max atom move = 1 3.40269e-11 Iterations, force evaluations = 451 902 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.5483 | 8.5483 | 8.5483 | 0.0 | 90.51 Neigh | 0.10033 | 0.10033 | 0.10033 | 0.0 | 1.06 Comm | 0.16781 | 0.16781 | 0.16781 | 0.0 | 1.78 Output | 0.00014305 | 0.00014305 | 0.00014305 | 0.0 | 0.00 Modify | 0.00099325 | 0.00099325 | 0.00099325 | 0.0 | 0.01 Other | | 0.6274 | | | 6.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5905 ave 5905 max 5905 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35799 ave 35799 max 35799 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35799 Ave neighs/atom = 308.612 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 : 91272 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 91272 -344.84709 -344.84709 -8.5300492 52.485782 -31.275718 -46.800212 -344.84709 0 91300 -344.84711 -344.84711 -4.1400709 -6.0279034 -2.7186012 -3.6737079 -344.84711 0 91400 -344.84711 -344.84711 -1.462639 -1.3430094 -2.5336486 -0.51125892 -344.84711 0 91500 -344.84711 -344.84711 -0.088993696 0.00080678801 -0.0049262475 -0.26286163 -344.84711 0 91600 -344.84711 -344.84711 0.09291967 0.12549441 0.11985595 0.033408657 -344.84711 0 91700 -344.84711 -344.84711 -0.0079677617 -0.020264697 0.0023387668 -0.0059773552 -344.84711 0 91800 -344.84711 -344.84711 -8.9149061e-08 -1.7037564e-06 6.7430547e-07 7.6200373e-07 -344.84711 0 91900 -344.84711 -344.84711 -1.9476378e-08 3.6849743e-08 -2.915854e-08 -6.6120335e-08 -344.84711 0 91978 -344.84711 -344.84711 4.393325e-09 4.2754797e-09 1.4356808e-09 7.4688145e-09 -344.84711 0 Loop time of 14.7146 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 = -344.847094083 -344.84711088 -344.84711088 Force two-norm initial, final = 0.0961053 1.2631e-11 Force max component initial, final = 0.0643723 9.16041e-12 Final line search alpha, max atom move = 1 9.16041e-12 Iterations, force evaluations = 706 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.485 | 13.485 | 13.485 | 0.0 | 91.64 Neigh | 0.13767 | 0.13767 | 0.13767 | 0.0 | 0.94 Comm | 0.27737 | 0.27737 | 0.27737 | 0.0 | 1.89 Output | 0.00029182 | 0.00029182 | 0.00029182 | 0.0 | 0.00 Modify | 0.0015187 | 0.0015187 | 0.0015187 | 0.0 | 0.01 Other | | 0.8126 | | | 5.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5905 ave 5905 max 5905 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35791 ave 35791 max 35791 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35791 Ave neighs/atom = 308.543 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 : 91978 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 91978 -344.85506 -344.85506 -9.0737089 62.053861 -37.571355 -51.703632 -344.85506 0 92000 -344.85508 -344.85508 0.16296747 0.39800117 0.13826092 -0.047359673 -344.85508 0 92100 -344.85508 -344.85508 0.071557756 0.99915902 0.82490862 -1.6093944 -344.85508 0 92200 -344.85508 -344.85508 0.13021221 0.11728896 0.24520738 0.028140279 -344.85508 0 92300 -344.85508 -344.85508 -0.13260101 -0.13317133 -0.10876352 -0.15586819 -344.85508 0 92400 -344.85508 -344.85508 -0.053494426 -0.044009436 -0.0083010603 -0.10817278 -344.85508 0 92500 -344.85508 -344.85508 -0.0074931983 -0.0018288893 -0.020043441 -0.00060726456 -344.85508 0 92600 -344.85508 -344.85508 -0.00032617408 -0.00015468278 0.0012182853 -0.0020421248 -344.85508 0 92700 -344.85508 -344.85508 -4.5500518e-06 0.0001319625 0.00020090844 -0.0003465211 -344.85508 0 92761 -344.85508 -344.85508 -1.3853513e-08 -1.0533018e-08 -1.7678902e-08 -1.3348618e-08 -344.85508 0 Loop time of 16.2474 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 = -344.85506345 -344.855082648 -344.855082648 Force two-norm initial, final = 0.110848 4.60974e-11 Force max component initial, final = 0.0761066 2.16828e-11 Final line search alpha, max atom move = 1 2.16828e-11 Iterations, force evaluations = 783 1566 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.942 | 14.942 | 14.942 | 0.0 | 91.96 Neigh | 0.17751 | 0.17751 | 0.17751 | 0.0 | 1.09 Comm | 0.22126 | 0.22126 | 0.22126 | 0.0 | 1.36 Output | 0.0003109 | 0.0003109 | 0.0003109 | 0.0 | 0.00 Modify | 0.0015798 | 0.0015798 | 0.0015798 | 0.0 | 0.01 Other | | 0.9052 | | | 5.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5905 ave 5905 max 5905 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35791 ave 35791 max 35791 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35791 Ave neighs/atom = 308.543 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 : 92761 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 92761 -344.86335 -344.86335 -22.472916 46.198251 -41.692152 -71.924847 -344.86335 0 92800 -344.86337 -344.86337 -4.5193756 -2.6012913 -0.35147992 -10.605355 -344.86337 0 92900 -344.86337 -344.86337 -0.26565529 -0.48047477 -0.072240184 -0.24425092 -344.86337 0 93000 -344.86337 -344.86337 0.028037711 0.021243463 0.12258271 -0.059713041 -344.86337 0 93100 -344.86337 -344.86337 -0.019750015 -0.017864397 -0.028781643 -0.012604004 -344.86337 0 93131 -344.86337 -344.86337 8.3258102e-05 0.00023200083 -0.00011006986 0.00012784333 -344.86337 0 Loop time of 7.81385 on 1 procs for 370 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -344.863346498 -344.863372716 -344.863372716 Force two-norm initial, final = 0.118414 5.19415e-06 Force max component initial, final = 0.0882121 1.24229e-06 Final line search alpha, max atom move = 1 1.24229e-06 Iterations, force evaluations = 370 740 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.0091 | 7.0091 | 7.0091 | 0.0 | 89.70 Neigh | 0.19113 | 0.19113 | 0.19113 | 0.0 | 2.45 Comm | 0.22498 | 0.22498 | 0.22498 | 0.0 | 2.88 Output | 0.00018477 | 0.00018477 | 0.00018477 | 0.0 | 0.00 Modify | 0.00077629 | 0.00077629 | 0.00077629 | 0.0 | 0.01 Other | | 0.3877 | | | 4.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5905 ave 5905 max 5905 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35799 ave 35799 max 35799 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35799 Ave neighs/atom = 308.612 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 : 93131 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 93131 -344.87192 -344.87192 -14.38053 56.291265 -42.949777 -56.483078 -344.87192 0 93200 -344.87194 -344.87194 0.77460452 -2.9171735 4.1808089 1.0601781 -344.87194 0 93300 -344.87194 -344.87194 0.021923064 -0.068509429 0.044005513 0.090273108 -344.87194 0 93394 -344.87194 -344.87194 0.022131073 0.0027961583 -0.019554261 0.083151322 -344.87194 0 Loop time of 5.52894 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 = -344.871918642 -344.871941067 -344.871941067 Force two-norm initial, final = 0.112944 0.000105962 Force max component initial, final = 0.069272 0.00010198 Final line search alpha, max atom move = 1 0.00010198 Iterations, force evaluations = 263 526 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.146 | 5.146 | 5.146 | 0.0 | 93.07 Neigh | 0.09137 | 0.09137 | 0.09137 | 0.0 | 1.65 Comm | 0.057978 | 0.057978 | 0.057978 | 0.0 | 1.05 Output | 6.7949e-05 | 6.7949e-05 | 6.7949e-05 | 0.0 | 0.00 Modify | 0.0005424 | 0.0005424 | 0.0005424 | 0.0 | 0.01 Other | | 0.233 | | | 4.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5913 ave 5913 max 5913 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35798 ave 35798 max 35798 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35798 Ave neighs/atom = 308.603 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 : 93394 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 93394 -344.88072 -344.88072 -10.448096 69.065207 -43.463409 -56.946087 -344.88072 0 93400 -344.88074 -344.88074 -17.450362 -8.7461999 -16.845675 -26.759212 -344.88074 0 93500 -344.88075 -344.88075 -0.54839021 0.55092958 0.78302887 -2.9791291 -344.88075 0 93600 -344.88075 -344.88075 -0.14799907 -0.43208558 0.38007589 -0.39198753 -344.88075 0 93700 -344.88075 -344.88075 0.0074638663 0.0026061978 -0.055210705 0.074996106 -344.88075 0 93800 -344.88075 -344.88075 0.010505242 0.0086631395 0.010988463 0.011864123 -344.88075 0 93900 -344.88075 -344.88075 0.00094539465 0.0033068532 0.0050960729 -0.0055667421 -344.88075 0 94000 -344.88075 -344.88075 -0.0012437135 -0.00048169272 -0.00046058503 -0.0027888626 -344.88075 0 94100 -344.88075 -344.88075 0.00024803028 0.00026661119 0.00026925831 0.00020822132 -344.88075 0 94200 -344.88075 -344.88075 1.6554694e-06 2.0520421e-06 2.0726611e-06 8.4170491e-07 -344.88075 0 94300 -344.88075 -344.88075 -1.8534241e-09 -7.0142254e-10 4.3923433e-09 -9.2511929e-09 -344.88075 0 94325 -344.88075 -344.88075 -1.6605912e-09 -2.2807549e-09 4.6677918e-10 -3.1677979e-09 -344.88075 0 Loop time of 19.3771 on 1 procs for 931 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -344.880721721 -344.880745256 -344.880745256 Force two-norm initial, final = 0.123772 5.39696e-12 Force max component initial, final = 0.0847018 3.88506e-12 Final line search alpha, max atom move = 1 3.88506e-12 Iterations, force evaluations = 931 1862 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.768 | 17.768 | 17.768 | 0.0 | 91.70 Neigh | 0.1419 | 0.1419 | 0.1419 | 0.0 | 0.73 Comm | 0.29967 | 0.29967 | 0.29967 | 0.0 | 1.55 Output | 0.00036669 | 0.00036669 | 0.00036669 | 0.0 | 0.00 Modify | 0.0019262 | 0.0019262 | 0.0019262 | 0.0 | 0.01 Other | | 1.165 | | | 6.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5904 ave 5904 max 5904 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35786 ave 35786 max 35786 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35786 Ave neighs/atom = 308.5 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 : 94325 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 94325 -344.88976 -344.88976 -15.162845 60.673042 -46.785588 -59.375988 -344.88976 0 94400 -344.88978 -344.88978 -1.1227283 -0.96094526 -1.7990261 -0.60821363 -344.88978 0 94500 -344.88979 -344.88979 0.0069072236 0.406592 -0.35548799 -0.030382334 -344.88979 0 94600 -344.88979 -344.88979 0.0017795783 0.10269015 -0.047033047 -0.050318366 -344.88979 0 94700 -344.88979 -344.88979 0.00015473918 -0.00066662998 -0.00048842941 0.0016192769 -344.88979 0 94800 -344.88979 -344.88979 1.3697265e-06 -2.2219285e-06 -3.2004048e-06 9.5315127e-06 -344.88979 0 94900 -344.88979 -344.88979 -1.8048185e-08 -1.4131462e-08 -7.4004447e-09 -3.2612648e-08 -344.88979 0 94922 -344.88979 -344.88979 -3.530267e-08 -9.9630332e-09 -3.3155296e-08 -6.278968e-08 -344.88979 0 Loop time of 12.455 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 = -344.889760248 -344.88978527 -344.88978527 Force two-norm initial, final = 0.120803 8.90107e-11 Force max component initial, final = 0.0744088 7.70056e-11 Final line search alpha, max atom move = 1 7.70056e-11 Iterations, force evaluations = 597 1194 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.39 | 11.39 | 11.39 | 0.0 | 91.45 Neigh | 0.069174 | 0.069174 | 0.069174 | 0.0 | 0.56 Comm | 0.25807 | 0.25807 | 0.25807 | 0.0 | 2.07 Output | 0.00022697 | 0.00022697 | 0.00022697 | 0.0 | 0.00 Modify | 0.0012038 | 0.0012038 | 0.0012038 | 0.0 | 0.01 Other | | 0.7364 | | | 5.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5904 ave 5904 max 5904 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35794 ave 35794 max 35794 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35794 Ave neighs/atom = 308.569 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 : 94922 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 94922 -344.89898 -344.89898 -15.443317 62.855593 -48.645606 -60.539937 -344.89898 0 95000 -344.89901 -344.89901 1.6383358 2.9217399 2.0848806 -0.091613279 -344.89901 0 95100 -344.89901 -344.89901 -0.82690073 -0.6235146 -0.56231313 -1.2948745 -344.89901 0 95200 -344.89901 -344.89901 -0.21807148 -0.30304528 -0.30980421 -0.041364948 -344.89901 0 95300 -344.89901 -344.89901 -0.00078671233 0.0049309184 -0.018674074 0.011383019 -344.89901 0 95400 -344.89901 -344.89901 -6.9441407e-06 2.3733776e-05 2.2917541e-05 -6.7483739e-05 -344.89901 0 95451 -344.89901 -344.89901 -6.0642276e-07 9.9160925e-06 4.2245597e-06 -1.5959921e-05 -344.89901 0 Loop time of 11.0187 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 = -344.89898031 -344.899006468 -344.899006468 Force two-norm initial, final = 0.124476 2.6265e-08 Force max component initial, final = 0.0770843 1.9573e-08 Final line search alpha, max atom move = 1 1.9573e-08 Iterations, force evaluations = 529 1058 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.1 | 10.1 | 10.1 | 0.0 | 91.67 Neigh | 0.097723 | 0.097723 | 0.097723 | 0.0 | 0.89 Comm | 0.2221 | 0.2221 | 0.2221 | 0.0 | 2.02 Output | 0.00017881 | 0.00017881 | 0.00017881 | 0.0 | 0.00 Modify | 0.0011334 | 0.0011334 | 0.0011334 | 0.0 | 0.01 Other | | 0.5971 | | | 5.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5904 ave 5904 max 5904 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35794 ave 35794 max 35794 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35794 Ave neighs/atom = 308.569 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 : 95451 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 95451 -344.90836 -344.90836 -11.423738 73.556309 -50.121111 -57.706414 -344.90836 0 95500 -344.90839 -344.90839 1.8814273 5.7078816 1.812267 -1.8758666 -344.90839 0 95600 -344.90839 -344.90839 -0.81223435 -1.0914515 -1.7481181 0.40286653 -344.90839 0 95700 -344.90839 -344.90839 0.077564789 -0.12655604 -0.072359886 0.43161029 -344.90839 0 95800 -344.90839 -344.90839 -0.0013516435 -0.0085610019 -0.007055036 0.011561107 -344.90839 0 95900 -344.90839 -344.90839 3.7273491e-05 0.0003101854 7.4177804e-05 -0.00027254273 -344.90839 0 96000 -344.90839 -344.90839 -4.9450565e-06 -1.7942198e-05 3.1480331e-05 -2.8373303e-05 -344.90839 0 96100 -344.90839 -344.90839 -1.3529019e-07 -1.0791862e-07 -1.5103785e-07 -1.4691412e-07 -344.90839 0 96131 -344.90839 -344.90839 3.0021021e-08 -7.2559284e-09 9.5243564e-08 2.0754283e-09 -344.90839 0 Loop time of 14.1792 on 1 procs for 680 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 = -344.908364413 -344.908390468 -344.908390468 Force two-norm initial, final = 0.131931 1.18039e-10 Force max component initial, final = 0.0902059 1.16804e-10 Final line search alpha, max atom move = 1 1.16804e-10 Iterations, force evaluations = 680 1360 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.183 | 13.183 | 13.183 | 0.0 | 92.98 Neigh | 0.14339 | 0.14339 | 0.14339 | 0.0 | 1.01 Comm | 0.18589 | 0.18589 | 0.18589 | 0.0 | 1.31 Output | 0.00027394 | 0.00027394 | 0.00027394 | 0.0 | 0.00 Modify | 0.0014265 | 0.0014265 | 0.0014265 | 0.0 | 0.01 Other | | 0.6651 | | | 4.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5904 ave 5904 max 5904 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35786 ave 35786 max 35786 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35786 Ave neighs/atom = 308.5 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 : 96131 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 96131 -344.91788 -344.91788 -15.924819 66.83928 -52.264836 -62.3489 -344.91788 0 96200 -344.91791 -344.91791 -0.32595495 -1.2649202 -0.29210986 0.57916518 -344.91791 0 96300 -344.91791 -344.91791 -0.048021425 0.0091336447 -0.022939855 -0.13025806 -344.91791 0 96400 -344.91791 -344.91791 -0.0012735017 0.0030117577 -0.0017034647 -0.0051287981 -344.91791 0 96500 -344.91791 -344.91791 0.0032158171 0.0082664956 0.0057409048 -0.0043599491 -344.91791 0 96516 -344.91791 -344.91791 9.1422476e-05 -0.00016467807 0.00024903478 0.00018991072 -344.91791 0 Loop time of 8.10575 on 1 procs for 385 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -344.917880447 -344.91790852 -344.91790852 Force two-norm initial, final = 0.131087 4.78789e-07 Force max component initial, final = 0.0819675 3.05406e-07 Final line search alpha, max atom move = 1 3.05406e-07 Iterations, force evaluations = 385 770 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.3254 | 7.3254 | 7.3254 | 0.0 | 90.37 Neigh | 0.13494 | 0.13494 | 0.13494 | 0.0 | 1.66 Comm | 0.17634 | 0.17634 | 0.17634 | 0.0 | 2.18 Output | 0.00014806 | 0.00014806 | 0.00014806 | 0.0 | 0.00 Modify | 0.00078559 | 0.00078559 | 0.00078559 | 0.0 | 0.01 Other | | 0.4682 | | | 5.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5912 ave 5912 max 5912 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35786 ave 35786 max 35786 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35786 Ave neighs/atom = 308.5 Neighbor list builds = 14 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 96516 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 96516 -344.92749 -344.92749 -16.050192 68.777603 -54.021191 -62.906987 -344.92749 0 96600 -344.92752 -344.92752 4.9568859 4.2070428 7.0231493 3.6404655 -344.92752 0 96700 -344.92752 -344.92752 -0.24022971 0.1300846 0.052080725 -0.90285447 -344.92752 0 96800 -344.92752 -344.92752 -0.23249367 -0.014467519 -0.069091567 -0.61392192 -344.92752 0 96900 -344.92752 -344.92752 -0.094423297 -0.23724925 -0.17877495 0.13275431 -344.92752 0 97000 -344.92752 -344.92752 0.11335247 0.10986604 0.10373219 0.12645919 -344.92752 0 97100 -344.92752 -344.92752 -0.0049075294 -0.089761807 0.025844187 0.049195032 -344.92752 0 97200 -344.92752 -344.92752 -0.00065260978 0.0011858723 0.0016585198 -0.0048022214 -344.92752 0 Loop time of 14.3389 on 1 procs for 684 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -344.927487281 -344.927521511 -344.927521511 Force two-norm initial, final = 0.134069 6.41661e-06 Force max component initial, final = 0.0843434 5.88948e-06 Final line search alpha, max atom move = 1 5.88948e-06 Iterations, force evaluations = 684 1368 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.999 | 12.999 | 12.999 | 0.0 | 90.66 Neigh | 0.15386 | 0.15386 | 0.15386 | 0.0 | 1.07 Comm | 0.32579 | 0.32579 | 0.32579 | 0.0 | 2.27 Output | 0.00022721 | 0.00022721 | 0.00022721 | 0.0 | 0.00 Modify | 0.021775 | 0.021775 | 0.021775 | 0.0 | 0.15 Other | | 0.8378 | | | 5.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5903 ave 5903 max 5903 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35794 ave 35794 max 35794 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35794 Ave neighs/atom = 308.569 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 : 97200 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 97200 -344.93716 -344.93716 -16.135329 70.625036 -55.736393 -63.294628 -344.93716 0 97300 -344.93719 -344.93719 -1.749824 -2.0103715 -3.9786261 0.73952545 -344.93719 0 97400 -344.93719 -344.93719 -0.13265892 0.21990635 -0.38983934 -0.22804375 -344.93719 0 97500 -344.93719 -344.93719 -0.001275191 -0.0037640287 -0.0060258856 0.0059643414 -344.93719 0 97547 -344.93719 -344.93719 0.019927096 0.025166915 0.026040634 0.0085737404 -344.93719 0 Loop time of 7.24361 on 1 procs for 347 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -344.937163381 -344.937193339 -344.937193339 Force two-norm initial, final = 0.136847 4.69216e-05 Force max component initial, final = 0.086612 3.19361e-05 Final line search alpha, max atom move = 1 3.19361e-05 Iterations, force evaluations = 347 694 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.7123 | 6.7123 | 6.7123 | 0.0 | 92.67 Neigh | 0.071272 | 0.071272 | 0.071272 | 0.0 | 0.98 Comm | 0.16161 | 0.16161 | 0.16161 | 0.0 | 2.23 Output | 0.00011897 | 0.00011897 | 0.00011897 | 0.0 | 0.00 Modify | 0.017013 | 0.017013 | 0.017013 | 0.0 | 0.23 Other | | 0.2813 | | | 3.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5903 ave 5903 max 5903 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35794 ave 35794 max 35794 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35794 Ave neighs/atom = 308.569 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 : 97547 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 97547 -344.94686 -344.94686 -16.127482 72.400766 -57.387221 -63.395992 -344.94686 0 97600 -344.94689 -344.94689 -0.52246158 -0.47950893 0.21784078 -1.3057166 -344.94689 0 97700 -344.94689 -344.94689 -0.046304857 1.4359007 0.079362512 -1.6541778 -344.94689 0 97800 -344.94689 -344.94689 0.18876923 0.10101143 0.072177812 0.39311844 -344.94689 0 97900 -344.94689 -344.94689 0.16422792 0.22327077 0.24583498 0.023578 -344.94689 0 97999 -344.94689 -344.94689 -0.00052279806 0.0026197852 0.0013151308 -0.0055033102 -344.94689 0 Loop time of 9.42131 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 = -344.946856786 -344.94688649 -344.94688649 Force two-norm initial, final = 0.139326 8.79871e-06 Force max component initial, final = 0.0887886 6.74907e-06 Final line search alpha, max atom move = 1 6.74907e-06 Iterations, force evaluations = 452 904 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.5635 | 8.5635 | 8.5635 | 0.0 | 90.90 Neigh | 0.094009 | 0.094009 | 0.094009 | 0.0 | 1.00 Comm | 0.10654 | 0.10654 | 0.10654 | 0.0 | 1.13 Output | 0.00015211 | 0.00015211 | 0.00015211 | 0.0 | 0.00 Modify | 0.021326 | 0.021326 | 0.021326 | 0.0 | 0.23 Other | | 0.6358 | | | 6.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5903 ave 5903 max 5903 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35790 ave 35790 max 35790 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35790 Ave neighs/atom = 308.534 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 : 97999 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 97999 -344.95653 -344.95653 -16.099282 74.02933 -59.042274 -63.284903 -344.95653 0 98000 -344.95654 -344.95654 16.716866 20.375521 4.1222872 25.652791 -344.95654 0 98100 -344.95656 -344.95656 0.78497006 2.0108823 1.555666 -1.2116381 -344.95656 0 98200 -344.95656 -344.95656 1.7217801 2.5784957 2.4955391 0.091305636 -344.95656 0 98300 -344.95656 -344.95656 -0.31199334 -0.64080948 -0.62764121 0.33247068 -344.95656 0 98400 -344.95656 -344.95656 0.057481261 0.065905446 0.056536715 0.05000162 -344.95656 0 98500 -344.95656 -344.95656 0.0086580723 0.017549194 0.017130414 -0.0087053912 -344.95656 0 98600 -344.95656 -344.95656 -0.0042062825 -0.0090048459 -0.0061311011 0.0025170996 -344.95656 0 98700 -344.95656 -344.95656 0.0012709127 0.004093859 0.0042109514 -0.0044920725 -344.95656 0 98800 -344.95656 -344.95656 1.9355464e-07 6.531649e-06 4.8743956e-06 -1.0825381e-05 -344.95656 0 98900 -344.95656 -344.95656 1.2098696e-08 1.4974579e-08 3.2737984e-08 -1.1416475e-08 -344.95656 0 98909 -344.95656 -344.95656 2.0180736e-09 8.5790373e-09 -7.1244087e-09 4.5995922e-09 -344.95656 0 Loop time of 18.8576 on 1 procs for 910 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -344.956534872 -344.956564732 -344.956564732 Force two-norm initial, final = 0.141553 2.70985e-11 Force max component initial, final = 0.0907843 1.052e-11 Final line search alpha, max atom move = 1 1.052e-11 Iterations, force evaluations = 910 1820 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.42 | 17.42 | 17.42 | 0.0 | 92.37 Neigh | 0.13545 | 0.13545 | 0.13545 | 0.0 | 0.72 Comm | 0.32642 | 0.32642 | 0.32642 | 0.0 | 1.73 Output | 0.00042319 | 0.00042319 | 0.00042319 | 0.0 | 0.00 Modify | 0.0018442 | 0.0018442 | 0.0018442 | 0.0 | 0.01 Other | | 0.9739 | | | 5.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5903 ave 5903 max 5903 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35798 ave 35798 max 35798 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35798 Ave neighs/atom = 308.603 Neighbor list builds = 18 Dangerous builds = 12 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 98909 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 98909 -344.96616 -344.96616 -15.987909 75.572045 -60.626 -62.909772 -344.96616 0 99000 -344.96619 -344.96619 1.1009363 3.0799634 -5.1689149 5.3917604 -344.96619 0 99100 -344.96619 -344.96619 0.057911416 0.086255132 0.010323353 0.077155764 -344.96619 0 99200 -344.96619 -344.96619 0.017725263 0.028173988 0.028992372 -0.0039905723 -344.96619 0 99300 -344.96619 -344.96619 -1.3129624e-05 -0.0039065659 0.0050014191 -0.001134242 -344.96619 0 99400 -344.96619 -344.96619 -3.6061219e-06 2.5216682e-05 -1.0671605e-05 -2.5363442e-05 -344.96619 0 99500 -344.96619 -344.96619 2.0844261e-08 -9.7252413e-09 5.0896106e-08 2.1361919e-08 -344.96619 0 99577 -344.96619 -344.96619 -4.267507e-09 -3.0767282e-09 -4.4653935e-09 -5.2603992e-09 -344.96619 0 Loop time of 13.8073 on 1 procs for 668 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -344.966160666 -344.966190899 -344.966190899 Force two-norm initial, final = 0.1435 1.1641e-11 Force max component initial, final = 0.0926747 6.451e-12 Final line search alpha, max atom move = 1 6.451e-12 Iterations, force evaluations = 668 1336 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.793 | 12.793 | 12.793 | 0.0 | 92.65 Neigh | 0.050258 | 0.050258 | 0.050258 | 0.0 | 0.36 Comm | 0.13989 | 0.13989 | 0.13989 | 0.0 | 1.01 Output | 0.00021195 | 0.00021195 | 0.00021195 | 0.0 | 0.00 Modify | 0.0013399 | 0.0013399 | 0.0013399 | 0.0 | 0.01 Other | | 0.823 | | | 5.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5903 ave 5903 max 5903 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35798 ave 35798 max 35798 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35798 Ave neighs/atom = 308.603 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 : 99577 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 99577 -344.97571 -344.97571 -11.56517 85.608787 -61.805324 -58.498974 -344.97571 0 99600 -344.97574 -344.97574 -0.44395144 -3.6583582 1.823825 0.50267887 -344.97574 0 99700 -344.97574 -344.97574 1.2158178 2.1914952 0.34324162 1.1127167 -344.97574 0 99800 -344.97574 -344.97574 -0.0055007451 -0.054424951 0.12678796 -0.088865245 -344.97574 0 99852 -344.97574 -344.97574 -0.0010536706 -0.0071672771 -0.0018082906 0.005814556 -344.97574 0 Loop time of 5.83418 on 1 procs for 275 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -344.975708853 -344.975737403 -344.975737403 Force two-norm initial, final = 0.149707 2.08151e-05 Force max component initial, final = 0.104982 8.78858e-06 Final line search alpha, max atom move = 1 8.78858e-06 Iterations, force evaluations = 275 550 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.1317 | 5.1317 | 5.1317 | 0.0 | 87.96 Neigh | 0.19459 | 0.19459 | 0.19459 | 0.0 | 3.34 Comm | 0.13332 | 0.13332 | 0.13332 | 0.0 | 2.29 Output | 0.00010514 | 0.00010514 | 0.00010514 | 0.0 | 0.00 Modify | 0.00055432 | 0.00055432 | 0.00055432 | 0.0 | 0.01 Other | | 0.3739 | | | 6.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5912 ave 5912 max 5912 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35798 ave 35798 max 35798 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35798 Ave neighs/atom = 308.603 Neighbor list builds = 27 Dangerous builds = 14 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 99852 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 99852 -344.98514 -344.98514 -15.645265 78.172253 -63.633308 -61.474741 -344.98514 0 99900 -344.98516 -344.98516 -4.8322902 -4.8009671 -4.5575032 -5.1384002 -344.98516 0 100000 -344.98516 -344.98516 -0.65013218 -2.0706241 -0.9544226 1.0746502 -344.98516 0 100100 -344.98516 -344.98516 0.094895058 -0.1527044 -0.078635812 0.51602538 -344.98516 0 100105 -344.98516 -344.98516 0.042016745 0.074127315 0.077893653 -0.025970731 -344.98516 0 Loop time of 5.37315 on 1 procs for 253 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -344.985135118 -344.985164269 -344.985164269 Force two-norm initial, final = 0.146505 0.000152826 Force max component initial, final = 0.0958611 9.55219e-05 Final line search alpha, max atom move = 1 9.55219e-05 Iterations, force evaluations = 253 506 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.7044 | 4.7044 | 4.7044 | 0.0 | 87.55 Neigh | 0.24816 | 0.24816 | 0.24816 | 0.0 | 4.62 Comm | 0.13178 | 0.13178 | 0.13178 | 0.0 | 2.45 Output | 0.00012803 | 0.00012803 | 0.00012803 | 0.0 | 0.00 Modify | 0.020792 | 0.020792 | 0.020792 | 0.0 | 0.39 Other | | 0.2678 | | | 4.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5903 ave 5903 max 5903 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35806 ave 35806 max 35806 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35806 Ave neighs/atom = 308.672 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 : 100105 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 100105 -344.99439 -344.99439 -15.292291 79.452164 -64.972805 -60.356233 -344.99439 0 100200 -344.99442 -344.99442 2.1655395 1.8995117 3.0812803 1.5158265 -344.99442 0 100300 -344.99442 -344.99442 -0.0028114263 0.023308205 0.00041563029 -0.032158114 -344.99442 0 100400 -344.99442 -344.99442 0.00079419723 0.0031098703 0.0033656366 -0.0040929151 -344.99442 0 100500 -344.99442 -344.99442 -7.5021561e-05 -0.00012416571 -6.3951988e-05 -3.694698e-05 -344.99442 0 100595 -344.99442 -344.99442 -1.9967319e-07 -1.4793646e-07 -2.8199868e-07 -1.6908443e-07 -344.99442 0 Loop time of 10.2765 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 = -344.994389261 -344.994417925 -344.994417925 Force two-norm initial, final = 0.147659 4.57321e-10 Force max component initial, final = 0.0974291 3.45814e-10 Final line search alpha, max atom move = 1 3.45814e-10 Iterations, force evaluations = 490 980 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.4215 | 9.4215 | 9.4215 | 0.0 | 91.68 Neigh | 0.14632 | 0.14632 | 0.14632 | 0.0 | 1.42 Comm | 0.19124 | 0.19124 | 0.19124 | 0.0 | 1.86 Output | 0.016495 | 0.016495 | 0.016495 | 0.0 | 0.16 Modify | 0.0010216 | 0.0010216 | 0.0010216 | 0.0 | 0.01 Other | | 0.4999 | | | 4.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5903 ave 5903 max 5903 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35806 ave 35806 max 35806 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35806 Ave neighs/atom = 308.672 Neighbor list builds = 24 Dangerous builds = 15 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 100595 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 100595 -345.00343 -345.00343 -14.955607 80.453634 -66.411909 -58.908547 -345.00343 0 100600 -345.00345 -345.00345 -21.197602 -14.188115 -69.98504 20.580351 -345.00345 0 100700 -345.00346 -345.00346 1.7517589 2.163917 1.6900103 1.4013496 -345.00346 0 100800 -345.00346 -345.00346 -0.0057300256 0.040165103 0.031185305 -0.088540485 -345.00346 0 100900 -345.00346 -345.00346 0.0035490939 0.0080827827 0.0072579826 -0.0046934835 -345.00346 0 101000 -345.00346 -345.00346 5.4136503e-05 -0.00026287008 0.00025094721 0.00017433238 -345.00346 0 101100 -345.00346 -345.00346 6.077711e-08 2.3543099e-08 2.1440792e-08 1.3734744e-07 -345.00346 0 101200 -345.00346 -345.00346 -3.0722178e-09 -4.5681666e-09 1.9499044e-09 -6.5983913e-09 -345.00346 0 101254 -345.00346 -345.00346 -6.6617153e-09 -1.0047449e-08 -7.2043432e-09 -2.7333541e-09 -345.00346 0 Loop time of 13.6648 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 = -345.003428298 -345.003455913 -345.003455913 Force two-norm initial, final = 0.14848 1.56936e-11 Force max component initial, final = 0.0986557 1.23197e-11 Final line search alpha, max atom move = 1 1.23197e-11 Iterations, force evaluations = 659 1318 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.535 | 12.535 | 12.535 | 0.0 | 91.73 Neigh | 0.12219 | 0.12219 | 0.12219 | 0.0 | 0.89 Comm | 0.19325 | 0.19325 | 0.19325 | 0.0 | 1.41 Output | 0.00025988 | 0.00025988 | 0.00025988 | 0.0 | 0.00 Modify | 0.021781 | 0.021781 | 0.021781 | 0.0 | 0.16 Other | | 0.7923 | | | 5.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5903 ave 5903 max 5903 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35798 ave 35798 max 35798 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35798 Ave neighs/atom = 308.603 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 : 101254 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 101254 -345.01221 -345.01221 -14.505912 81.397188 -67.708402 -57.206522 -345.01221 0 101300 -345.01223 -345.01223 -0.5170134 -1.243346 -0.58466156 0.27696733 -345.01223 0 101400 -345.01223 -345.01223 0.10092141 0.56168394 -0.013790429 -0.2451293 -345.01223 0 101500 -345.01223 -345.01223 -0.02995339 -0.19250937 -0.04814466 0.15079386 -345.01223 0 101600 -345.01223 -345.01223 -0.0051963746 -0.0077520431 -0.0016239859 -0.0062130948 -345.01223 0 101700 -345.01223 -345.01223 8.4466295e-07 3.6354458e-06 1.5485468e-06 -2.6500038e-06 -345.01223 0 101800 -345.01223 -345.01223 3.0427167e-08 3.8990558e-08 2.4708389e-08 2.7582553e-08 -345.01223 0 101818 -345.01223 -345.01223 -9.24185e-09 -1.7974374e-08 -1.2531639e-08 2.780463e-09 -345.01223 0 Loop time of 11.6986 on 1 procs for 564 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -345.012208213 -345.012234763 -345.012234763 Force two-norm initial, final = 0.149045 5.11337e-11 Force max component initial, final = 0.0998112 2.2039e-11 Final line search alpha, max atom move = 1 2.2039e-11 Iterations, force evaluations = 564 1128 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.549 | 10.549 | 10.549 | 0.0 | 90.17 Neigh | 0.15531 | 0.15531 | 0.15531 | 0.0 | 1.33 Comm | 0.26876 | 0.26876 | 0.26876 | 0.0 | 2.30 Output | 0.00021482 | 0.00021482 | 0.00021482 | 0.0 | 0.00 Modify | 0.037829 | 0.037829 | 0.037829 | 0.0 | 0.32 Other | | 0.688 | | | 5.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5895 ave 5895 max 5895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35798 ave 35798 max 35798 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35798 Ave neighs/atom = 308.603 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 : 101818 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 101818 -345.02068 -345.02068 -13.984202 82.205232 -68.938099 -55.219738 -345.02068 0 101900 -345.02071 -345.02071 -1.2093862 -1.8459868 -1.3830638 -0.39910799 -345.02071 0 102000 -345.02071 -345.02071 0.13725416 0.11433967 0.0082650353 0.28915776 -345.02071 0 102100 -345.02071 -345.02071 0.08226887 0.068104177 0.10325554 0.075446893 -345.02071 0 102200 -345.02071 -345.02071 -0.048763949 -0.044592998 -0.054395577 -0.047303273 -345.02071 0 102223 -345.02071 -345.02071 -0.0032417351 -0.0030778404 -0.0045421954 -0.0021051694 -345.02071 0 Loop time of 8.51171 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 = -345.020684791 -345.020710092 -345.020710092 Force two-norm initial, final = 0.149334 8.50884e-06 Force max component initial, final = 0.100801 5.56985e-06 Final line search alpha, max atom move = 1 5.56985e-06 Iterations, force evaluations = 405 810 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.7195 | 7.7195 | 7.7195 | 0.0 | 90.69 Neigh | 0.11301 | 0.11301 | 0.11301 | 0.0 | 1.33 Comm | 0.18139 | 0.18139 | 0.18139 | 0.0 | 2.13 Output | 0.00014997 | 0.00014997 | 0.00014997 | 0.0 | 0.00 Modify | 0.00083876 | 0.00083876 | 0.00083876 | 0.0 | 0.01 Other | | 0.4969 | | | 5.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5904 ave 5904 max 5904 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35798 ave 35798 max 35798 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35798 Ave neighs/atom = 308.603 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 : 102223 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 102223 -345.02881 -345.02881 -13.392648 82.870001 -70.102314 -52.945632 -345.02881 0 102300 -345.02884 -345.02884 1.0618827 0.51101479 0.025401531 2.6492316 -345.02884 0 102400 -345.02884 -345.02884 0.37502437 -0.31821077 0.63582465 0.80745922 -345.02884 0 102500 -345.02884 -345.02884 0.11968206 -0.071622236 0.18983204 0.24083637 -345.02884 0 102549 -345.02884 -345.02884 -0.011142263 0.017327803 0.028448405 -0.079202996 -345.02884 0 Loop time of 6.85575 on 1 procs for 326 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -345.02881285 -345.028836728 -345.028836728 Force two-norm initial, final = 0.149355 0.000110101 Force max component initial, final = 0.101614 9.71192e-05 Final line search alpha, max atom move = 1 9.71192e-05 Iterations, force evaluations = 326 652 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.105 | 6.105 | 6.105 | 0.0 | 89.05 Neigh | 0.14094 | 0.14094 | 0.14094 | 0.0 | 2.06 Comm | 0.14392 | 0.14392 | 0.14392 | 0.0 | 2.10 Output | 0.00013995 | 0.00013995 | 0.00013995 | 0.0 | 0.00 Modify | 0.00068283 | 0.00068283 | 0.00068283 | 0.0 | 0.01 Other | | 0.4651 | | | 6.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5895 ave 5895 max 5895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35798 ave 35798 max 35798 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35798 Ave neighs/atom = 308.603 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 : 102549 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 102549 -345.03655 -345.03655 -17.027472 83.256052 -80.070472 -54.267996 -345.03655 0 102600 -345.03657 -345.03657 0.64139249 1.3790292 0.85232949 -0.30718119 -345.03657 0 102700 -345.03657 -345.03657 0.22388688 0.34483203 0.10155339 0.22527523 -345.03657 0 102800 -345.03657 -345.03657 0.17168267 0.16975973 0.23555182 0.10973645 -345.03657 0 102900 -345.03657 -345.03657 0.041835762 0.044597128 0.034954004 0.045956155 -345.03657 0 103000 -345.03657 -345.03657 0.00011147428 0.0001218952 0.00011144212 0.00010108552 -345.03657 0 103062 -345.03657 -345.03657 6.7038138e-07 -8.7330444e-06 6.7078084e-07 1.0073408e-05 -345.03657 0 Loop time of 10.6896 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 = -345.036549688 -345.036573979 -345.036573979 Force two-norm initial, final = 0.157622 2.46252e-08 Force max component initial, final = 0.102086 1.23519e-08 Final line search alpha, max atom move = 1 1.23519e-08 Iterations, force evaluations = 513 1026 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.9689 | 9.9689 | 9.9689 | 0.0 | 93.26 Neigh | 0.13755 | 0.13755 | 0.13755 | 0.0 | 1.29 Comm | 0.17582 | 0.17582 | 0.17582 | 0.0 | 1.64 Output | 0.00019526 | 0.00019526 | 0.00019526 | 0.0 | 0.00 Modify | 0.0010767 | 0.0010767 | 0.0010767 | 0.0 | 0.01 Other | | 0.406 | | | 3.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5895 ave 5895 max 5895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35798 ave 35798 max 35798 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35798 Ave neighs/atom = 308.603 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 : 103062 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 103062 -345.04385 -345.04385 -11.98983 83.789531 -72.231025 -47.527996 -345.04385 0 103100 -345.04387 -345.04387 -3.3108353 -3.4134734 -4.3756678 -2.1433647 -345.04387 0 103200 -345.04387 -345.04387 -0.09545284 -0.1083283 -0.089121072 -0.088909154 -345.04387 0 103300 -345.04387 -345.04387 -0.036930538 0.031571147 0.03383266 -0.17619542 -345.04387 0 103400 -345.04387 -345.04387 -0.0098239556 -0.017186404 0.0018810959 -0.014166559 -345.04387 0 103500 -345.04387 -345.04387 -3.3707003e-05 -3.8461419e-05 -5.8054406e-05 -4.605184e-06 -345.04387 0 103548 -345.04387 -345.04387 -0.00017209466 -0.00011036641 -0.00029070607 -0.00011521151 -345.04387 0 Loop time of 10.0477 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 = -345.043849658 -345.043870314 -345.043870314 Force two-norm initial, final = 0.148669 4.07479e-07 Force max component initial, final = 0.102739 3.56464e-07 Final line search alpha, max atom move = 1 3.56464e-07 Iterations, force evaluations = 486 972 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.3116 | 9.3116 | 9.3116 | 0.0 | 92.67 Neigh | 0.059364 | 0.059364 | 0.059364 | 0.0 | 0.59 Comm | 0.23056 | 0.23056 | 0.23056 | 0.0 | 2.29 Output | 0.00020194 | 0.00020194 | 0.00020194 | 0.0 | 0.00 Modify | 0.00097513 | 0.00097513 | 0.00097513 | 0.0 | 0.01 Other | | 0.445 | | | 4.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5895 ave 5895 max 5895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35798 ave 35798 max 35798 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35798 Ave neighs/atom = 308.603 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 : 103548 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 103548 -345.05066 -345.05066 -11.17148 84.01007 -73.161459 -44.363052 -345.05066 0 103600 -345.05068 -345.05068 -1.399824 4.6603574 -3.3186351 -5.5411942 -345.05068 0 103700 -345.05068 -345.05068 -0.79044822 -0.33139702 -0.75601704 -1.2839306 -345.05068 0 103800 -345.05068 -345.05068 -0.037737224 0.01306421 0.01600281 -0.14227869 -345.05068 0 103900 -345.05068 -345.05068 -0.17939626 -0.11111762 -0.11833623 -0.30873495 -345.05068 0 103915 -345.05068 -345.05068 0.00065794156 -7.439048e-05 0.011860013 -0.0098117983 -345.05068 0 Loop time of 7.5769 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 = -345.050660188 -345.050679075 -345.050679075 Force two-norm initial, final = 0.147939 4.12697e-05 Force max component initial, final = 0.103008 1.45426e-05 Final line search alpha, max atom move = 1 1.45426e-05 Iterations, force evaluations = 367 734 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.0374 | 7.0374 | 7.0374 | 0.0 | 92.88 Neigh | 0.038614 | 0.038614 | 0.038614 | 0.0 | 0.51 Comm | 0.1015 | 0.1015 | 0.1015 | 0.0 | 1.34 Output | 0.0001564 | 0.0001564 | 0.0001564 | 0.0 | 0.00 Modify | 0.021136 | 0.021136 | 0.021136 | 0.0 | 0.28 Other | | 0.3781 | | | 4.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5886 ave 5886 max 5886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35798 ave 35798 max 35798 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35798 Ave neighs/atom = 308.603 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 : 103915 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 103915 -345.05694 -345.05694 -10.277084 84.073556 -73.99673 -40.908076 -345.05694 0 104000 -345.05695 -345.05695 -0.3675051 -0.99993693 -0.10491318 0.0023348163 -345.05695 0 104100 -345.05695 -345.05695 -0.28370422 -0.30809184 -0.55925012 0.016229302 -345.05695 0 104200 -345.05695 -345.05695 -0.27673054 -0.31700652 -0.06821941 -0.4449657 -345.05695 0 104300 -345.05695 -345.05695 0.0063875052 -0.0049021248 0.098814722 -0.074750081 -345.05695 0 104400 -345.05695 -345.05695 0.03784197 -0.019129188 0.054239343 0.078415754 -345.05695 0 104500 -345.05695 -345.05695 0.0027956586 -0.014452177 0.03235076 -0.0095116071 -345.05695 0 104512 -345.05695 -345.05695 0.017237093 0.037170038 0.050597784 -0.036056543 -345.05695 0 Loop time of 12.3287 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 = -345.056936416 -345.056953487 -345.056953487 Force two-norm initial, final = 0.146985 0.000102199 Force max component initial, final = 0.103085 6.20419e-05 Final line search alpha, max atom move = 1 6.20419e-05 Iterations, force evaluations = 597 1194 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.34 | 11.34 | 11.34 | 0.0 | 91.98 Neigh | 0.10346 | 0.10346 | 0.10346 | 0.0 | 0.84 Comm | 0.27414 | 0.27414 | 0.27414 | 0.0 | 2.22 Output | 0.00024986 | 0.00024986 | 0.00024986 | 0.0 | 0.00 Modify | 0.021598 | 0.021598 | 0.021598 | 0.0 | 0.18 Other | | 0.5888 | | | 4.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5886 ave 5886 max 5886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35822 ave 35822 max 35822 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35822 Ave neighs/atom = 308.81 Neighbor list builds = 12 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 104512 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 104512 -345.06263 -345.06263 -9.2920646 84.013022 -74.719283 -37.169933 -345.06263 0 104600 -345.06265 -345.06265 0.94592028 0.42259085 1.8764418 0.53872816 -345.06265 0 104700 -345.06265 -345.06265 0.15686448 0.17194853 -0.083412859 0.38205777 -345.06265 0 104800 -345.06265 -345.06265 -0.1317835 -0.083349232 -0.095948677 -0.21605259 -345.06265 0 104900 -345.06265 -345.06265 -0.0057101995 -0.0014661554 -0.0040828623 -0.011581581 -345.06265 0 105000 -345.06265 -345.06265 -0.001759437 -0.013717984 -0.00958932 0.018028993 -345.06265 0 105100 -345.06265 -345.06265 0.0013406238 0.0013789831 0.0045726692 -0.0019297808 -345.06265 0 105200 -345.06265 -345.06265 -0.0010278047 -0.0010429644 -0.00065545446 -0.0013849953 -345.06265 0 105294 -345.06265 -345.06265 1.5242277e-10 -1.4979699e-08 7.537701e-08 -5.9940042e-08 -345.06265 0 Loop time of 16.1301 on 1 procs for 782 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -345.062631561 -345.062646849 -345.062646849 Force two-norm initial, final = 0.145856 3.07583e-10 Force max component initial, final = 0.10301 9.24249e-11 Final line search alpha, max atom move = 1 9.24249e-11 Iterations, force evaluations = 782 1564 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.791 | 14.791 | 14.791 | 0.0 | 91.70 Neigh | 0.048452 | 0.048452 | 0.048452 | 0.0 | 0.30 Comm | 0.32243 | 0.32243 | 0.32243 | 0.0 | 2.00 Output | 0.0003159 | 0.0003159 | 0.0003159 | 0.0 | 0.00 Modify | 0.017911 | 0.017911 | 0.017911 | 0.0 | 0.11 Other | | 0.9496 | | | 5.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5895 ave 5895 max 5895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35834 ave 35834 max 35834 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35834 Ave neighs/atom = 308.914 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 : 105294 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 105294 -345.0677 -345.0677 -12.557235 83.548629 -84.341945 -36.878389 -345.0677 0 105300 -345.06771 -345.06771 -17.667078 -3.9370788 -25.444511 -23.619645 -345.06771 0 105400 -345.06772 -345.06772 -0.26474515 -0.18578679 -0.34997355 -0.25847513 -345.06772 0 105500 -345.06772 -345.06772 0.087484009 -0.095912137 0.38972455 -0.031360388 -345.06772 0 105600 -345.06772 -345.06772 0.010128614 0.020914399 -0.0082557924 0.017727235 -345.06772 0 105700 -345.06772 -345.06772 -0.001657027 0.0075586144 -0.016796115 0.0042664192 -345.06772 0 105702 -345.06772 -345.06772 -0.00071467676 -0.059260655 -0.0012896187 0.058406243 -345.06772 0 Loop time of 8.51896 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 = -345.067700652 -345.0677159 -345.0677159 Force two-norm initial, final = 0.152967 0.000103103 Force max component initial, final = 0.103412 7.26541e-05 Final line search alpha, max atom move = 1 7.26541e-05 Iterations, force evaluations = 408 816 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.8064 | 7.8064 | 7.8064 | 0.0 | 91.64 Neigh | 0.029742 | 0.029742 | 0.029742 | 0.0 | 0.35 Comm | 0.11567 | 0.11567 | 0.11567 | 0.0 | 1.36 Output | 0.00017595 | 0.00017595 | 0.00017595 | 0.0 | 0.00 Modify | 0.00083423 | 0.00083423 | 0.00083423 | 0.0 | 0.01 Other | | 0.5661 | | | 6.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5895 ave 5895 max 5895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35834 ave 35834 max 35834 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35834 Ave neighs/atom = 308.914 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 : 105702 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 105702 -345.07211 -345.07211 -11.466727 77.367744 -79.280266 -32.487658 -345.07211 0 105800 -345.07212 -345.07212 -0.68969663 -0.97900677 -1.0706911 -0.019392013 -345.07212 0 105900 -345.07212 -345.07212 0.010918884 0.023418112 -0.019082499 0.028421038 -345.07212 0 106000 -345.07212 -345.07212 0.0076682041 -0.0043934294 0.0059264927 0.021471549 -345.07212 0 106100 -345.07212 -345.07212 -6.0175877e-06 -9.8417332e-06 -1.0888945e-05 2.6779148e-06 -345.07212 0 106159 -345.07212 -345.07212 1.6525781e-08 7.8199383e-08 1.6421158e-08 -4.5043198e-08 -345.07212 0 Loop time of 9.45368 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 = -345.072107163 -345.072119336 -345.072119336 Force two-norm initial, final = 0.141987 1.33758e-10 Force max component initial, final = 0.0972046 9.58726e-11 Final line search alpha, max atom move = 1 9.58726e-11 Iterations, force evaluations = 457 914 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.5997 | 8.5997 | 8.5997 | 0.0 | 90.97 Neigh | 0.046041 | 0.046041 | 0.046041 | 0.0 | 0.49 Comm | 0.20016 | 0.20016 | 0.20016 | 0.0 | 2.12 Output | 0.00014997 | 0.00014997 | 0.00014997 | 0.0 | 0.00 Modify | 0.00098467 | 0.00098467 | 0.00098467 | 0.0 | 0.01 Other | | 0.6067 | | | 6.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5895 ave 5895 max 5895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35822 ave 35822 max 35822 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35822 Ave neighs/atom = 308.81 Neighbor list builds = 8 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 106159 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 106159 -345.07581 -345.07581 -10.338435 79.63323 -85.546944 -25.101591 -345.07581 0 106200 -345.07582 -345.07582 -0.55391021 2.3400072 -0.096870255 -3.9048675 -345.07582 0 106300 -345.07583 -345.07583 -0.28742728 -0.60989968 -0.42430938 0.17192722 -345.07583 0 106400 -345.07583 -345.07583 0.15628747 0.33837149 0.1459021 -0.015411188 -345.07583 0 106500 -345.07583 -345.07583 -0.035084116 -0.064756411 -0.053050545 0.012554608 -345.07583 0 106600 -345.07583 -345.07583 -0.0030734815 -0.0025062858 -0.003306449 -0.0034077097 -345.07583 0 106700 -345.07583 -345.07583 -4.2502813e-06 -0.00011261942 -2.9555189e-05 0.00012942376 -345.07583 0 106751 -345.07583 -345.07583 4.8564928e-07 3.5172869e-07 5.1096588e-07 5.9425327e-07 -345.07583 0 Loop time of 12.3315 on 1 procs for 592 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -345.075814298 -345.075825065 -345.075825065 Force two-norm initial, final = 0.146881 1.52272e-09 Force max component initial, final = 0.104887 7.286e-10 Final line search alpha, max atom move = 1 7.286e-10 Iterations, force evaluations = 592 1184 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.498 | 11.498 | 11.498 | 0.0 | 93.24 Neigh | 0.095571 | 0.095571 | 0.095571 | 0.0 | 0.78 Comm | 0.22926 | 0.22926 | 0.22926 | 0.0 | 1.86 Output | 0.0002439 | 0.0002439 | 0.0002439 | 0.0 | 0.00 Modify | 0.0012357 | 0.0012357 | 0.0012357 | 0.0 | 0.01 Other | | 0.5076 | | | 4.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5886 ave 5886 max 5886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35798 ave 35798 max 35798 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35798 Ave neighs/atom = 308.603 Neighbor list builds = 12 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 106751 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 106751 -345.07877 -345.07877 -4.8224449 81.891487 -77.131814 -19.227008 -345.07877 0 106800 -345.07878 -345.07878 2.2821661 2.0495751 1.4876082 3.3093149 -345.07878 0 106900 -345.07878 -345.07878 -0.15324573 -0.18243412 -0.098226619 -0.17907645 -345.07878 0 107000 -345.07878 -345.07878 -0.019187407 -0.036499176 -0.030181347 0.0091183017 -345.07878 0 107100 -345.07878 -345.07878 -0.0029865484 -0.018839787 0.003572278 0.0063078635 -345.07878 0 107200 -345.07878 -345.07878 1.1877776e-05 2.3961879e-05 -4.1302217e-05 5.2973667e-05 -345.07878 0 107300 -345.07878 -345.07878 2.0569059e-08 5.427488e-09 3.4884918e-08 2.1394771e-08 -345.07878 0 107337 -345.07878 -345.07878 -1.7442352e-09 -3.3122058e-09 -4.2200437e-09 2.299544e-09 -345.07878 0 Loop time of 12.106 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 = -345.078768841 -345.078777604 -345.078777604 Force two-norm initial, final = 0.140145 2.41556e-11 Force max component initial, final = 0.100404 5.54606e-12 Final line search alpha, max atom move = 1 5.54606e-12 Iterations, force evaluations = 586 1172 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.03 | 11.03 | 11.03 | 0.0 | 91.11 Neigh | 0.043634 | 0.043634 | 0.043634 | 0.0 | 0.36 Comm | 0.28933 | 0.28933 | 0.28933 | 0.0 | 2.39 Output | 0.00026202 | 0.00026202 | 0.00026202 | 0.0 | 0.00 Modify | 0.021632 | 0.021632 | 0.021632 | 0.0 | 0.18 Other | | 0.7213 | | | 5.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5886 ave 5886 max 5886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35798 ave 35798 max 35798 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35798 Ave neighs/atom = 308.603 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 : 107337 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 107337 -345.08092 -345.08092 0.78987492 88.599052 -76.010633 -10.218794 -345.08092 0 107400 -345.08093 -345.08093 0.010430124 -0.31450534 0.0050444278 0.34075129 -345.08093 0 107500 -345.08093 -345.08093 -0.40841649 -0.5012228 -0.14196511 -0.58206155 -345.08093 0 107600 -345.08093 -345.08093 0.08785553 0.27421655 0.13858387 -0.14923383 -345.08093 0 107667 -345.08093 -345.08093 0.039118869 0.041903155 -0.0084394317 0.083892883 -345.08093 0 Loop time of 6.79904 on 1 procs for 330 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -345.080917464 -345.080925535 -345.080925535 Force two-norm initial, final = 0.143806 0.000124446 Force max component initial, final = 0.108627 0.000102858 Final line search alpha, max atom move = 1 0.000102858 Iterations, force evaluations = 330 660 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.3647 | 6.3647 | 6.3647 | 0.0 | 93.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.05722 | 0.05722 | 0.05722 | 0.0 | 0.84 Output | 0.00011683 | 0.00011683 | 0.00011683 | 0.0 | 0.00 Modify | 0.00067592 | 0.00067592 | 0.00067592 | 0.0 | 0.01 Other | | 0.3763 | | | 5.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5895 ave 5895 max 5895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35798 ave 35798 max 35798 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35798 Ave neighs/atom = 308.603 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 : 107667 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 107667 -345.08224 -345.08224 -2.1332912 79.769019 -77.655081 -8.5138117 -345.08224 0 107700 -345.08225 -345.08225 -0.37571988 -0.14334707 -0.81601242 -0.16780015 -345.08225 0 107800 -345.08225 -345.08225 -0.10152461 -0.068703671 -0.059556366 -0.17631379 -345.08225 0 107900 -345.08225 -345.08225 -0.30414423 -0.32345893 -0.43812103 -0.15085272 -345.08225 0 108000 -345.08225 -345.08225 0.03510404 0.030424597 0.034043858 0.040843666 -345.08225 0 108100 -345.08225 -345.08225 -0.00048191039 -0.00026005175 -0.0056679367 0.0044822572 -345.08225 0 108200 -345.08225 -345.08225 -0.00035329229 -0.0031697391 0.0034370923 -0.0013272301 -345.08225 0 108300 -345.08225 -345.08225 -3.5377107e-07 -3.7588248e-06 -2.5551539e-06 5.2526656e-06 -345.08225 0 108400 -345.08225 -345.08225 -1.6519239e-08 4.3614727e-08 1.4266083e-07 -2.3583327e-07 -345.08225 0 108437 -345.08225 -345.08225 -2.8590335e-08 -2.1096027e-08 -2.1109201e-08 -4.3565777e-08 -345.08225 0 Loop time of 15.9276 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 = -345.082242836 -345.08224973 -345.08224973 Force two-norm initial, final = 0.136974 9.64581e-11 Force max component initial, final = 0.0978014 5.3414e-11 Final line search alpha, max atom move = 1 5.3414e-11 Iterations, force evaluations = 770 1540 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.847 | 14.847 | 14.847 | 0.0 | 93.21 Neigh | 0.020963 | 0.020963 | 0.020963 | 0.0 | 0.13 Comm | 0.26422 | 0.26422 | 0.26422 | 0.0 | 1.66 Output | 0.000314 | 0.000314 | 0.000314 | 0.0 | 0.00 Modify | 0.0015903 | 0.0015903 | 0.0015903 | 0.0 | 0.01 Other | | 0.7939 | | | 4.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5895 ave 5895 max 5895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35798 ave 35798 max 35798 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35798 Ave neighs/atom = 308.603 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 : 108437 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 108437 -345.08271 -345.08271 1.3551975 84.323554 -77.861676 -2.3962856 -345.08271 0 108500 -345.08271 -345.08271 -0.14592291 -0.22717267 -0.25585169 0.045255631 -345.08271 0 108600 -345.08271 -345.08271 0.622279 0.72870485 0.80803296 0.3300992 -345.08271 0 108700 -345.08271 -345.08271 -0.0058463107 -0.0067757337 -0.0092353266 -0.0015278717 -345.08271 0 108800 -345.08271 -345.08271 9.7781428e-05 -0.0039897614 -0.0017566666 0.0060397723 -345.08271 0 108842 -345.08271 -345.08271 9.6913387e-05 0.00079962925 -0.00049175174 -1.7137346e-05 -345.08271 0 Loop time of 8.30697 on 1 procs for 405 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -345.082705899 -345.082712697 -345.082712697 Force two-norm initial, final = 0.140807 1.26672e-06 Force max component initial, final = 0.103385 9.80326e-07 Final line search alpha, max atom move = 1 9.80326e-07 Iterations, force evaluations = 405 810 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.7117 | 7.7117 | 7.7117 | 0.0 | 92.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.135 | 0.135 | 0.135 | 0.0 | 1.63 Output | 0.00015998 | 0.00015998 | 0.00015998 | 0.0 | 0.00 Modify | 0.021264 | 0.021264 | 0.021264 | 0.0 | 0.26 Other | | 0.4388 | | | 5.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5886 ave 5886 max 5886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35798 ave 35798 max 35798 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35798 Ave neighs/atom = 308.603 Neighbor list builds = 0 Dangerous builds = 0 All done Total wall time: 0:38:01 LAMMPS (11 Aug 2017) Lattice spacing in x,y,z = 4.07541 4.07541 4.07541 Created orthogonal box = (0 0 0) to (4.99134 2.88175 136.47) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 6.65511 5.7635 7.05881 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 = 10.667 ghost atom cutoff = 10.667 binsize = 5.33348, bins = 1 1 26 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) = 4.409 | 4.409 | 4.409 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 0 -343.3253 -343.3253 2775.905 -1882.7351 -1882.7351 12093.185 -343.3253 0 100 -344.15279 -344.15279 -80.155863 88.147194 -426.05769 97.442904 -344.15279 0 200 -344.16078 -344.16078 71.484543 48.023268 91.443861 74.9865 -344.16078 0 300 -344.1662 -344.1662 107.68141 107.90306 136.26151 78.879649 -344.1662 0 400 -344.68459 -344.68459 1510.5027 3697.6446 -3520.1998 4354.0635 -344.68459 0 500 -344.94814 -344.94814 -568.77034 -966.99762 -455.79633 -283.51708 -344.94814 0 600 -345.01955 -345.01955 234.2916 697.56818 203.09941 -197.79279 -345.01955 0 700 -345.04207 -345.04207 86.520502 197.23811 -16.495687 78.819081 -345.04207 0 800 -345.05649 -345.05649 45.706203 28.919412 -9.2392933 117.43849 -345.05649 0 900 -345.06736 -345.06736 271.01299 248.4261 593.05606 -28.443197 -345.06736 0 1000 -345.07067 -345.07067 11.168427 97.7877 -45.634317 -18.648102 -345.07067 0 1100 -345.07313 -345.07313 -10.971171 28.355855 -12.107437 -49.16193 -345.07313 0 1200 -345.07684 -345.07684 -870.66985 -594.80085 -932.84697 -1084.3617 -345.07684 0 1300 -345.08212 -345.08212 -43.867261 -43.692018 -26.852019 -61.057747 -345.08212 0 1400 -345.08706 -345.08706 -41.653298 -47.763251 -8.4761455 -68.720499 -345.08706 0 1500 -345.08762 -345.08762 10.544178 13.51271 30.323499 -12.203676 -345.08762 0 1600 -345.0879 -345.0879 -38.697053 -51.740024 -29.926409 -34.424725 -345.0879 0 1700 -345.08814 -345.08814 25.746895 14.022829 60.003966 3.2138899 -345.08814 0 1800 -345.08846 -345.08846 0.65577843 5.1553068 -8.2054775 5.017506 -345.08846 0 1900 -345.08855 -345.08855 -3.8735635 6.3243693 -14.723089 -3.221971 -345.08855 0 2000 -345.08857 -345.08857 3.5518834 5.5771862 -4.1586736 9.2371377 -345.08857 0 2100 -345.08857 -345.08857 -3.0503981 -3.067144 -4.1994619 -1.8845884 -345.08857 0 2200 -345.08858 -345.08858 -4.929712 -6.1318948 -4.5119323 -4.1453088 -345.08858 0 2300 -345.08858 -345.08858 -0.35804511 -0.59292886 -0.059088744 -0.42211772 -345.08858 0 2400 -345.08859 -345.08859 -1.4338405 -4.7482566 -4.9750066 5.4217417 -345.08859 0 2500 -345.08859 -345.08859 -0.13989379 -0.07853595 -0.2545739 -0.086571512 -345.08859 0 2600 -345.08859 -345.08859 1.0336173 1.0479283 0.50592232 1.5470011 -345.08859 0 2700 -345.08859 -345.08859 0.16962528 0.12498158 -0.096431289 0.48032555 -345.08859 0 2800 -345.08859 -345.08859 2.3946805 2.563642 3.4629681 1.1574315 -345.08859 0 2900 -345.08859 -345.08859 0.30140549 0.19541585 0.19441505 0.51438556 -345.08859 0 3000 -345.08859 -345.08859 -0.088761344 -0.13356133 -0.26876559 0.13604288 -345.08859 0 3100 -345.08859 -345.08859 -0.15801221 0.0098495264 -0.22318337 -0.26070278 -345.08859 0 3200 -345.08859 -345.08859 -0.074577532 -0.07615767 -0.067171726 -0.0804032 -345.08859 0 3274 -345.08859 -345.08859 0.00019574304 0.01877957 0.0041877323 -0.022380073 -345.08859 0 Loop time of 77.8494 on 1 procs for 3274 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.325296418 -345.088587225 -345.088587225 Force two-norm initial, final = 16.4263 6.41923e-05 Force max component initial, final = 14.8164 2.74418e-05 Final line search alpha, max atom move = 1 2.74418e-05 Iterations, force evaluations = 3274 6546 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 61.803 | 61.803 | 61.803 | 0.0 | 79.39 Neigh | 10.719 | 10.719 | 10.719 | 0.0 | 13.77 Comm | 2.026 | 2.026 | 2.026 | 0.0 | 2.60 Output | 0.0012567 | 0.0012567 | 0.0012567 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 3.301 | | | 4.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5869 ave 5869 max 5869 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 36086 ave 36086 max 36086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 36086 Ave neighs/atom = 311.086 Neighbor list builds = 1605 Dangerous builds = 985 Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... 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 : 3274 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 3274 -343.3019 -343.3019 2532.5608 2396.1015 -6717.2062 11918.787 -343.3019 0 3300 -344.09674 -344.09674 -804.96939 -2573.0575 1909.1064 -1750.9571 -344.09674 0 3400 -344.91111 -344.91111 169.79857 2125.6405 -3068.5528 1452.308 -344.91111 0 3500 -345.05916 -345.05916 -111.4362 -576.48679 -196.44826 438.62646 -345.05916 0 3600 -345.06902 -345.06902 -100.05322 -132.36218 -62.452514 -105.34496 -345.06902 0 3700 -345.07143 -345.07143 -81.661213 1.5311766 -26.556019 -219.9588 -345.07143 0 3800 -345.07295 -345.07295 -7.0382015 -7.5229826 -32.293923 18.702302 -345.07295 0 3900 -345.07323 -345.07323 2.633972 -4.0321739 3.2484018 8.6856881 -345.07323 0 4000 -345.07354 -345.07354 -5.1436135 20.553196 5.360644 -41.34468 -345.07354 0 4100 -345.07372 -345.07372 -0.59067156 0.62247084 5.4308868 -7.8253723 -345.07372 0 4200 -345.0738 -345.0738 -4.9604064 -9.6121086 -11.658876 6.3897655 -345.0738 0 4300 -345.07422 -345.07422 1.0909237 -1.2842861 2.3631979 2.1938591 -345.07422 0 4400 -345.07422 -345.07422 -1.0313468 -4.9992738 -6.1958802 8.1011137 -345.07422 0 4500 -345.07423 -345.07423 0.52310304 1.5541741 1.8364344 -1.8212993 -345.07423 0 4600 -345.07423 -345.07423 -2.1944494 -1.9198348 -1.7155977 -2.9479157 -345.07423 0 4700 -345.07423 -345.07423 -0.55983337 -0.40396793 -0.36214769 -0.91338448 -345.07423 0 4800 -345.07423 -345.07423 1.7140963 7.1061524 1.5209949 -3.4848584 -345.07423 0 4900 -345.07424 -345.07424 -1.8723693 2.657903 1.0856298 -9.3606408 -345.07424 0 5000 -345.07425 -345.07425 1.3394408 2.1942372 2.4116094 -0.58752398 -345.07425 0 5100 -345.07425 -345.07425 -0.27745015 -0.48552411 -0.16490344 -0.1819229 -345.07425 0 5200 -345.07425 -345.07425 -0.15206843 -0.081939471 -0.037784357 -0.33648147 -345.07425 0 5300 -345.07425 -345.07425 0.0040811474 0.007533421 -0.0031515761 0.0078615974 -345.07425 0 5400 -345.07425 -345.07425 -0.14831641 -0.1425872 -0.1908141 -0.11154795 -345.07425 0 5500 -345.07425 -345.07425 0.07005134 -0.0070818334 -0.035784044 0.2530199 -345.07425 0 5600 -345.07425 -345.07425 0.030383387 0.12323428 0.14987982 -0.18196395 -345.07425 0 5657 -345.07425 -345.07425 0.0069863431 -6.1463094e-05 -0.0055493207 0.026569813 -345.07425 0 Loop time of 54.7979 on 1 procs for 2383 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.301898327 -345.074246103 -345.074246103 Force two-norm initial, final = 18.1202 4.42933e-05 Force max component initial, final = 14.6203 3.25732e-05 Final line search alpha, max atom move = 1 3.25732e-05 Iterations, force evaluations = 2383 4766 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 45.655 | 45.655 | 45.655 | 0.0 | 83.31 Neigh | 4.9063 | 4.9063 | 4.9063 | 0.0 | 8.95 Comm | 1.2567 | 1.2567 | 1.2567 | 0.0 | 2.29 Output | 0.058115 | 0.058115 | 0.058115 | 0.0 | 0.11 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 2.922 | | | 5.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5886 ave 5886 max 5886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 36054 ave 36054 max 36054 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 36054 Ave neighs/atom = 310.81 Neighbor list builds = 808 Dangerous builds = 469 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 5657 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5657 -344.73357 -344.73357 562.61701 -3087.1244 2572.9072 2202.0682 -344.73357 0 5700 -344.76759 -344.76759 31.714715 -15.34241 74.784575 35.701981 -344.76759 0 5800 -344.76902 -344.76902 -35.271005 -26.230219 -28.716416 -50.866381 -344.76902 0 5900 -344.76906 -344.76906 -2.394616 -4.2039782 -2.6166599 -0.36321005 -344.76906 0 6000 -344.76907 -344.76907 -0.25082315 -1.726928 0.7200997 0.2543588 -344.76907 0 6100 -344.76907 -344.76907 -0.33800798 -1.7676028 -1.7085638 2.4621426 -344.76907 0 6200 -344.76907 -344.76907 -0.082957116 -0.22418603 -0.13175737 0.10707205 -344.76907 0 6300 -344.76907 -344.76907 0.0013663133 0.095860198 0.042193767 -0.13395503 -344.76907 0 6400 -344.76907 -344.76907 0.0026182079 0.00447287 0.0040180832 -0.00063632959 -344.76907 0 6500 -344.76907 -344.76907 -1.0135325e-05 -5.506571e-06 -1.577149e-05 -9.1279141e-06 -344.76907 0 6600 -344.76907 -344.76907 -1.8927944e-07 -2.4351791e-07 -2.6567441e-07 -5.8646009e-08 -344.76907 0 6639 -344.76907 -344.76907 2.3169495e-08 -4.5585771e-09 5.6835886e-08 1.7231175e-08 -344.76907 0 Loop time of 21.4179 on 1 procs for 982 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -344.73357043 -344.769070615 -344.769070615 Force two-norm initial, final = 5.67811 7.35736e-11 Force max component initial, final = 3.78498 6.96046e-11 Final line search alpha, max atom move = 1 6.96046e-11 Iterations, force evaluations = 982 1964 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.923 | 18.923 | 18.923 | 0.0 | 88.35 Neigh | 0.93926 | 0.93926 | 0.93926 | 0.0 | 4.39 Comm | 0.4179 | 0.4179 | 0.4179 | 0.0 | 1.95 Output | 0.00037837 | 0.00037837 | 0.00037837 | 0.0 | 0.00 Modify | 0.0021069 | 0.0021069 | 0.0021069 | 0.0 | 0.01 Other | | 1.135 | | | 5.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5889 ave 5889 max 5889 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35846 ave 35846 max 35846 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35846 Ave neighs/atom = 309.017 Neighbor list builds = 135 Dangerous builds = 79 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 6639 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.41 | 3.41 | 3.41 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6639 -344.76887 -344.76887 0.37775577 -1.1240505 0.90473814 1.3525797 -344.76887 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: 5889 ave 5889 max 5889 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35846 ave 35846 max 35846 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35846 Ave neighs/atom = 309.017 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 : 6639 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6639 -344.76887 -344.76887 0.37775577 -1.1240505 0.90473814 1.3525797 -344.76887 0 6700 -344.76887 -344.76887 -0.069797791 -0.15704814 -0.068485607 0.016140377 -344.76887 0 6800 -344.76887 -344.76887 -0.065358727 0.057095387 0.0045827685 -0.25775434 -344.76887 0 6900 -344.76887 -344.76887 0.032960174 0.021436757 0.043461538 0.033982228 -344.76887 0 7000 -344.76887 -344.76887 2.004232e-05 0.00017623719 8.0696031e-05 -0.00019680626 -344.76887 0 7100 -344.76887 -344.76887 7.6394593e-08 -1.5618431e-07 -9.6270163e-08 4.8163825e-07 -344.76887 0 7200 -344.76887 -344.76887 -1.0522726e-07 -1.4229706e-07 -1.5996784e-07 -1.3416879e-08 -344.76887 0 7203 -344.76887 -344.76887 -3.0600745e-08 -2.9159943e-08 -3.6788594e-08 -2.5853697e-08 -344.76887 0 Loop time of 11.6561 on 1 procs for 564 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -344.768872293 -344.768872356 -344.768872356 Force two-norm initial, final = 0.00267795 7.13169e-11 Force max component initial, final = 0.0016591 4.51255e-11 Final line search alpha, max atom move = 1 4.51255e-11 Iterations, force evaluations = 564 1128 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.932 | 10.932 | 10.932 | 0.0 | 93.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13224 | 0.13224 | 0.13224 | 0.0 | 1.13 Output | 0.00022984 | 0.00022984 | 0.00022984 | 0.0 | 0.00 Modify | 0.0012252 | 0.0012252 | 0.0012252 | 0.0 | 0.01 Other | | 0.5904 | | | 5.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5889 ave 5889 max 5889 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35846 ave 35846 max 35846 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35846 Ave neighs/atom = 309.017 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 7203 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.41 | 3.41 | 3.41 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7203 -344.7688 -344.7688 0.17276816 -0.38437104 0.36650574 0.53616977 -344.7688 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: 5889 ave 5889 max 5889 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35846 ave 35846 max 35846 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35846 Ave neighs/atom = 309.017 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 : 7203 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7203 -344.7688 -344.7688 0.17276816 -0.38437104 0.36650574 0.53616977 -344.7688 0 7300 -344.7688 -344.7688 -0.0026565848 -0.028270146 0.042632621 -0.022332229 -344.7688 0 7400 -344.7688 -344.7688 -0.0014311427 -0.0025044121 -0.0031465857 0.0013575696 -344.7688 0 7500 -344.7688 -344.7688 0.000100507 0.00018568222 0.00026650395 -0.00015066518 -344.7688 0 7600 -344.7688 -344.7688 2.8518671e-07 3.3690852e-05 -1.6858258e-05 -1.5977035e-05 -344.7688 0 7653 -344.7688 -344.7688 7.8372037e-09 2.2803059e-08 1.7124633e-08 -1.6416081e-08 -344.7688 0 Loop time of 9.30018 on 1 procs for 450 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -344.768796215 -344.768796268 -344.768796268 Force two-norm initial, final = 0.00139416 4.24676e-11 Force max component initial, final = 0.000657675 2.79706e-11 Final line search alpha, max atom move = 1 2.79706e-11 Iterations, force evaluations = 450 900 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.5606 | 8.5606 | 8.5606 | 0.0 | 92.05 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1293 | 0.1293 | 0.1293 | 0.0 | 1.39 Output | 0.0001533 | 0.0001533 | 0.0001533 | 0.0 | 0.00 Modify | 0.00095701 | 0.00095701 | 0.00095701 | 0.0 | 0.01 Other | | 0.6092 | | | 6.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5889 ave 5889 max 5889 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35846 ave 35846 max 35846 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35846 Ave neighs/atom = 309.017 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 7653 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.41 | 3.41 | 3.41 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7653 -344.76884 -344.76884 -0.03228826 0.3553443 -0.17172292 -0.28048617 -344.76884 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: 5889 ave 5889 max 5889 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35846 ave 35846 max 35846 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35846 Ave neighs/atom = 309.017 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 : 7653 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7653 -344.76884 -344.76884 -0.03228826 0.3553443 -0.17172292 -0.28048617 -344.76884 0 7700 -344.76884 -344.76884 0.018028655 -0.11512646 0.10244167 0.066770755 -344.76884 0 7800 -344.76884 -344.76884 -0.0097713279 -0.0092853605 -0.02345326 0.0034246367 -344.76884 0 7900 -344.76884 -344.76884 0.00098165218 0.0051131288 0.0015765914 -0.0037447636 -344.76884 0 7928 -344.76884 -344.76884 0.0049423815 0.0041149559 0.0045787307 0.0061334578 -344.76884 0 Loop time of 5.73474 on 1 procs for 275 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -344.768842341 -344.768842393 -344.768842393 Force two-norm initial, final = 0.00118915 1.19908e-05 Force max component initial, final = 0.000435871 7.52341e-06 Final line search alpha, max atom move = 1 7.52341e-06 Iterations, force evaluations = 275 550 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.4251 | 5.4251 | 5.4251 | 0.0 | 94.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037424 | 0.037424 | 0.037424 | 0.0 | 0.65 Output | 0.00011683 | 0.00011683 | 0.00011683 | 0.0 | 0.00 Modify | 0.00058103 | 0.00058103 | 0.00058103 | 0.0 | 0.01 Other | | 0.2715 | | | 4.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5889 ave 5889 max 5889 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35846 ave 35846 max 35846 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35846 Ave neighs/atom = 309.017 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 7928 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.41 | 3.41 | 3.41 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7928 -344.7688 -344.7688 0.046774843 -0.26624041 0.15788992 0.24867501 -344.7688 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: 5889 ave 5889 max 5889 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35846 ave 35846 max 35846 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35846 Ave neighs/atom = 309.017 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 : 7928 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7928 -344.7688 -344.7688 0.046774843 -0.26624041 0.15788992 0.24867501 -344.7688 0 8000 -344.7688 -344.7688 -0.001338049 -0.0046368029 0.0015112791 -0.00088862336 -344.7688 0 8100 -344.7688 -344.7688 3.6930935e-05 0.00023001261 -0.00023134878 0.00011212898 -344.7688 0 8200 -344.7688 -344.7688 1.3582792e-05 8.5845022e-06 2.0403329e-05 1.1760545e-05 -344.7688 0 8300 -344.7688 -344.7688 -7.6548774e-09 -6.5626595e-09 -1.9416262e-08 3.014289e-09 -344.7688 0 8370 -344.7688 -344.7688 1.3006921e-07 1.2102604e-07 3.1800614e-08 2.3738099e-07 -344.7688 0 Loop time of 9.1906 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 = -344.768804041 -344.768804054 -344.768804054 Force two-norm initial, final = 0.0007119 3.32312e-10 Force max component initial, final = 0.000326575 2.91176e-10 Final line search alpha, max atom move = 1 2.91176e-10 Iterations, force evaluations = 442 884 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.5488 | 8.5488 | 8.5488 | 0.0 | 93.02 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10895 | 0.10895 | 0.10895 | 0.0 | 1.19 Output | 0.00019503 | 0.00019503 | 0.00019503 | 0.0 | 0.00 Modify | 0.00091314 | 0.00091314 | 0.00091314 | 0.0 | 0.01 Other | | 0.5317 | | | 5.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5889 ave 5889 max 5889 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35846 ave 35846 max 35846 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35846 Ave neighs/atom = 309.017 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 8370 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.41 | 3.41 | 3.41 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8370 -344.7688 -344.7688 -0.0094321677 -0.085426973 0.018753086 0.038377384 -344.7688 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: 5889 ave 5889 max 5889 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35846 ave 35846 max 35846 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35846 Ave neighs/atom = 309.017 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 : 8370 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8370 -344.7688 -344.7688 -0.0094321677 -0.085426973 0.018753086 0.038377384 -344.7688 0 8400 -344.7688 -344.7688 0.023783527 0.023541998 0.021405163 0.026403419 -344.7688 0 8500 -344.7688 -344.7688 -0.0003795626 -0.00036239619 -0.00037295854 -0.00040333309 -344.7688 0 8600 -344.7688 -344.7688 -2.2099217e-07 -2.3092367e-05 -2.8312924e-06 2.5260683e-05 -344.7688 0 8700 -344.7688 -344.7688 1.2387976e-08 -1.9945716e-07 -7.6526276e-08 3.1314736e-07 -344.7688 0 8800 -344.7688 -344.7688 8.8277497e-08 5.7820641e-08 -6.8208305e-08 2.7522016e-07 -344.7688 0 8900 -344.7688 -344.7688 2.2511417e-10 -2.0155816e-08 1.304282e-08 7.7883389e-09 -344.7688 0 8924 -344.7688 -344.7688 -1.332978e-09 -4.4499291e-10 -8.672479e-09 5.118538e-09 -344.7688 0 Loop time of 11.3912 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 = -344.768796255 -344.768796268 -344.768796268 Force two-norm initial, final = 0.000525914 1.28434e-11 Force max component initial, final = 0.000186702 1.06378e-11 Final line search alpha, max atom move = 1 1.06378e-11 Iterations, force evaluations = 554 1108 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.307 | 10.307 | 10.307 | 0.0 | 90.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.22526 | 0.22526 | 0.22526 | 0.0 | 1.98 Output | 0.00025487 | 0.00025487 | 0.00025487 | 0.0 | 0.00 Modify | 0.0011179 | 0.0011179 | 0.0011179 | 0.0 | 0.01 Other | | 0.8578 | | | 7.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5889 ave 5889 max 5889 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35846 ave 35846 max 35846 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35846 Ave neighs/atom = 309.017 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 8924 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.41 | 3.41 | 3.41 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8924 -344.76882 -344.76882 -0.060697112 0.099502201 -0.11580276 -0.16579077 -344.76882 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: 5889 ave 5889 max 5889 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35846 ave 35846 max 35846 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35846 Ave neighs/atom = 309.017 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 : 8924 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8924 -344.76882 -344.76882 -0.060697112 0.099502201 -0.11580276 -0.16579077 -344.76882 0 9000 -344.76882 -344.76882 0.0066452852 -0.021048119 0.06053213 -0.019548156 -344.76882 0 9100 -344.76882 -344.76882 0.023674011 0.03581799 0.012455726 0.022748317 -344.76882 0 9200 -344.76882 -344.76882 0.00053314442 0.00030753513 0.00076829943 0.00052359869 -344.76882 0 9300 -344.76882 -344.76882 -2.3512814e-07 5.9717388e-06 5.2303846e-06 -1.1907508e-05 -344.76882 0 9378 -344.76882 -344.76882 -5.2505242e-08 -1.6636805e-07 2.4147907e-08 -1.529558e-08 -344.76882 0 Loop time of 9.42798 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 = -344.768819024 -344.768819037 -344.768819037 Force two-norm initial, final = 0.000585171 2.07846e-10 Force max component initial, final = 0.000203362 2.0407e-10 Final line search alpha, max atom move = 1 2.0407e-10 Iterations, force evaluations = 454 908 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.9382 | 8.9382 | 8.9382 | 0.0 | 94.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12587 | 0.12587 | 0.12587 | 0.0 | 1.34 Output | 0.0001781 | 0.0001781 | 0.0001781 | 0.0 | 0.00 Modify | 0.00095224 | 0.00095224 | 0.00095224 | 0.0 | 0.01 Other | | 0.3628 | | | 3.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5889 ave 5889 max 5889 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35846 ave 35846 max 35846 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35846 Ave neighs/atom = 309.017 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 9378 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.41 | 3.41 | 3.41 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9378 -344.7688 -344.7688 0.036770603 -0.07292213 0.074763684 0.10847025 -344.7688 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: 5889 ave 5889 max 5889 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35846 ave 35846 max 35846 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35846 Ave neighs/atom = 309.017 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 : 9378 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9378 -344.7688 -344.7688 0.036770603 -0.07292213 0.074763684 0.10847025 -344.7688 0 9400 -344.7688 -344.7688 0.072062614 0.14056717 -0.0059290964 0.081549765 -344.7688 0 9500 -344.7688 -344.7688 -0.00015235124 -0.00012747456 -9.7307509e-05 -0.00023227164 -344.7688 0 9600 -344.7688 -344.7688 -2.0339535e-08 -1.1445222e-07 7.0976933e-08 -1.7543319e-08 -344.7688 0 9700 -344.7688 -344.7688 8.4226169e-10 1.6257283e-09 -2.806786e-09 3.7078428e-09 -344.7688 0 9706 -344.7688 -344.7688 -4.5917238e-09 -5.7800109e-09 -5.1144635e-09 -2.8806968e-09 -344.7688 0 Loop time of 6.82258 on 1 procs for 328 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -344.76880383 -344.768803833 -344.768803833 Force two-norm initial, final = 0.000318181 1.32584e-11 Force max component initial, final = 0.000133051 7.08986e-12 Final line search alpha, max atom move = 1 7.08986e-12 Iterations, force evaluations = 328 656 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.3811 | 6.3811 | 6.3811 | 0.0 | 93.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.081171 | 0.081171 | 0.081171 | 0.0 | 1.19 Output | 0.0001359 | 0.0001359 | 0.0001359 | 0.0 | 0.00 Modify | 0.0006578 | 0.0006578 | 0.0006578 | 0.0 | 0.01 Other | | 0.3595 | | | 5.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5889 ave 5889 max 5889 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35846 ave 35846 max 35846 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35846 Ave neighs/atom = 309.017 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 9706 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.41 | 3.41 | 3.41 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9706 -344.7688 -344.7688 0.023954704 -0.026689399 0.041124463 0.057429049 -344.7688 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: 5889 ave 5889 max 5889 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35846 ave 35846 max 35846 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35846 Ave neighs/atom = 309.017 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 : 9706 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9706 -344.7688 -344.7688 0.023954704 -0.026689399 0.041124463 0.057429049 -344.7688 0 9800 -344.7688 -344.7688 0.0020437983 -0.0013318717 0.018941524 -0.011478258 -344.7688 0 9900 -344.7688 -344.7688 2.1065307e-05 5.2880767e-05 1.9517547e-05 -9.2023934e-06 -344.7688 0 9991 -344.7688 -344.7688 -1.1325237e-06 -4.3517575e-07 -2.0634905e-06 -8.9890482e-07 -344.7688 0 Loop time of 5.92329 on 1 procs for 285 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -344.768796265 -344.768796268 -344.768796268 Force two-norm initial, final = 0.000273185 2.91454e-09 Force max component initial, final = 9.76504e-05 2.53111e-09 Final line search alpha, max atom move = 1 2.53111e-09 Iterations, force evaluations = 285 570 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.44 | 5.44 | 5.44 | 0.0 | 91.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.099 | 0.099 | 0.099 | 0.0 | 1.67 Output | 7.2002e-05 | 7.2002e-05 | 7.2002e-05 | 0.0 | 0.00 Modify | 0.00058627 | 0.00058627 | 0.00058627 | 0.0 | 0.01 Other | | 0.3836 | | | 6.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5889 ave 5889 max 5889 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35846 ave 35846 max 35846 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35846 Ave neighs/atom = 309.017 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 9991 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.41 | 3.41 | 3.41 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9991 -344.7688 -344.7688 0.011137105 0.019542911 0.0074831299 0.0063852749 -344.7688 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: 5889 ave 5889 max 5889 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35846 ave 35846 max 35846 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35846 Ave neighs/atom = 309.017 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 : 9991 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9991 -344.7688 -344.7688 0.011137105 0.019542911 0.0074831299 0.0063852749 -344.7688 0 10000 -344.7688 -344.7688 -0.24656443 -0.2996438 -0.24305058 -0.19699891 -344.7688 0 10100 -344.7688 -344.7688 -0.00084705651 -0.00012487479 -0.0017048096 -0.0007114851 -344.7688 0 10200 -344.7688 -344.7688 1.3329826e-08 -3.2659401e-07 1.2564094e-06 -8.8982596e-07 -344.7688 0 10300 -344.7688 -344.7688 -1.3953337e-08 1.9368692e-08 -3.4941015e-08 -2.6287688e-08 -344.7688 0 10355 -344.7688 -344.7688 -9.3317214e-11 3.2469091e-09 -1.2447553e-08 8.9206925e-09 -344.7688 0 Loop time of 7.52765 on 1 procs for 364 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -344.768796339 -344.768796342 -344.768796342 Force two-norm initial, final = 0.000257637 2.04966e-11 Force max component initial, final = 9.11099e-05 1.52684e-11 Final line search alpha, max atom move = 1 1.52684e-11 Iterations, force evaluations = 364 728 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.1099 | 7.1099 | 7.1099 | 0.0 | 94.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.095779 | 0.095779 | 0.095779 | 0.0 | 1.27 Output | 0.00015187 | 0.00015187 | 0.00015187 | 0.0 | 0.00 Modify | 0.00074983 | 0.00074983 | 0.00074983 | 0.0 | 0.01 Other | | 0.3211 | | | 4.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5889 ave 5889 max 5889 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35846 ave 35846 max 35846 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35846 Ave neighs/atom = 309.017 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 10355 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.41 | 3.41 | 3.41 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10355 -344.7688 -344.7688 -0.0039635869 -0.015564236 0.0004728196 0.0032006553 -344.7688 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: 5889 ave 5889 max 5889 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35846 ave 35846 max 35846 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35846 Ave neighs/atom = 309.017 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 : 10355 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10355 -344.7688 -344.7688 -0.0039635869 -0.015564236 0.0004728196 0.0032006553 -344.7688 0 10400 -344.7688 -344.7688 0.0051592914 -0.00038394203 0.0043520745 0.011509742 -344.7688 0 10500 -344.7688 -344.7688 1.198988e-05 1.262132e-05 6.4612685e-06 1.6887051e-05 -344.7688 0 10600 -344.7688 -344.7688 -4.0447456e-07 3.7774011e-07 -1.8320047e-06 2.408409e-07 -344.7688 0 10700 -344.7688 -344.7688 -1.6837965e-09 -2.8787115e-09 -1.2261973e-10 -2.0500582e-09 -344.7688 0 10744 -344.7688 -344.7688 -6.0048039e-09 -1.0419407e-08 -1.717198e-09 -5.8778068e-09 -344.7688 0 Loop time of 8.06702 on 1 procs for 389 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -344.768795349 -344.76879535 -344.76879535 Force two-norm initial, final = 0.000129601 1.60414e-11 Force max component initial, final = 4.58559e-05 1.27806e-11 Final line search alpha, max atom move = 1 1.27806e-11 Iterations, force evaluations = 389 778 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.4643 | 7.4643 | 7.4643 | 0.0 | 92.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14196 | 0.14196 | 0.14196 | 0.0 | 1.76 Output | 0.00016594 | 0.00016594 | 0.00016594 | 0.0 | 0.00 Modify | 0.0008049 | 0.0008049 | 0.0008049 | 0.0 | 0.01 Other | | 0.4598 | | | 5.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5889 ave 5889 max 5889 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35846 ave 35846 max 35846 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35846 Ave neighs/atom = 309.017 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) = 3.41 | 3.41 | 3.41 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10744 -344.7688 -344.7688 -0.00716773 -0.0040060896 -0.0079369762 -0.0095601243 -344.7688 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: 5889 ave 5889 max 5889 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35846 ave 35846 max 35846 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35846 Ave neighs/atom = 309.017 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) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10744 -344.7688 -344.7688 -0.00716773 -0.0040060896 -0.0079369762 -0.0095601243 -344.7688 0 10800 -344.7688 -344.7688 -0.0029361374 -0.00078803178 -0.03205757 0.024037189 -344.7688 0 10900 -344.7688 -344.7688 -2.7736101e-06 -1.450183e-06 1.0504153e-05 -1.7374801e-05 -344.7688 0 10969 -344.7688 -344.7688 4.9224213e-08 1.103551e-07 -5.9923172e-09 4.3309854e-08 -344.7688 0 Loop time of 4.6656 on 1 procs for 225 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 = -344.768796268 -344.768796268 -344.768796268 Force two-norm initial, final = 0.000129148 3.01935e-10 Force max component initial, final = 4.63707e-05 1.35363e-10 Final line search alpha, max atom move = 1 1.35363e-10 Iterations, force evaluations = 225 450 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.2261 | 4.2261 | 4.2261 | 0.0 | 90.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12382 | 0.12382 | 0.12382 | 0.0 | 2.65 Output | 7.7009e-05 | 7.7009e-05 | 7.7009e-05 | 0.0 | 0.00 Modify | 0.00050235 | 0.00050235 | 0.00050235 | 0.0 | 0.01 Other | | 0.3151 | | | 6.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5889 ave 5889 max 5889 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35846 ave 35846 max 35846 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35846 Ave neighs/atom = 309.017 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 10969 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.41 | 3.41 | 3.41 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10969 -344.7688 -344.7688 0.0039852948 0.00055500557 0.0050223402 0.0063785387 -344.7688 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: 5889 ave 5889 max 5889 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35846 ave 35846 max 35846 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35846 Ave neighs/atom = 309.017 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 : 10969 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10969 -344.7688 -344.7688 0.0039852948 0.00055500557 0.0050223402 0.0063785387 -344.7688 0 11000 -344.7688 -344.7688 0.0087342514 0.0093542273 0.01129007 0.0055584573 -344.7688 0 11100 -344.7688 -344.7688 2.2949377e-06 5.7590344e-06 4.5416405e-06 -3.4158618e-06 -344.7688 0 11170 -344.7688 -344.7688 -2.589186e-07 7.5732633e-09 -3.4529973e-07 -4.3902933e-07 -344.7688 0 Loop time of 4.14355 on 1 procs for 201 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -344.76879557 -344.768795571 -344.768795571 Force two-norm initial, final = 6.48648e-05 6.86808e-10 Force max component initial, final = 2.33903e-05 5.38521e-10 Final line search alpha, max atom move = 1 5.38521e-10 Iterations, force evaluations = 201 402 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.8166 | 3.8166 | 3.8166 | 0.0 | 92.11 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.053037 | 0.053037 | 0.053037 | 0.0 | 1.28 Output | 7.1049e-05 | 7.1049e-05 | 7.1049e-05 | 0.0 | 0.00 Modify | 0.00039911 | 0.00039911 | 0.00039911 | 0.0 | 0.01 Other | | 0.2735 | | | 6.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5889 ave 5889 max 5889 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35846 ave 35846 max 35846 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35846 Ave neighs/atom = 309.017 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 11170 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.41 | 3.41 | 3.41 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11170 -344.7688 -344.7688 0.003183953 0.0034444467 0.0029195483 0.0031878641 -344.7688 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: 5889 ave 5889 max 5889 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35846 ave 35846 max 35846 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35846 Ave neighs/atom = 309.017 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 : 11170 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11170 -344.7688 -344.7688 0.003183953 0.0034444467 0.0029195483 0.0031878641 -344.7688 0 11200 -344.7688 -344.7688 -0.0026822827 -0.0076598473 0.0069487078 -0.0073357086 -344.7688 0 11300 -344.7688 -344.7688 -5.3542243e-07 9.0474428e-06 1.8026775e-06 -1.2456388e-05 -344.7688 0 11400 -344.7688 -344.7688 4.6970131e-08 1.78965e-08 3.7273923e-08 8.573997e-08 -344.7688 0 11405 -344.7688 -344.7688 -3.5725541e-09 -4.4294054e-09 1.2402778e-08 -1.8691035e-08 -344.7688 0 Loop time of 4.83625 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 = -344.76879535 -344.76879535 -344.76879535 Force two-norm initial, final = 6.44226e-05 4.637e-11 Force max component initial, final = 2.29815e-05 2.29267e-11 Final line search alpha, max atom move = 1 2.29267e-11 Iterations, force evaluations = 235 470 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.443 | 4.443 | 4.443 | 0.0 | 91.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.091876 | 0.091876 | 0.091876 | 0.0 | 1.90 Output | 0.000108 | 0.000108 | 0.000108 | 0.0 | 0.00 Modify | 0.00049615 | 0.00049615 | 0.00049615 | 0.0 | 0.01 Other | | 0.3008 | | | 6.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5889 ave 5889 max 5889 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35846 ave 35846 max 35846 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35846 Ave neighs/atom = 309.017 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 11405 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.41 | 3.41 | 3.41 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11405 -344.7688 -344.7688 0.0023831726 0.0063339749 0.00081745369 -1.9107785e-06 -344.7688 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: 5889 ave 5889 max 5889 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35846 ave 35846 max 35846 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35846 Ave neighs/atom = 309.017 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 : 11405 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11405 -344.7688 -344.7688 0.0023831726 0.0063339749 0.00081745369 -1.9107785e-06 -344.7688 0 11500 -344.7688 -344.7688 -0.00084991324 -0.00060451037 -0.0024623359 0.00051710652 -344.7688 0 11600 -344.7688 -344.7688 -1.6491788e-07 -1.4773612e-07 -4.2472639e-07 7.7708865e-08 -344.7688 0 11628 -344.7688 -344.7688 4.9109902e-08 4.7662053e-08 6.8228931e-08 3.1438723e-08 -344.7688 0 Loop time of 4.56778 on 1 procs for 223 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -344.768795607 -344.768795607 -344.768795607 Force two-norm initial, final = 6.45356e-05 1.70612e-10 Force max component initial, final = 2.2723e-05 8.36908e-11 Final line search alpha, max atom move = 1 8.36908e-11 Iterations, force evaluations = 223 446 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.227 | 4.227 | 4.227 | 0.0 | 92.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.086965 | 0.086965 | 0.086965 | 0.0 | 1.90 Output | 8.2016e-05 | 8.2016e-05 | 8.2016e-05 | 0.0 | 0.00 Modify | 0.00047803 | 0.00047803 | 0.00047803 | 0.0 | 0.01 Other | | 0.2533 | | | 5.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5889 ave 5889 max 5889 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35846 ave 35846 max 35846 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35846 Ave neighs/atom = 309.017 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 11628 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.41 | 3.41 | 3.41 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11628 -344.7688 -344.7688 -0.0010911933 -0.0035289773 -0.00014518813 0.00040058564 -344.7688 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: 5889 ave 5889 max 5889 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35846 ave 35846 max 35846 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35846 Ave neighs/atom = 309.017 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 : 11628 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11628 -344.7688 -344.7688 -0.0010911933 -0.0035289773 -0.00014518813 0.00040058564 -344.7688 0 11700 -344.7688 -344.7688 -9.3724683e-06 -8.0821296e-05 -4.933498e-05 0.00010203887 -344.7688 0 11745 -344.7688 -344.7688 6.0082543e-06 8.1429502e-06 1.4752597e-05 -4.8707846e-06 -344.7688 0 Loop time of 2.42054 on 1 procs for 117 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -344.768795419 -344.768795419 -344.768795419 Force two-norm initial, final = 3.23254e-05 2.16801e-08 Force max component initial, final = 1.14128e-05 1.80958e-08 Final line search alpha, max atom move = 1 1.80958e-08 Iterations, force evaluations = 117 234 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2772 | 2.2772 | 2.2772 | 0.0 | 94.08 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.027472 | 0.027472 | 0.027472 | 0.0 | 1.13 Output | 4.8161e-05 | 4.8161e-05 | 4.8161e-05 | 0.0 | 0.00 Modify | 0.00025153 | 0.00025153 | 0.00025153 | 0.0 | 0.01 Other | | 0.1156 | | | 4.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5889 ave 5889 max 5889 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35846 ave 35846 max 35846 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35846 Ave neighs/atom = 309.017 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 11745 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.41 | 3.41 | 3.41 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11745 -344.7688 -344.7688 -0.001285493 -0.0027984972 -0.00065611692 -0.00040186494 -344.7688 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: 5889 ave 5889 max 5889 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35846 ave 35846 max 35846 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35846 Ave neighs/atom = 309.017 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 : 11745 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11745 -344.7688 -344.7688 -0.001285493 -0.0027984972 -0.00065611692 -0.00040186494 -344.7688 0 11800 -344.7688 -344.7688 0.00029147044 0.00092362704 -0.00069228421 0.00064306847 -344.7688 0 11900 -344.7688 -344.7688 1.3922082e-07 1.4693042e-07 1.4404578e-07 1.2668625e-07 -344.7688 0 12000 -344.7688 -344.7688 -7.3523946e-10 -3.9332431e-10 3.8030302e-10 -2.1926971e-09 -344.7688 0 12004 -344.7688 -344.7688 -1.1141908e-09 -5.1186623e-09 1.2658255e-09 5.1026448e-10 -344.7688 0 Loop time of 5.33928 on 1 procs for 259 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -344.76879535 -344.76879535 -344.76879535 Force two-norm initial, final = 3.2226e-05 1.16496e-11 Force max component initial, final = 1.13373e-05 6.27864e-12 Final line search alpha, max atom move = 1 6.27864e-12 Iterations, force evaluations = 259 518 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.0051 | 5.0051 | 5.0051 | 0.0 | 93.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.07299 | 0.07299 | 0.07299 | 0.0 | 1.37 Output | 0.00010705 | 0.00010705 | 0.00010705 | 0.0 | 0.00 Modify | 0.00054693 | 0.00054693 | 0.00054693 | 0.0 | 0.01 Other | | 0.2605 | | | 4.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5889 ave 5889 max 5889 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35846 ave 35846 max 35846 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35846 Ave neighs/atom = 309.017 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 12004 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.41 | 3.41 | 3.41 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12004 -344.7688 -344.7688 -0.0014917613 -0.0020842603 -0.0011964814 -0.0011945423 -344.7688 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: 5889 ave 5889 max 5889 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35846 ave 35846 max 35846 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35846 Ave neighs/atom = 309.017 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 : 12004 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12004 -344.7688 -344.7688 -0.0014917613 -0.0020842603 -0.0011964814 -0.0011945423 -344.7688 0 12100 -344.7688 -344.7688 3.4204716e-08 -5.2405327e-07 7.3192219e-07 -1.0525477e-07 -344.7688 0 12158 -344.7688 -344.7688 -2.6624395e-08 3.4468336e-08 -4.7612309e-09 -1.0958029e-07 -344.7688 0 Loop time of 3.18319 on 1 procs for 154 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -344.768795401 -344.768795401 -344.768795401 Force two-norm initial, final = 3.21994e-05 2.40532e-10 Force max component initial, final = 1.14395e-05 1.34413e-10 Final line search alpha, max atom move = 1 1.34413e-10 Iterations, force evaluations = 154 308 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.0305 | 3.0305 | 3.0305 | 0.0 | 95.20 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.029793 | 0.029793 | 0.029793 | 0.0 | 0.94 Output | 3.6955e-05 | 3.6955e-05 | 3.6955e-05 | 0.0 | 0.00 Modify | 0.00033045 | 0.00033045 | 0.00033045 | 0.0 | 0.01 Other | | 0.1225 | | | 3.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5889 ave 5889 max 5889 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35846 ave 35846 max 35846 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35846 Ave neighs/atom = 309.017 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 12158 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.41 | 3.41 | 3.41 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12158 -344.7688 -344.7688 0.00077093995 0.00095165321 0.0006641026 0.00069706403 -344.7688 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: 5889 ave 5889 max 5889 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35846 ave 35846 max 35846 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35846 Ave neighs/atom = 309.017 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 : 12158 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12158 -344.7688 -344.7688 0.00077093995 0.00095165321 0.0006641026 0.00069706403 -344.7688 0 12200 -344.7688 -344.7688 -0.00010075444 0.0015077808 -0.0033411445 0.0015311004 -344.7688 0 12300 -344.7688 -344.7688 1.894405e-06 7.6745744e-07 2.5621437e-06 2.3536139e-06 -344.7688 0 12400 -344.7688 -344.7688 -7.1575477e-10 1.5084262e-09 -1.0606975e-08 6.9512849e-09 -344.7688 0 12500 -344.7688 -344.7688 1.2173361e-08 2.0387618e-08 1.2039046e-08 4.0934185e-09 -344.7688 0 12529 -344.7688 -344.7688 4.6922725e-09 7.9758961e-09 4.2694403e-09 1.8314811e-09 -344.7688 0 Loop time of 7.60155 on 1 procs for 371 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -344.768795361 -344.768795361 -344.768795361 Force two-norm initial, final = 1.61016e-05 1.23329e-11 Force max component initial, final = 5.73256e-06 9.78337e-12 Final line search alpha, max atom move = 1 9.78337e-12 Iterations, force evaluations = 371 742 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.9055 | 6.9055 | 6.9055 | 0.0 | 90.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14504 | 0.14504 | 0.14504 | 0.0 | 1.91 Output | 0.00014377 | 0.00014377 | 0.00014377 | 0.0 | 0.00 Modify | 0.0211 | 0.0211 | 0.0211 | 0.0 | 0.28 Other | | 0.5298 | | | 6.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5889 ave 5889 max 5889 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35846 ave 35846 max 35846 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35846 Ave neighs/atom = 309.017 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 12529 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.41 | 3.41 | 3.41 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12529 -344.7688 -344.7688 0.00072090646 0.0011322231 0.00053270809 0.0004977882 -344.7688 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: 5889 ave 5889 max 5889 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35846 ave 35846 max 35846 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35846 Ave neighs/atom = 309.017 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 : 12529 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12529 -344.7688 -344.7688 0.00072090646 0.0011322231 0.00053270809 0.0004977882 -344.7688 0 12600 -344.7688 -344.7688 -0.00010190599 0.00047092128 0.00057037898 -0.0013470182 -344.7688 0 12700 -344.7688 -344.7688 -2.2008128e-09 2.8481837e-09 1.1858941e-07 -1.2804003e-07 -344.7688 0 12715 -344.7688 -344.7688 4.7412304e-08 6.2270768e-08 1.3761901e-07 -5.7652866e-08 -344.7688 0 Loop time of 3.85503 on 1 procs for 186 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -344.76879535 -344.76879535 -344.76879535 Force two-norm initial, final = 1.61e-05 2.03749e-10 Force max component initial, final = 5.707e-06 1.68806e-10 Final line search alpha, max atom move = 1 1.68806e-10 Iterations, force evaluations = 186 372 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.5516 | 3.5516 | 3.5516 | 0.0 | 92.13 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.088819 | 0.088819 | 0.088819 | 0.0 | 2.30 Output | 7.2002e-05 | 7.2002e-05 | 7.2002e-05 | 0.0 | 0.00 Modify | 0.00039673 | 0.00039673 | 0.00039673 | 0.0 | 0.01 Other | | 0.2142 | | | 5.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5889 ave 5889 max 5889 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35846 ave 35846 max 35846 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35846 Ave neighs/atom = 309.017 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 12715 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.41 | 3.41 | 3.41 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12715 -344.7688 -344.7688 0.00067088446 0.0013128736 0.00040143832 0.00029834142 -344.7688 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: 5889 ave 5889 max 5889 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35846 ave 35846 max 35846 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35846 Ave neighs/atom = 309.017 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 12715 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12715 -344.7688 -344.7688 0.00067088446 0.0013128736 0.00040143832 0.00029834142 -344.7688 0 12774 -344.7688 -344.7688 5.7214474e-05 0.0012358959 0.00091387315 -0.0019781256 -344.7688 0 Loop time of 1.24289 on 1 procs for 59 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -344.76879537 -344.76879537 -344.76879537 Force two-norm initial, final = 1.61071e-05 3.11397e-06 Force max component initial, final = 5.68146e-06 2.4264e-06 Final line search alpha, max atom move = 1 2.4264e-06 Iterations, force evaluations = 59 118 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1668 | 1.1668 | 1.1668 | 0.0 | 93.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024054 | 0.024054 | 0.024054 | 0.0 | 1.94 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0.00013018 | 0.00013018 | 0.00013018 | 0.0 | 0.01 Other | | 0.05193 | | | 4.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5889 ave 5889 max 5889 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35846 ave 35846 max 35846 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35846 Ave neighs/atom = 309.017 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 12774 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.41 | 3.41 | 3.41 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12774 -344.7688 -344.7688 -0.00027193265 0.00055686344 0.00072968899 -0.0021023504 -344.7688 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: 5889 ave 5889 max 5889 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35846 ave 35846 max 35846 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35846 Ave neighs/atom = 309.017 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 : 12774 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12774 -344.7688 -344.7688 -0.00027193265 0.00055686344 0.00072968899 -0.0021023504 -344.7688 0 12800 -344.7688 -344.7688 2.5890044e-06 2.083609e-06 2.9637472e-05 -2.3954068e-05 -344.7688 0 12900 -344.7688 -344.7688 5.223379e-07 5.6686099e-07 5.123435e-07 4.8780922e-07 -344.7688 0 12944 -344.7688 -344.7688 -1.8182194e-08 -1.7740841e-08 1.0886813e-07 -1.4567387e-07 -344.7688 0 Loop time of 3.52453 on 1 procs for 170 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -344.768795356 -344.768795356 -344.768795356 Force two-norm initial, final = 8.51171e-06 2.25903e-10 Force max component initial, final = 2.84325e-06 1.78686e-10 Final line search alpha, max atom move = 1 1.78686e-10 Iterations, force evaluations = 170 340 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.286 | 3.286 | 3.286 | 0.0 | 93.23 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.071555 | 0.071555 | 0.071555 | 0.0 | 2.03 Output | 6.3896e-05 | 6.3896e-05 | 6.3896e-05 | 0.0 | 0.00 Modify | 0.00036645 | 0.00036645 | 0.00036645 | 0.0 | 0.01 Other | | 0.1665 | | | 4.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5889 ave 5889 max 5889 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35846 ave 35846 max 35846 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35846 Ave neighs/atom = 309.017 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 12944 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.41 | 3.41 | 3.41 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12944 -344.7688 -344.7688 -0.00034168121 -0.00063390151 -0.00021692572 -0.00017421639 -344.7688 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: 5889 ave 5889 max 5889 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35846 ave 35846 max 35846 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35846 Ave neighs/atom = 309.017 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 : 12944 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12944 -344.7688 -344.7688 -0.00034168121 -0.00063390151 -0.00021692572 -0.00017421639 -344.7688 0 13000 -344.7688 -344.7688 7.6083323e-06 0.00077912485 0.00041537621 -0.0011716761 -344.7688 0 13100 -344.7688 -344.7688 9.4705249e-09 -8.2127474e-08 1.1632905e-07 -5.7899991e-09 -344.7688 0 13121 -344.7688 -344.7688 4.8243751e-08 5.2183135e-08 1.3482712e-07 -4.2279005e-08 -344.7688 0 Loop time of 3.68916 on 1 procs for 177 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -344.76879535 -344.76879535 -344.76879535 Force two-norm initial, final = 8.05223e-06 1.87625e-10 Force max component initial, final = 2.84391e-06 1.65381e-10 Final line search alpha, max atom move = 1 1.65381e-10 Iterations, force evaluations = 177 354 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.3871 | 3.3871 | 3.3871 | 0.0 | 91.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14958 | 0.14958 | 0.14958 | 0.0 | 4.05 Output | 7.1287e-05 | 7.1287e-05 | 7.1287e-05 | 0.0 | 0.00 Modify | 0.0003655 | 0.0003655 | 0.0003655 | 0.0 | 0.01 Other | | 0.1521 | | | 4.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5889 ave 5889 max 5889 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35846 ave 35846 max 35846 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35846 Ave neighs/atom = 309.017 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 13121 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.41 | 3.41 | 3.41 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 13121 -344.7688 -344.7688 -0.00035413099 -0.00058868265 -0.00024975056 -0.00022395977 -344.7688 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: 5889 ave 5889 max 5889 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35846 ave 35846 max 35846 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35846 Ave neighs/atom = 309.017 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 : 13121 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 13121 -344.7688 -344.7688 -0.00035413099 -0.00058868265 -0.00024975056 -0.00022395977 -344.7688 0 13200 -344.7688 -344.7688 -5.6578404e-06 -2.6184921e-06 -7.927933e-07 -1.3562236e-05 -344.7688 0 13300 -344.7688 -344.7688 5.0311231e-09 1.4803044e-08 -1.5362986e-08 1.5653312e-08 -344.7688 0 13305 -344.7688 -344.7688 1.9126524e-09 4.632957e-09 4.1201453e-09 -3.0151449e-09 -344.7688 0 Loop time of 3.82032 on 1 procs for 184 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 = -344.768795352 -344.768795352 -344.768795352 Force two-norm initial, final = 8.05045e-06 1.39838e-11 Force max component initial, final = 2.8503e-06 5.68286e-12 Final line search alpha, max atom move = 1 5.68286e-12 Iterations, force evaluations = 184 368 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.6353 | 3.6353 | 3.6353 | 0.0 | 95.16 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.052125 | 0.052125 | 0.052125 | 0.0 | 1.36 Output | 7.6771e-05 | 7.6771e-05 | 7.6771e-05 | 0.0 | 0.00 Modify | 0.00038576 | 0.00038576 | 0.00038576 | 0.0 | 0.01 Other | | 0.1324 | | | 3.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5889 ave 5889 max 5889 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35846 ave 35846 max 35846 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35846 Ave neighs/atom = 309.017 Neighbor list builds = 0 Dangerous builds = 0 Total wall time: 0:04:53 LAMMPS (11 Aug 2017) Lattice spacing in x,y,z = 4.07541 4.07541 4.07541 Created orthogonal box = (0 0 0) to (4.99134 2.88175 136.47) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 6.65511 5.7635 7.05881 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 = 10.667 ghost atom cutoff = 10.667 binsize = 5.33348, bins = 1 1 26 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) = 4.409 | 4.409 | 4.409 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 0 -343.3253 -343.3253 2775.905 -1882.7351 -1882.7351 12093.185 -343.3253 0 100 -344.15279 -344.15279 -80.155863 88.147194 -426.05769 97.442904 -344.15279 0 200 -344.16078 -344.16078 71.484543 48.023268 91.443861 74.9865 -344.16078 0 300 -344.1662 -344.1662 107.68141 107.90306 136.26151 78.879649 -344.1662 0 400 -344.68459 -344.68459 1510.5027 3697.6446 -3520.1998 4354.0635 -344.68459 0 500 -344.94814 -344.94814 -568.77034 -966.99762 -455.79633 -283.51708 -344.94814 0 600 -345.01955 -345.01955 234.2916 697.56818 203.09941 -197.79279 -345.01955 0 700 -345.04207 -345.04207 86.520502 197.23811 -16.495687 78.819081 -345.04207 0 800 -345.05649 -345.05649 45.706203 28.919412 -9.2392933 117.43849 -345.05649 0 900 -345.06736 -345.06736 271.01299 248.4261 593.05606 -28.443197 -345.06736 0 1000 -345.07067 -345.07067 11.168427 97.7877 -45.634317 -18.648102 -345.07067 0 1100 -345.07313 -345.07313 -10.971171 28.355855 -12.107437 -49.16193 -345.07313 0 1200 -345.07684 -345.07684 -870.66985 -594.80085 -932.84697 -1084.3617 -345.07684 0 1300 -345.08212 -345.08212 -43.867261 -43.692018 -26.852019 -61.057747 -345.08212 0 1400 -345.08706 -345.08706 -41.653298 -47.763251 -8.4761455 -68.720499 -345.08706 0 1500 -345.08762 -345.08762 10.544178 13.51271 30.323499 -12.203676 -345.08762 0 1600 -345.0879 -345.0879 -38.697053 -51.740024 -29.926409 -34.424725 -345.0879 0 1700 -345.08814 -345.08814 25.746895 14.022829 60.003966 3.2138899 -345.08814 0 1800 -345.08846 -345.08846 0.65577843 5.1553068 -8.2054775 5.017506 -345.08846 0 1900 -345.08855 -345.08855 -3.8735635 6.3243693 -14.723089 -3.221971 -345.08855 0 2000 -345.08857 -345.08857 3.5518834 5.5771862 -4.1586736 9.2371377 -345.08857 0 2100 -345.08857 -345.08857 -3.0503981 -3.067144 -4.1994619 -1.8845884 -345.08857 0 2200 -345.08858 -345.08858 -4.929712 -6.1318948 -4.5119323 -4.1453088 -345.08858 0 2300 -345.08858 -345.08858 -0.35804511 -0.59292886 -0.059088744 -0.42211772 -345.08858 0 2400 -345.08859 -345.08859 -1.4338405 -4.7482566 -4.9750066 5.4217417 -345.08859 0 2500 -345.08859 -345.08859 -0.13989379 -0.07853595 -0.2545739 -0.086571512 -345.08859 0 2600 -345.08859 -345.08859 1.0336173 1.0479283 0.50592232 1.5470011 -345.08859 0 2700 -345.08859 -345.08859 0.16962528 0.12498158 -0.096431289 0.48032555 -345.08859 0 2800 -345.08859 -345.08859 2.3946805 2.563642 3.4629681 1.1574315 -345.08859 0 2900 -345.08859 -345.08859 0.30140549 0.19541585 0.19441505 0.51438556 -345.08859 0 3000 -345.08859 -345.08859 -0.088761344 -0.13356133 -0.26876559 0.13604288 -345.08859 0 3100 -345.08859 -345.08859 -0.15801221 0.0098495264 -0.22318337 -0.26070278 -345.08859 0 3200 -345.08859 -345.08859 -0.074577532 -0.07615767 -0.067171726 -0.0804032 -345.08859 0 3274 -345.08859 -345.08859 0.00019574304 0.01877957 0.0041877323 -0.022380073 -345.08859 0 Loop time of 77.8675 on 1 procs for 3274 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.325296418 -345.088587225 -345.088587225 Force two-norm initial, final = 16.4263 6.41923e-05 Force max component initial, final = 14.8164 2.74418e-05 Final line search alpha, max atom move = 1 2.74418e-05 Iterations, force evaluations = 3274 6546 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 61.268 | 61.268 | 61.268 | 0.0 | 78.68 Neigh | 10.899 | 10.899 | 10.899 | 0.0 | 14.00 Comm | 2.0262 | 2.0262 | 2.0262 | 0.0 | 2.60 Output | 0.021766 | 0.021766 | 0.021766 | 0.0 | 0.03 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 3.652 | | | 4.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5869 ave 5869 max 5869 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 36086 ave 36086 max 36086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 36086 Ave neighs/atom = 311.086 Neighbor list builds = 1605 Dangerous builds = 985 Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... 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 : 3274 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 3274 -343.3019 -343.3019 2532.5608 2396.1015 -6717.2062 11918.787 -343.3019 0 3300 -344.09674 -344.09674 -804.96939 -2573.0575 1909.1064 -1750.9571 -344.09674 0 3400 -344.91111 -344.91111 169.79857 2125.6405 -3068.5528 1452.308 -344.91111 0 3500 -345.05916 -345.05916 -111.4362 -576.48679 -196.44826 438.62646 -345.05916 0 3600 -345.06902 -345.06902 -100.05322 -132.36218 -62.452514 -105.34496 -345.06902 0 3700 -345.07143 -345.07143 -81.661213 1.5311766 -26.556019 -219.9588 -345.07143 0 3800 -345.07295 -345.07295 -7.0382015 -7.5229826 -32.293923 18.702302 -345.07295 0 3900 -345.07323 -345.07323 2.633972 -4.0321739 3.2484018 8.6856881 -345.07323 0 4000 -345.07354 -345.07354 -5.1436135 20.553196 5.360644 -41.34468 -345.07354 0 4100 -345.07372 -345.07372 -0.59067156 0.62247084 5.4308868 -7.8253723 -345.07372 0 4200 -345.0738 -345.0738 -4.9604064 -9.6121086 -11.658876 6.3897655 -345.0738 0 4300 -345.07422 -345.07422 1.0909237 -1.2842861 2.3631979 2.1938591 -345.07422 0 4400 -345.07422 -345.07422 -1.0313468 -4.9992738 -6.1958802 8.1011137 -345.07422 0 4500 -345.07423 -345.07423 0.52310304 1.5541741 1.8364344 -1.8212993 -345.07423 0 4600 -345.07423 -345.07423 -2.1944494 -1.9198348 -1.7155977 -2.9479157 -345.07423 0 4700 -345.07423 -345.07423 -0.55983337 -0.40396793 -0.36214769 -0.91338448 -345.07423 0 4800 -345.07423 -345.07423 1.7140963 7.1061524 1.5209949 -3.4848584 -345.07423 0 4900 -345.07424 -345.07424 -1.8723693 2.657903 1.0856298 -9.3606408 -345.07424 0 5000 -345.07425 -345.07425 1.3394408 2.1942372 2.4116094 -0.58752398 -345.07425 0 5100 -345.07425 -345.07425 -0.27745015 -0.48552411 -0.16490344 -0.1819229 -345.07425 0 5200 -345.07425 -345.07425 -0.15206843 -0.081939471 -0.037784357 -0.33648147 -345.07425 0 5300 -345.07425 -345.07425 0.0040811474 0.007533421 -0.0031515761 0.0078615974 -345.07425 0 5400 -345.07425 -345.07425 -0.14831641 -0.1425872 -0.1908141 -0.11154795 -345.07425 0 5500 -345.07425 -345.07425 0.07005134 -0.0070818334 -0.035784044 0.2530199 -345.07425 0 5600 -345.07425 -345.07425 0.030383387 0.12323428 0.14987982 -0.18196395 -345.07425 0 5657 -345.07425 -345.07425 0.0069863431 -6.1463094e-05 -0.0055493207 0.026569813 -345.07425 0 Loop time of 55.031 on 1 procs for 2383 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.301898327 -345.074246103 -345.074246103 Force two-norm initial, final = 18.1202 4.42933e-05 Force max component initial, final = 14.6203 3.25732e-05 Final line search alpha, max atom move = 1 3.25732e-05 Iterations, force evaluations = 2383 4766 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 45.807 | 45.807 | 45.807 | 0.0 | 83.24 Neigh | 5.3504 | 5.3504 | 5.3504 | 0.0 | 9.72 Comm | 1.1363 | 1.1363 | 1.1363 | 0.0 | 2.06 Output | 0.00095034 | 0.00095034 | 0.00095034 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 2.737 | | | 4.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5886 ave 5886 max 5886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 36054 ave 36054 max 36054 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 36054 Ave neighs/atom = 310.81 Neighbor list builds = 808 Dangerous builds = 469 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 5657 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5657 -345.08141 -345.08141 11.624902 16.894011 58.174905 -40.19421 -345.08141 0 5700 -345.08142 -345.08142 0.036222895 0.092434687 -1.0825231 1.0987571 -345.08142 0 5800 -345.08142 -345.08142 -0.13429743 -0.22439442 0.057050226 -0.2355481 -345.08142 0 5900 -345.08142 -345.08142 -0.0034896568 -0.015524059 -0.001640262 0.006695351 -345.08142 0 5931 -345.08142 -345.08142 0.00089123262 -0.0015084585 -0.0008148622 0.0049970186 -345.08142 0 Loop time of 5.70638 on 1 procs for 274 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -345.081413194 -345.081417086 -345.081417086 Force two-norm initial, final = 0.0891915 6.52113e-06 Force max component initial, final = 0.0713255 6.12683e-06 Final line search alpha, max atom move = 1 6.12683e-06 Iterations, force evaluations = 274 548 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.2572 | 5.2572 | 5.2572 | 0.0 | 92.13 Neigh | 0.020902 | 0.020902 | 0.020902 | 0.0 | 0.37 Comm | 0.07878 | 0.07878 | 0.07878 | 0.0 | 1.38 Output | 0.00011086 | 0.00011086 | 0.00011086 | 0.0 | 0.00 Modify | 0.037242 | 0.037242 | 0.037242 | 0.0 | 0.65 Other | | 0.3122 | | | 5.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5878 ave 5878 max 5878 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35879 ave 35879 max 35879 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35879 Ave neighs/atom = 309.302 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 : 5931 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5931 -344.7367 -344.7367 570.77908 -3087.4182 2549.1675 2250.5879 -344.7367 0 6000 -344.77176 -344.77176 -16.933162 -26.590132 -204.81634 180.60699 -344.77176 0 6100 -344.77244 -344.77244 -1.6477112 1.4846337 -2.0468835 -4.3808839 -344.77244 0 6200 -344.77244 -344.77244 -1.3005569 -2.2858949 -1.4324942 -0.18328163 -344.77244 0 6300 -344.77244 -344.77244 -0.664976 -0.55906865 0.12404563 -1.559905 -344.77244 0 6400 -344.77244 -344.77244 -0.11676746 -0.15481105 -0.2408318 0.045340472 -344.77244 0 6500 -344.77244 -344.77244 -0.0054068727 -0.0041944023 -0.0015083155 -0.0105179 -344.77244 0 6600 -344.77244 -344.77244 -1.2854372e-05 4.164988e-05 6.4760181e-05 -0.00014497318 -344.77244 0 6700 -344.77244 -344.77244 -5.5062562e-07 1.3790167e-05 -1.7547249e-05 2.1052051e-06 -344.77244 0 6800 -344.77244 -344.77244 5.5350344e-09 8.4209782e-09 -1.8680085e-09 1.0052133e-08 -344.77244 0 6896 -344.77244 -344.77244 7.831496e-10 -1.4766918e-09 -4.7897847e-09 8.6159253e-09 -344.77244 0 Loop time of 21.2078 on 1 procs for 965 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 = -344.736700447 -344.772442699 -344.772442699 Force two-norm initial, final = 5.69101 1.6713e-11 Force max component initial, final = 3.78538 1.05582e-11 Final line search alpha, max atom move = 1 1.05582e-11 Iterations, force evaluations = 965 1930 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.882 | 18.882 | 18.882 | 0.0 | 89.03 Neigh | 0.89733 | 0.89733 | 0.89733 | 0.0 | 4.23 Comm | 0.36013 | 0.36013 | 0.36013 | 0.0 | 1.70 Output | 0.00044513 | 0.00044513 | 0.00044513 | 0.0 | 0.00 Modify | 0.018394 | 0.018394 | 0.018394 | 0.0 | 0.09 Other | | 1.049 | | | 4.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5898 ave 5898 max 5898 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35767 ave 35767 max 35767 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35767 Ave neighs/atom = 308.336 Neighbor list builds = 122 Dangerous builds = 70 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 6896 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.41 | 3.41 | 3.41 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6896 -344.77224 -344.77224 0.33704762 -1.21651 0.87943309 1.3482198 -344.77224 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: 5898 ave 5898 max 5898 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35783 ave 35783 max 35783 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35783 Ave neighs/atom = 308.474 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 : 6896 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6896 -344.77224 -344.77224 0.33704762 -1.21651 0.87943309 1.3482198 -344.77224 0 6900 -344.77224 -344.77224 0.44377688 -0.94505421 0.82467962 1.4517052 -344.77224 0 7000 -344.77224 -344.77224 0.047648519 0.042771922 0.14573512 -0.045561484 -344.77224 0 7100 -344.77224 -344.77224 0.01094739 -0.028534751 -0.013685537 0.075062458 -344.77224 0 7200 -344.77224 -344.77224 -0.043288919 -0.025405052 -0.05671051 -0.047751195 -344.77224 0 7300 -344.77224 -344.77224 0.00033826416 -0.0011464837 -0.0022597124 0.0044209886 -344.77224 0 7329 -344.77224 -344.77224 -1.0153374e-05 0.00045925742 -0.00034233864 -0.00014737889 -344.77224 0 Loop time of 8.94796 on 1 procs for 433 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -344.77224133 -344.772241394 -344.772241394 Force two-norm initial, final = 0.00272245 9.31242e-07 Force max component initial, final = 0.00165377 5.63339e-07 Final line search alpha, max atom move = 1 5.63339e-07 Iterations, force evaluations = 433 866 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.3859 | 8.3859 | 8.3859 | 0.0 | 93.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12505 | 0.12505 | 0.12505 | 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 | | 0.4359 | | | 4.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5898 ave 5898 max 5898 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35783 ave 35783 max 35783 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35783 Ave neighs/atom = 308.474 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 7329 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.41 | 3.41 | 3.41 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7329 -344.77216 -344.77216 0.13232106 -0.47631293 0.34080188 0.53247422 -344.77216 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: 5898 ave 5898 max 5898 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35791 ave 35791 max 35791 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35791 Ave neighs/atom = 308.543 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 : 7329 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7329 -344.77216 -344.77216 0.13232106 -0.47631293 0.34080188 0.53247422 -344.77216 0 7400 -344.77216 -344.77216 0.18446236 0.3553857 -0.2656944 0.46369577 -344.77216 0 7500 -344.77216 -344.77216 -0.0001328219 0.00014320531 -0.00079009295 0.00024842193 -344.77216 0 7600 -344.77216 -344.77216 -2.1006672e-06 -6.3701951e-06 -2.4135247e-06 2.4817183e-06 -344.77216 0 7681 -344.77216 -344.77216 1.8978729e-07 8.4195108e-07 -2.4010599e-07 -3.2483223e-08 -344.77216 0 Loop time of 7.2075 on 1 procs for 352 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -344.772162104 -344.772162157 -344.772162157 Force two-norm initial, final = 0.00142443 1.17245e-09 Force max component initial, final = 0.000653149 1.03276e-09 Final line search alpha, max atom move = 1 1.03276e-09 Iterations, force evaluations = 352 704 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.643 | 6.643 | 6.643 | 0.0 | 92.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16405 | 0.16405 | 0.16405 | 0.0 | 2.28 Output | 0.00010324 | 0.00010324 | 0.00010324 | 0.0 | 0.00 Modify | 0.00076556 | 0.00076556 | 0.00076556 | 0.0 | 0.01 Other | | 0.3996 | | | 5.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5898 ave 5898 max 5898 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35791 ave 35791 max 35791 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35791 Ave neighs/atom = 308.543 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 7681 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.41 | 3.41 | 3.41 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7681 -344.7722 -344.7722 -0.072449667 0.26302251 -0.19713998 -0.28323153 -344.7722 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: 5906 ave 5906 max 5906 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35791 ave 35791 max 35791 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35791 Ave neighs/atom = 308.543 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 : 7681 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7681 -344.7722 -344.7722 -0.072449667 0.26302251 -0.19713998 -0.28323153 -344.7722 0 7700 -344.77221 -344.77221 0.08737063 -0.13468996 0.30856515 0.088236695 -344.77221 0 7800 -344.77221 -344.77221 0.006835329 9.3915854e-05 0.014950773 0.0054612977 -344.77221 0 7900 -344.77221 -344.77221 -0.00012080776 -0.0017144244 -0.00041576019 0.0017677613 -344.77221 0 8000 -344.77221 -344.77221 -0.00019658595 0.00025689325 -0.00057578467 -0.00027086643 -344.77221 0 8100 -344.77221 -344.77221 7.2056886e-08 7.1032285e-08 6.1128473e-08 8.4009901e-08 -344.77221 0 8186 -344.77221 -344.77221 1.5240668e-08 3.7883866e-08 4.8048407e-09 3.0332959e-09 -344.77221 0 Loop time of 10.4377 on 1 procs for 505 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -344.772204981 -344.772205033 -344.772205033 Force two-norm initial, final = 0.00115934 4.7944e-11 Force max component initial, final = 0.000399443 4.64695e-11 Final line search alpha, max atom move = 1 4.64695e-11 Iterations, force evaluations = 505 1010 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.7364 | 9.7364 | 9.7364 | 0.0 | 93.28 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12504 | 0.12504 | 0.12504 | 0.0 | 1.20 Output | 0.00024414 | 0.00024414 | 0.00024414 | 0.0 | 0.00 Modify | 0.021389 | 0.021389 | 0.021389 | 0.0 | 0.20 Other | | 0.5547 | | | 5.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5906 ave 5906 max 5906 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35791 ave 35791 max 35791 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35791 Ave neighs/atom = 308.543 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 8186 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.41 | 3.41 | 3.41 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8186 -344.77217 -344.77217 0.061878715 -0.22420364 0.16602588 0.24381391 -344.77217 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: 5898 ave 5898 max 5898 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35791 ave 35791 max 35791 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35791 Ave neighs/atom = 308.543 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 : 8186 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8186 -344.77217 -344.77217 0.061878715 -0.22420364 0.16602588 0.24381391 -344.77217 0 8200 -344.77217 -344.77217 0.18005792 0.29103528 0.39657307 -0.14743458 -344.77217 0 8300 -344.77217 -344.77217 0.0010730009 0.0019858251 0.0007471311 0.00048604642 -344.77217 0 8400 -344.77217 -344.77217 8.9560871e-05 0.00010329624 0.00011514888 5.0237489e-05 -344.77217 0 8466 -344.77217 -344.77217 1.360662e-07 1.8406778e-07 -1.7626513e-07 4.0039594e-07 -344.77217 0 Loop time of 5.73909 on 1 procs for 280 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -344.772168318 -344.772168331 -344.772168331 Force two-norm initial, final = 0.000690649 7.35718e-10 Force max component initial, final = 0.000299069 4.91138e-10 Final line search alpha, max atom move = 1 4.91138e-10 Iterations, force evaluations = 280 560 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.3918 | 5.3918 | 5.3918 | 0.0 | 93.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1191 | 0.1191 | 0.1191 | 0.0 | 2.08 Output | 0.00010395 | 0.00010395 | 0.00010395 | 0.0 | 0.00 Modify | 0.00059557 | 0.00059557 | 0.00059557 | 0.0 | 0.01 Other | | 0.2275 | | | 3.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5898 ave 5898 max 5898 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35791 ave 35791 max 35791 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35791 Ave neighs/atom = 308.543 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 8466 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.41 | 3.41 | 3.41 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8466 -344.77216 -344.77216 0.010683158 -0.039254253 0.031454263 0.039849464 -344.77216 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: 5898 ave 5898 max 5898 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35791 ave 35791 max 35791 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35791 Ave neighs/atom = 308.543 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 : 8466 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8466 -344.77216 -344.77216 0.010683158 -0.039254253 0.031454263 0.039849464 -344.77216 0 8500 -344.77216 -344.77216 -0.027989545 -0.019532553 -0.063728405 -0.0007076767 -344.77216 0 8600 -344.77216 -344.77216 0.021963054 0.02948382 0.017463226 0.018942117 -344.77216 0 8607 -344.77216 -344.77216 -0.00051068596 0.00038716769 -0.00092038293 -0.00099884264 -344.77216 0 Loop time of 2.94222 on 1 procs for 141 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 = -344.772162144 -344.772162157 -344.772162157 Force two-norm initial, final = 0.000518602 4.1949e-06 Force max component initial, final = 0.000186683 1.22521e-06 Final line search alpha, max atom move = 1 1.22521e-06 Iterations, force evaluations = 141 282 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.6981 | 2.6981 | 2.6981 | 0.0 | 91.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045697 | 0.045697 | 0.045697 | 0.0 | 1.55 Output | 6.6042e-05 | 6.6042e-05 | 6.6042e-05 | 0.0 | 0.00 Modify | 0.00032806 | 0.00032806 | 0.00032806 | 0.0 | 0.01 Other | | 0.198 | | | 6.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5898 ave 5898 max 5898 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35791 ave 35791 max 35791 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35791 Ave neighs/atom = 308.543 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 8607 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.41 | 3.41 | 3.41 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8607 -344.77219 -344.77219 -0.041024435 0.14608249 -0.10403679 -0.16511901 -344.77219 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: 5898 ave 5898 max 5898 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35791 ave 35791 max 35791 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35791 Ave neighs/atom = 308.543 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 : 8607 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8607 -344.77219 -344.77219 -0.041024435 0.14608249 -0.10403679 -0.16511901 -344.77219 0 8700 -344.77219 -344.77219 0.033127715 0.025022666 0.009492696 0.064867783 -344.77219 0 8800 -344.77219 -344.77219 0.00010320646 -0.0022903305 0.0051375691 -0.0025376192 -344.77219 0 8900 -344.77219 -344.77219 1.0724055e-05 -0.00042112453 0.00026779712 0.00018549957 -344.77219 0 9000 -344.77219 -344.77219 2.0367738e-07 4.5386949e-07 -2.8609976e-07 4.4326241e-07 -344.77219 0 9034 -344.77219 -344.77219 -1.0736304e-09 7.9425983e-09 -3.7607625e-08 2.6444135e-08 -344.77219 0 Loop time of 8.83627 on 1 procs for 427 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -344.7721865 -344.772186512 -344.772186512 Force two-norm initial, final = 0.000595017 7.78731e-11 Force max component initial, final = 0.00020254 4.61306e-11 Final line search alpha, max atom move = 1 4.61306e-11 Iterations, force evaluations = 427 854 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.3779 | 8.3779 | 8.3779 | 0.0 | 94.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10398 | 0.10398 | 0.10398 | 0.0 | 1.18 Output | 0.00015187 | 0.00015187 | 0.00015187 | 0.0 | 0.00 Modify | 0.0009048 | 0.0009048 | 0.0009048 | 0.0 | 0.01 Other | | 0.3534 | | | 4.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5898 ave 5898 max 5898 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35791 ave 35791 max 35791 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35791 Ave neighs/atom = 308.543 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 9034 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.41 | 3.41 | 3.41 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9034 -344.77217 -344.77217 0.026670142 -0.096020171 0.068421614 0.10760898 -344.77217 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: 5898 ave 5898 max 5898 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35791 ave 35791 max 35791 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35791 Ave neighs/atom = 308.543 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 : 9034 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9034 -344.77217 -344.77217 0.026670142 -0.096020171 0.068421614 0.10760898 -344.77217 0 9100 -344.77217 -344.77217 -0.0011154167 -0.028798795 0.023703952 0.0017485927 -344.77217 0 9200 -344.77217 -344.77217 0.00048470828 -0.0035974167 0.0090692404 -0.0040176989 -344.77217 0 9300 -344.77217 -344.77217 8.402574e-06 5.0560048e-05 8.9064491e-05 -0.00011441682 -344.77217 0 9399 -344.77217 -344.77217 1.4273603e-07 1.561461e-07 1.1320397e-07 1.5885802e-07 -344.77217 0 Loop time of 7.53666 on 1 procs for 365 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -344.772170515 -344.772170519 -344.772170519 Force two-norm initial, final = 0.000324737 1.34258e-08 Force max component initial, final = 0.000131996 4.08147e-09 Final line search alpha, max atom move = 1 4.08147e-09 Iterations, force evaluations = 365 730 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.8453 | 6.8453 | 6.8453 | 0.0 | 90.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10431 | 0.10431 | 0.10431 | 0.0 | 1.38 Output | 0.00011706 | 0.00011706 | 0.00011706 | 0.0 | 0.00 Modify | 0.00074077 | 0.00074077 | 0.00074077 | 0.0 | 0.01 Other | | 0.5861 | | | 7.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5898 ave 5898 max 5898 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35791 ave 35791 max 35791 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35791 Ave neighs/atom = 308.543 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 9399 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.41 | 3.41 | 3.41 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9399 -344.77216 -344.77216 0.013871425 -0.04978292 0.034779074 0.056618122 -344.77216 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: 5898 ave 5898 max 5898 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35791 ave 35791 max 35791 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35791 Ave neighs/atom = 308.543 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 9399 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9399 -344.77216 -344.77216 0.013871425 -0.04978292 0.034779074 0.056618122 -344.77216 0 9400 -344.77216 -344.77216 -0.16525446 0.17035953 -0.21890896 -0.44721394 -344.77216 0 9500 -344.77216 -344.77216 0.00024276485 5.9541526e-05 -0.00055192565 0.0012206787 -344.77216 0 9600 -344.77216 -344.77216 -1.1487899e-06 -4.9603383e-06 2.4493597e-07 1.2690325e-06 -344.77216 0 9612 -344.77216 -344.77216 -5.9327693e-07 -2.9591927e-06 4.3333767e-07 7.4602421e-07 -344.77216 0 Loop time of 4.35915 on 1 procs for 213 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -344.772162154 -344.772162157 -344.772162157 Force two-norm initial, final = 0.000276416 4.43027e-09 Force max component initial, final = 9.77185e-05 3.62983e-09 Final line search alpha, max atom move = 1 3.62983e-09 Iterations, force evaluations = 213 426 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.9881 | 3.9881 | 3.9881 | 0.0 | 91.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.07417 | 0.07417 | 0.07417 | 0.0 | 1.70 Output | 0.0001111 | 0.0001111 | 0.0001111 | 0.0 | 0.00 Modify | 0.041134 | 0.041134 | 0.041134 | 0.0 | 0.94 Other | | 0.2556 | | | 5.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5898 ave 5898 max 5898 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35791 ave 35791 max 35791 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35791 Ave neighs/atom = 308.543 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 9612 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.41 | 3.41 | 3.41 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9612 -344.77216 -344.77216 0.0010713703 -0.0035484428 0.0011366397 0.0056259141 -344.77216 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: 5898 ave 5898 max 5898 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35791 ave 35791 max 35791 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35791 Ave neighs/atom = 308.543 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 : 9612 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9612 -344.77216 -344.77216 0.0010713703 -0.0035484428 0.0011366397 0.0056259141 -344.77216 0 9700 -344.77216 -344.77216 0.0018018442 -0.0013277634 0.00060257031 0.0061307258 -344.77216 0 9800 -344.77216 -344.77216 8.9785346e-05 0.00010981376 0.00035093096 -0.00019138868 -344.77216 0 9887 -344.77216 -344.77216 -2.0486023e-08 4.7408059e-08 -5.7179036e-08 -5.1687093e-08 -344.77216 0 Loop time of 5.62511 on 1 procs for 275 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -344.772161425 -344.772161428 -344.772161428 Force two-norm initial, final = 0.000256323 3.294e-10 Force max component initial, final = 9.11798e-05 7.01375e-11 Final line search alpha, max atom move = 1 7.01375e-11 Iterations, force evaluations = 275 550 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.2418 | 5.2418 | 5.2418 | 0.0 | 93.19 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17189 | 0.17189 | 0.17189 | 0.0 | 3.06 Output | 7.2956e-05 | 7.2956e-05 | 7.2956e-05 | 0.0 | 0.00 Modify | 0.00060534 | 0.00060534 | 0.00060534 | 0.0 | 0.01 Other | | 0.2107 | | | 3.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5898 ave 5898 max 5898 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35791 ave 35791 max 35791 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35791 Ave neighs/atom = 308.543 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 9887 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.41 | 3.41 | 3.41 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9887 -344.77217 -344.77217 -0.011727362 0.042692016 -0.032506472 -0.04536763 -344.77217 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: 5898 ave 5898 max 5898 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35791 ave 35791 max 35791 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35791 Ave neighs/atom = 308.543 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 : 9887 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9887 -344.77217 -344.77217 -0.011727362 0.042692016 -0.032506472 -0.04536763 -344.77217 0 9900 -344.77217 -344.77217 -0.11929266 -0.28842657 -0.051385896 -0.018065503 -344.77217 0 10000 -344.77217 -344.77217 0.0091203984 0.0094444403 0.01264258 0.0052741748 -344.77217 0 10100 -344.77217 -344.77217 -6.9968152e-05 -3.4270427e-05 -8.395453e-05 -9.1679499e-05 -344.77217 0 10200 -344.77217 -344.77217 6.9554389e-06 1.3031692e-05 -1.0122452e-05 1.7957077e-05 -344.77217 0 10300 -344.77217 -344.77217 -4.6033283e-09 -2.2206172e-08 -1.7423632e-08 2.5819819e-08 -344.77217 0 10321 -344.77217 -344.77217 9.3654284e-09 -5.8081967e-08 1.0224533e-07 -1.6067077e-08 -344.77217 0 Loop time of 9.04386 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 = -344.772168328 -344.772168331 -344.772168331 Force two-norm initial, final = 0.000270816 1.47865e-10 Force max component initial, final = 9.66035e-05 1.25417e-10 Final line search alpha, max atom move = 1 1.25417e-10 Iterations, force evaluations = 434 868 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.5383 | 8.5383 | 8.5383 | 0.0 | 94.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15339 | 0.15339 | 0.15339 | 0.0 | 1.70 Output | 0.00016904 | 0.00016904 | 0.00016904 | 0.0 | 0.00 Modify | 0.00092697 | 0.00092697 | 0.00092697 | 0.0 | 0.01 Other | | 0.3511 | | | 3.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5898 ave 5898 max 5898 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35791 ave 35791 max 35791 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35791 Ave neighs/atom = 308.543 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 10321 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.41 | 3.41 | 3.41 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10321 -344.77216 -344.77216 0.0074670496 -0.027139258 0.020469208 0.029071199 -344.77216 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: 5898 ave 5898 max 5898 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35791 ave 35791 max 35791 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35791 Ave neighs/atom = 308.543 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 : 10321 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10321 -344.77216 -344.77216 0.0074670496 -0.027139258 0.020469208 0.029071199 -344.77216 0 10400 -344.77216 -344.77216 -0.00050131375 -0.00063879963 -0.00063406202 -0.00023107959 -344.77216 0 10500 -344.77216 -344.77216 -1.7070283e-07 2.6672345e-07 -9.4458542e-07 1.657535e-07 -344.77216 0 10515 -344.77216 -344.77216 1.3665876e-07 9.7339604e-07 2.9691616e-07 -8.6033593e-07 -344.77216 0 Loop time of 4.00279 on 1 procs for 194 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -344.772163925 -344.772163925 -344.772163925 Force two-norm initial, final = 0.000139759 2.96926e-09 Force max component initial, final = 4.91214e-05 1.194e-09 Final line search alpha, max atom move = 1 1.194e-09 Iterations, force evaluations = 194 388 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.6606 | 3.6606 | 3.6606 | 0.0 | 91.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.068957 | 0.068957 | 0.068957 | 0.0 | 1.72 Output | 6.6996e-05 | 6.6996e-05 | 6.6996e-05 | 0.0 | 0.00 Modify | 0.00038838 | 0.00038838 | 0.00038838 | 0.0 | 0.01 Other | | 0.2728 | | | 6.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5898 ave 5898 max 5898 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35791 ave 35791 max 35791 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35791 Ave neighs/atom = 308.543 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 10515 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.41 | 3.41 | 3.41 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10515 -344.77216 -344.77216 0.0042673717 -0.015578866 0.012058729 0.016322252 -344.77216 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: 5898 ave 5898 max 5898 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35791 ave 35791 max 35791 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35791 Ave neighs/atom = 308.543 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 : 10515 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10515 -344.77216 -344.77216 0.0042673717 -0.015578866 0.012058729 0.016322252 -344.77216 0 10596 -344.77216 -344.77216 3.8191203e-05 8.2500726e-05 -2.0164599e-05 5.2237481e-05 -344.77216 0 Loop time of 1.67022 on 1 procs for 81 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -344.772161427 -344.772161428 -344.772161428 Force two-norm initial, final = 0.000132021 4.97098e-07 Force max component initial, final = 4.74866e-05 1.01198e-07 Final line search alpha, max atom move = 1 1.01198e-07 Iterations, force evaluations = 81 162 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4989 | 1.4989 | 1.4989 | 0.0 | 89.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025318 | 0.025318 | 0.025318 | 0.0 | 1.52 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0.00016809 | 0.00016809 | 0.00016809 | 0.0 | 0.01 Other | | 0.1458 | | | 8.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5898 ave 5898 max 5898 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35791 ave 35791 max 35791 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35791 Ave neighs/atom = 308.543 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 10596 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.41 | 3.41 | 3.41 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10596 -344.77216 -344.77216 0.0011055805 -0.0039379208 0.0036275733 0.0036270889 -344.77216 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: 5898 ave 5898 max 5898 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35791 ave 35791 max 35791 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35791 Ave neighs/atom = 308.543 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 : 10596 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10596 -344.77216 -344.77216 0.0011055805 -0.0039379208 0.0036275733 0.0036270889 -344.77216 0 10600 -344.77216 -344.77216 0.0023307279 -0.0021025834 0.023050627 -0.01395586 -344.77216 0 10700 -344.77216 -344.77216 0.0001184245 -0.00093760191 0.00083243031 0.00046044508 -344.77216 0 10800 -344.77216 -344.77216 4.7332291e-06 -7.3042094e-06 1.6497818e-05 5.0060782e-06 -344.77216 0 10900 -344.77216 -344.77216 9.0321871e-09 1.8278305e-09 4.8276043e-08 -2.3007312e-08 -344.77216 0 11000 -344.77216 -344.77216 -7.3475262e-09 -1.7461516e-09 -7.1537927e-09 -1.3142634e-08 -344.77216 0 11001 -344.77216 -344.77216 1.2466283e-09 4.9301733e-10 6.4748861e-09 -3.2280185e-09 -344.77216 0 Loop time of 8.37836 on 1 procs for 405 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -344.772160838 -344.772160838 -344.772160838 Force two-norm initial, final = 0.000128239 9.48386e-12 Force max component initial, final = 4.58119e-05 7.94229e-12 Final line search alpha, max atom move = 1 7.94229e-12 Iterations, force evaluations = 405 810 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.8727 | 7.8727 | 7.8727 | 0.0 | 93.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.098582 | 0.098582 | 0.098582 | 0.0 | 1.18 Output | 0.00019121 | 0.00019121 | 0.00019121 | 0.0 | 0.00 Modify | 0.00089049 | 0.00089049 | 0.00089049 | 0.0 | 0.01 Other | | 0.406 | | | 4.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5898 ave 5898 max 5898 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35791 ave 35791 max 35791 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35791 Ave neighs/atom = 308.543 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 11001 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.41 | 3.41 | 3.41 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11001 -344.77216 -344.77216 -0.0021324539 0.0075389671 -0.0047629203 -0.0091734086 -344.77216 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: 5898 ave 5898 max 5898 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35791 ave 35791 max 35791 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35791 Ave neighs/atom = 308.543 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 : 11001 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11001 -344.77216 -344.77216 -0.0021324539 0.0075389671 -0.0047629203 -0.0091734086 -344.77216 0 11100 -344.77216 -344.77216 -1.0576134e-05 -4.2097112e-06 5.8877932e-05 -8.6396623e-05 -344.77216 0 11129 -344.77216 -344.77216 4.8126208e-05 3.5988181e-05 7.660227e-05 3.1788174e-05 -344.77216 0 Loop time of 2.66558 on 1 procs for 128 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -344.772162156 -344.772162157 -344.772162157 Force two-norm initial, final = 0.000129087 1.14238e-07 Force max component initial, final = 4.64053e-05 9.39626e-08 Final line search alpha, max atom move = 1 9.39626e-08 Iterations, force evaluations = 128 256 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4659 | 2.4659 | 2.4659 | 0.0 | 92.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040499 | 0.040499 | 0.040499 | 0.0 | 1.52 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.00027776 | 0.00027776 | 0.00027776 | 0.0 | 0.01 Other | | 0.1588 | | | 5.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5898 ave 5898 max 5898 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35791 ave 35791 max 35791 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35791 Ave neighs/atom = 308.543 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 11129 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.41 | 3.41 | 3.41 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11129 -344.77216 -344.77216 0.001515198 -0.0051817933 0.0035120318 0.0062153554 -344.77216 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: 5898 ave 5898 max 5898 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35791 ave 35791 max 35791 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35791 Ave neighs/atom = 308.543 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 : 11129 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11129 -344.77216 -344.77216 0.001515198 -0.0051817933 0.0035120318 0.0062153554 -344.77216 0 11200 -344.77216 -344.77216 0.00023623399 -0.00010634405 0.00057941487 0.00023563114 -344.77216 0 11300 -344.77216 -344.77216 -5.3428531e-07 -9.2519125e-07 1.5553203e-07 -8.3319669e-07 -344.77216 0 11319 -344.77216 -344.77216 -1.2713127e-07 -1.4711782e-07 -2.1222723e-08 -2.1305326e-07 -344.77216 0 Loop time of 3.90647 on 1 procs for 190 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -344.772161259 -344.772161259 -344.772161259 Force two-norm initial, final = 6.4994e-05 3.23503e-10 Force max component initial, final = 2.341e-05 2.61337e-10 Final line search alpha, max atom move = 1 2.61337e-10 Iterations, force evaluations = 190 380 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.6837 | 3.6837 | 3.6837 | 0.0 | 94.30 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.028096 | 0.028096 | 0.028096 | 0.0 | 0.72 Output | 8.4877e-05 | 8.4877e-05 | 8.4877e-05 | 0.0 | 0.00 Modify | 0.00040102 | 0.00040102 | 0.00040102 | 0.0 | 0.01 Other | | 0.1942 | | | 4.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5898 ave 5898 max 5898 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35791 ave 35791 max 35791 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35791 Ave neighs/atom = 308.543 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 11319 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.41 | 3.41 | 3.41 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11319 -344.77216 -344.77216 0.00066698282 -0.0023280756 0.0013327369 0.0029962872 -344.77216 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: 5898 ave 5898 max 5898 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35791 ave 35791 max 35791 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35791 Ave neighs/atom = 308.543 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 : 11319 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11319 -344.77216 -344.77216 0.00066698282 -0.0023280756 0.0013327369 0.0029962872 -344.77216 0 11400 -344.77216 -344.77216 -1.4136328e-05 4.064511e-05 -5.074784e-05 -3.2306255e-05 -344.77216 0 11405 -344.77216 -344.77216 1.5318205e-05 -5.9271422e-05 -0.00017797727 0.00028320331 -344.77216 0 Loop time of 1.7897 on 1 procs for 86 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -344.772160838 -344.772160838 -344.772160838 Force two-norm initial, final = 6.42433e-05 4.23013e-07 Force max component initial, final = 2.29988e-05 3.47386e-07 Final line search alpha, max atom move = 1 3.47386e-07 Iterations, force evaluations = 86 172 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6332 | 1.6332 | 1.6332 | 0.0 | 91.26 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042011 | 0.042011 | 0.042011 | 0.0 | 2.35 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.020622 | 0.020622 | 0.020622 | 0.0 | 1.15 Other | | 0.09383 | | | 5.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5898 ave 5898 max 5898 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35791 ave 35791 max 35791 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35791 Ave neighs/atom = 308.543 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 11405 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.41 | 3.41 | 3.41 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11405 -344.77216 -344.77216 -0.00011753412 0.00050265102 -0.00094788765 9.2634259e-05 -344.77216 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: 5898 ave 5898 max 5898 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35791 ave 35791 max 35791 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35791 Ave neighs/atom = 308.543 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 : 11405 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11405 -344.77216 -344.77216 -0.00011753412 0.00050265102 -0.00094788765 9.2634259e-05 -344.77216 0 11500 -344.77216 -344.77216 -6.4508764e-06 -6.6216709e-06 -3.837831e-06 -8.8931273e-06 -344.77216 0 11600 -344.77216 -344.77216 4.0770049e-07 7.3750088e-07 -6.6874619e-08 5.524752e-07 -344.77216 0 11650 -344.77216 -344.77216 -1.3158052e-09 -7.9662751e-09 -5.7558985e-09 9.7747579e-09 -344.77216 0 Loop time of 5.09079 on 1 procs for 245 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -344.772160894 -344.772160895 -344.772160895 Force two-norm initial, final = 6.40445e-05 1.84358e-11 Force max component initial, final = 2.27173e-05 1.199e-11 Final line search alpha, max atom move = 1 1.199e-11 Iterations, force evaluations = 245 490 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.6857 | 4.6857 | 4.6857 | 0.0 | 92.04 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.076584 | 0.076584 | 0.076584 | 0.0 | 1.50 Output | 8.7976e-05 | 8.7976e-05 | 8.7976e-05 | 0.0 | 0.00 Modify | 0.00048757 | 0.00048757 | 0.00048757 | 0.0 | 0.01 Other | | 0.328 | | | 6.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5898 ave 5898 max 5898 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35791 ave 35791 max 35791 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35791 Ave neighs/atom = 308.543 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 11650 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.41 | 3.41 | 3.41 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11650 -344.77216 -344.77216 0.00016663605 -0.00064304368 0.00064844093 0.00049451091 -344.77216 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: 5898 ave 5898 max 5898 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35791 ave 35791 max 35791 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35791 Ave neighs/atom = 308.543 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 : 11650 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11650 -344.77216 -344.77216 0.00016663605 -0.00064304368 0.00064844093 0.00049451091 -344.77216 0 11700 -344.77216 -344.77216 3.292044e-05 -2.3830303e-06 -1.0490308e-06 0.00010219338 -344.77216 0 11800 -344.77216 -344.77216 2.5305075e-07 -2.7413511e-06 -1.2260916e-06 4.726595e-06 -344.77216 0 11900 -344.77216 -344.77216 9.3083207e-09 8.4306589e-09 1.980343e-08 -3.0912702e-10 -344.77216 0 11902 -344.77216 -344.77216 5.4278963e-10 6.7190561e-09 -8.7674578e-09 3.6767706e-09 -344.77216 0 Loop time of 5.22645 on 1 procs for 252 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -344.772160807 -344.772160807 -344.772160807 Force two-norm initial, final = 3.20492e-05 1.55219e-11 Force max component initial, final = 1.14116e-05 1.07544e-11 Final line search alpha, max atom move = 1 1.07544e-11 Iterations, force evaluations = 252 504 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.8083 | 4.8083 | 4.8083 | 0.0 | 92.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12975 | 0.12975 | 0.12975 | 0.0 | 2.48 Output | 0.00011015 | 0.00011015 | 0.00011015 | 0.0 | 0.00 Modify | 0.00051808 | 0.00051808 | 0.00051808 | 0.0 | 0.01 Other | | 0.2878 | | | 5.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5898 ave 5898 max 5898 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35791 ave 35791 max 35791 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35791 Ave neighs/atom = 308.543 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 11902 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.41 | 3.41 | 3.41 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11902 -344.77216 -344.77216 -3.3352747e-05 7.9434189e-05 0.00012277052 -0.00030226295 -344.77216 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: 5898 ave 5898 max 5898 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35791 ave 35791 max 35791 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35791 Ave neighs/atom = 308.543 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 : 11902 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11902 -344.77216 -344.77216 -3.3352747e-05 7.9434189e-05 0.00012277052 -0.00030226295 -344.77216 0 12000 -344.77216 -344.77216 5.6842084e-05 7.0944372e-05 6.3895355e-05 3.5686524e-05 -344.77216 0 12071 -344.77216 -344.77216 -1.7275484e-09 8.9382039e-09 -1.222557e-08 -1.8952793e-09 -344.77216 0 Loop time of 3.51145 on 1 procs for 169 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -344.772160838 -344.772160838 -344.772160838 Force two-norm initial, final = 3.20257e-05 1.31899e-10 Force max component initial, final = 1.1346e-05 3.6193e-11 Final line search alpha, max atom move = 1 3.6193e-11 Iterations, force evaluations = 169 338 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.2367 | 3.2367 | 3.2367 | 0.0 | 92.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026829 | 0.026829 | 0.026829 | 0.0 | 0.76 Output | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 | 0.0 | 0.00 Modify | 0.00039005 | 0.00039005 | 0.00039005 | 0.0 | 0.01 Other | | 0.2475 | | | 7.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5898 ave 5898 max 5898 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35791 ave 35791 max 35791 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35791 Ave neighs/atom = 308.543 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 12071 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.41 | 3.41 | 3.41 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12071 -344.77216 -344.77216 4.1727679e-05 -0.00013022321 4.4709546e-06 0.00025093529 -344.77216 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: 5898 ave 5898 max 5898 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35791 ave 35791 max 35791 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35791 Ave neighs/atom = 308.543 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 : 12071 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12071 -344.77216 -344.77216 4.1727679e-05 -0.00013022321 4.4709546e-06 0.00025093529 -344.77216 0 12100 -344.77216 -344.77216 -0.0049641088 -0.0053343604 -0.004933226 -0.0046247399 -344.77216 0 12200 -344.77216 -344.77216 -6.7048241e-08 5.0463288e-06 -5.4793915e-06 2.31918e-07 -344.77216 0 12259 -344.77216 -344.77216 6.4371258e-09 -2.0146375e-10 1.6837157e-09 1.7829126e-08 -344.77216 0 Loop time of 3.88487 on 1 procs for 188 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -344.772160808 -344.772160808 -344.772160808 Force two-norm initial, final = 1.60154e-05 2.5332e-11 Force max component initial, final = 5.68581e-06 2.18697e-11 Final line search alpha, max atom move = 1 2.18697e-11 Iterations, force evaluations = 188 376 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.65 | 3.65 | 3.65 | 0.0 | 93.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.048378 | 0.048378 | 0.048378 | 0.0 | 1.25 Output | 7.9155e-05 | 7.9155e-05 | 7.9155e-05 | 0.0 | 0.00 Modify | 0.00040674 | 0.00040674 | 0.00040674 | 0.0 | 0.01 Other | | 0.186 | | | 4.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5898 ave 5898 max 5898 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35791 ave 35791 max 35791 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35791 Ave neighs/atom = 308.543 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 12259 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.41 | 3.41 | 3.41 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12259 -344.77216 -344.77216 -8.2618671e-06 5.0383537e-05 -0.00012693221 5.1763072e-05 -344.77216 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: 5898 ave 5898 max 5898 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35791 ave 35791 max 35791 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35791 Ave neighs/atom = 308.543 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 : 12259 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12259 -344.77216 -344.77216 -8.2618671e-06 5.0383537e-05 -0.00012693221 5.1763072e-05 -344.77216 0 12300 -344.77216 -344.77216 0.00012979869 0.0011237301 -0.00058704863 -0.00014728538 -344.77216 0 12400 -344.77216 -344.77216 2.1190697e-07 2.0467923e-07 1.9264589e-07 2.383958e-07 -344.77216 0 12500 -344.77216 -344.77216 1.5457339e-09 -2.3115536e-09 5.6225348e-09 1.3262206e-09 -344.77216 0 12513 -344.77216 -344.77216 1.8241475e-10 1.0008635e-09 2.0829286e-09 -2.5365478e-09 -344.77216 0 Loop time of 5.25399 on 1 procs for 254 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -344.772160807 -344.772160807 -344.772160807 Force two-norm initial, final = 1.60125e-05 6.61885e-12 Force max component initial, final = 5.66743e-06 3.11141e-12 Final line search alpha, max atom move = 1 3.11141e-12 Iterations, force evaluations = 254 508 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.9411 | 4.9411 | 4.9411 | 0.0 | 94.04 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.015822 | 0.015822 | 0.015822 | 0.0 | 0.30 Output | 0.00010395 | 0.00010395 | 0.00010395 | 0.0 | 0.00 Modify | 0.00051951 | 0.00051951 | 0.00051951 | 0.0 | 0.01 Other | | 0.2965 | | | 5.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5898 ave 5898 max 5898 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35791 ave 35791 max 35791 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35791 Ave neighs/atom = 308.543 Neighbor list builds = 0 Dangerous builds = 0 Total wall time: 0:04:37 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 ***********************************************************